Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_carbontetrachloride.com Output=Isavuconazole_GALJUC_2113413_APF_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-105875.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= 105877. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 4-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00600 SCF Done: E(RAPF) = -1794.19965066 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02401 -24.77650 -24.76114 -19.19682 -14.46134 Alpha occ. eigenvalues -- -14.40032 -14.39141 -14.37573 -14.35976 -10.31182 Alpha occ. eigenvalues -- -10.30628 -10.30619 -10.30359 -10.27699 -10.27475 Alpha occ. eigenvalues -- -10.26794 -10.26665 -10.26491 -10.25982 -10.25615 Alpha occ. eigenvalues -- -10.25231 -10.25211 -10.24868 -10.24671 -10.24552 Alpha occ. eigenvalues -- -10.24116 -10.23976 -10.23733 -10.23673 -10.23173 Alpha occ. eigenvalues -- -10.21346 -8.04054 -5.98700 -5.98331 -5.98060 Alpha occ. eigenvalues -- -1.26041 -1.25039 -1.10407 -1.06448 -1.01408 Alpha occ. eigenvalues -- -0.93132 -0.92609 -0.90369 -0.90197 -0.86439 Alpha occ. eigenvalues -- -0.84992 -0.84119 -0.82338 -0.79994 -0.78944 Alpha occ. eigenvalues -- -0.77823 -0.76068 -0.75478 -0.69451 -0.68227 Alpha occ. eigenvalues -- -0.66693 -0.65259 -0.64799 -0.63901 -0.62439 Alpha occ. eigenvalues -- -0.61380 -0.60851 -0.58138 -0.57907 -0.56243 Alpha occ. eigenvalues -- -0.55403 -0.55299 -0.54088 -0.53166 -0.51689 Alpha occ. eigenvalues -- -0.50718 -0.49773 -0.49527 -0.48765 -0.47964 Alpha occ. eigenvalues -- -0.47699 -0.47562 -0.46418 -0.45911 -0.45663 Alpha occ. eigenvalues -- -0.45204 -0.44999 -0.44488 -0.44083 -0.43887 Alpha occ. eigenvalues -- -0.42665 -0.42434 -0.41824 -0.41221 -0.39860 Alpha occ. eigenvalues -- -0.39709 -0.39435 -0.39153 -0.38364 -0.37918 Alpha occ. eigenvalues -- -0.37357 -0.37145 -0.36531 -0.35976 -0.35492 Alpha occ. eigenvalues -- -0.34472 -0.33859 -0.31952 -0.31362 -0.30213 Alpha occ. eigenvalues -- -0.29848 -0.29676 -0.28658 -0.28632 -0.27869 Alpha occ. eigenvalues -- -0.26751 -0.25579 -0.24756 Alpha virt. eigenvalues -- -0.07054 -0.04140 -0.02631 -0.02157 -0.00593 Alpha virt. eigenvalues -- 0.00300 0.01196 0.02853 0.03438 0.05914 Alpha virt. eigenvalues -- 0.07511 0.08337 0.09718 0.10008 0.10402 Alpha virt. eigenvalues -- 0.11533 0.12255 0.13006 0.13373 0.13877 Alpha virt. eigenvalues -- 0.14793 0.14855 0.15398 0.15803 0.16581 Alpha virt. eigenvalues -- 0.16839 0.17026 0.17469 0.17781 0.17883 Alpha virt. eigenvalues -- 0.18270 0.19177 0.19375 0.20260 0.21076 Alpha virt. eigenvalues -- 0.22041 0.22558 0.22865 0.23438 0.24406 Alpha virt. eigenvalues -- 0.25117 0.25552 0.26174 0.26632 0.27669 Alpha virt. eigenvalues -- 0.28399 0.29645 0.29964 0.31070 0.31843 Alpha virt. eigenvalues -- 0.32345 0.33116 0.33701 0.34560 0.36142 Alpha virt. eigenvalues -- 0.36606 0.38304 0.38665 0.39796 0.40409 Alpha virt. eigenvalues -- 0.43130 0.43498 0.44112 0.47013 0.47521 Alpha virt. eigenvalues -- 0.48560 0.49223 0.49944 0.50459 0.51203 Alpha virt. eigenvalues -- 0.51681 0.52639 0.53039 0.53371 0.53692 Alpha virt. eigenvalues -- 0.53902 0.54706 0.54968 0.55568 0.56095 Alpha virt. eigenvalues -- 0.56480 0.57125 0.57552 0.57915 0.58312 Alpha virt. eigenvalues -- 0.58390 0.58910 0.59065 0.59693 0.59829 Alpha virt. eigenvalues -- 0.60216 0.60850 0.60989 0.61853 0.62344 Alpha virt. eigenvalues -- 0.63576 0.63661 0.65136 0.65255 0.65681 Alpha virt. eigenvalues -- 0.66097 0.66635 0.66851 0.68017 0.68425 Alpha virt. eigenvalues -- 0.69810 0.70492 0.70862 0.71732 0.72653 Alpha virt. eigenvalues -- 0.72887 0.73653 0.74256 0.74911 0.76570 Alpha virt. eigenvalues -- 0.76662 0.77427 0.78152 0.78373 0.78721 Alpha virt. eigenvalues -- 0.79295 0.79575 0.80068 0.80702 0.81617 Alpha virt. eigenvalues -- 0.81803 0.82113 0.82507 0.83067 0.83749 Alpha virt. eigenvalues -- 0.84038 0.84698 0.84881 0.85216 0.86049 Alpha virt. eigenvalues -- 0.86770 0.87325 0.87910 0.88140 0.88389 Alpha virt. eigenvalues -- 0.88903 0.89248 0.89940 0.90737 0.91690 Alpha virt. eigenvalues -- 0.92303 0.92337 0.93588 0.94033 0.94397 Alpha virt. eigenvalues -- 0.95294 0.96102 0.96319 0.97646 0.98321 Alpha virt. eigenvalues -- 0.99752 1.00347 1.01442 1.01779 1.01991 Alpha virt. eigenvalues -- 1.03217 1.04805 1.06887 1.08285 1.09615 Alpha virt. eigenvalues -- 1.10405 1.10824 1.11313 1.11850 1.12918 Alpha virt. eigenvalues -- 1.13556 1.14733 1.16343 1.17144 1.17678 Alpha virt. eigenvalues -- 1.18542 1.19721 1.20226 1.20662 1.21811 Alpha virt. eigenvalues -- 1.22561 1.23375 1.24568 1.26456 1.27044 Alpha virt. eigenvalues -- 1.27928 1.28769 1.29295 1.30654 1.30853 Alpha virt. eigenvalues -- 1.32747 1.33406 1.34448 1.35173 1.35628 Alpha virt. eigenvalues -- 1.36203 1.36590 1.37140 1.37370 1.37541 Alpha virt. eigenvalues -- 1.38185 1.39149 1.40089 1.40770 1.42352 Alpha virt. eigenvalues -- 1.43112 1.43219 1.43995 1.45499 1.46748 Alpha virt. eigenvalues -- 1.47005 1.48364 1.49171 1.50124 1.50376 Alpha virt. eigenvalues -- 1.51011 1.52120 1.52348 1.53735 1.54356 Alpha virt. eigenvalues -- 1.55285 1.56673 1.59354 1.60292 1.62455 Alpha virt. eigenvalues -- 1.63228 1.65822 1.66861 1.68006 1.69098 Alpha virt. eigenvalues -- 1.70008 1.73434 1.74736 1.75003 1.75709 Alpha virt. eigenvalues -- 1.76765 1.77096 1.77772 1.78822 1.79593 Alpha virt. eigenvalues -- 1.79882 1.80223 1.81600 1.81811 1.82816 Alpha virt. eigenvalues -- 1.82902 1.84011 1.84946 1.85855 1.86476 Alpha virt. eigenvalues -- 1.86911 1.88349 1.88611 1.89494 1.90462 Alpha virt. eigenvalues -- 1.91384 1.91818 1.92680 1.93320 1.93359 Alpha virt. eigenvalues -- 1.93934 1.94096 1.94952 1.95298 1.96082 Alpha virt. eigenvalues -- 1.96345 1.96827 1.97278 1.97938 1.98520 Alpha virt. eigenvalues -- 2.00247 2.00953 2.02216 2.03099 2.04578 Alpha virt. eigenvalues -- 2.04908 2.06148 2.06453 2.06997 2.07821 Alpha virt. eigenvalues -- 2.09183 2.09826 2.10204 2.10994 2.11258 Alpha virt. eigenvalues -- 2.11794 2.13275 2.14392 2.15121 2.16024 Alpha virt. eigenvalues -- 2.16565 2.18113 2.20482 2.22136 2.22502 Alpha virt. eigenvalues -- 2.22953 2.23853 2.24972 2.26260 2.26573 Alpha virt. eigenvalues -- 2.27272 2.28226 2.28599 2.29266 2.30207 Alpha virt. eigenvalues -- 2.30520 2.31887 2.32057 2.32574 2.33243 Alpha virt. eigenvalues -- 2.34776 2.34980 2.35986 2.36273 2.36979 Alpha virt. eigenvalues -- 2.39008 2.39366 2.39991 2.40273 2.40973 Alpha virt. eigenvalues -- 2.41293 2.42990 2.44125 2.44478 2.45513 Alpha virt. eigenvalues -- 2.47361 2.48393 2.48919 2.49656 2.49933 Alpha virt. eigenvalues -- 2.50647 2.51567 2.52030 2.53112 2.53824 Alpha virt. eigenvalues -- 2.55695 2.56445 2.57337 2.57698 2.58420 Alpha virt. eigenvalues -- 2.58999 2.59763 2.61797 2.62600 2.63187 Alpha virt. eigenvalues -- 2.63764 2.64298 2.65169 2.65430 2.65581 Alpha virt. eigenvalues -- 2.66354 2.68819 2.68883 2.69976 2.70377 Alpha virt. eigenvalues -- 2.71760 2.73066 2.74539 2.75622 2.75696 Alpha virt. eigenvalues -- 2.77558 2.78082 2.79984 2.81539 2.82613 Alpha virt. eigenvalues -- 2.83382 2.83710 2.84758 2.86527 2.88066 Alpha virt. eigenvalues -- 2.89502 2.91086 2.91505 2.93139 2.94698 Alpha virt. eigenvalues -- 2.96430 2.97150 3.02232 3.03848 3.05253 Alpha virt. eigenvalues -- 3.06061 3.07060 3.08540 3.09148 3.13049 Alpha virt. eigenvalues -- 3.14389 3.17531 3.18389 3.19479 3.21620 Alpha virt. eigenvalues -- 3.23289 3.25310 3.26973 3.29530 3.33557 Alpha virt. eigenvalues -- 3.36169 3.36747 3.38625 3.39762 3.45781 Alpha virt. eigenvalues -- 3.47262 3.48370 3.49261 3.49995 3.51623 Alpha virt. eigenvalues -- 3.52675 3.57675 3.59085 3.78331 3.79466 Alpha virt. eigenvalues -- 3.83930 3.95941 4.04560 4.06566 4.06792 Alpha virt. eigenvalues -- 4.10102 4.11679 4.13463 4.15439 4.15858 Alpha virt. eigenvalues -- 4.19271 4.23114 4.25273 4.27601 4.31581 Alpha virt. eigenvalues -- 4.34552 4.38567 4.40890 4.42998 4.44573 Alpha virt. eigenvalues -- 4.46036 4.48165 4.53518 4.64243 4.64945 Alpha virt. eigenvalues -- 4.68745 4.76196 4.87143 4.91494 5.32206 Alpha virt. eigenvalues -- 5.76085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.300861 -0.000067 0.000000 -0.000419 -0.000012 -0.000004 2 F -0.000067 9.101829 0.000000 0.000018 -0.000022 -0.000001 3 F 0.000000 0.000000 9.083740 0.000000 -0.000000 -0.000000 4 O -0.000419 0.000018 0.000000 8.224274 -0.002656 0.002877 5 N -0.000012 -0.000022 -0.000000 -0.002656 6.739741 0.285102 6 N -0.000004 -0.000001 -0.000000 0.002877 0.285102 6.793336 7 N -0.000000 -0.000000 0.000000 -0.000059 -0.076376 -0.065771 8 N -0.081248 -0.000000 0.000000 -0.015006 -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 0.000323 -0.116318 0.465386 11 C 0.000000 0.000004 -0.000001 0.000788 0.370035 -0.106844 12 C 0.001379 -0.006710 0.000000 -0.059868 0.244909 -0.055381 13 C 0.001366 0.001820 -0.000032 0.233689 -0.053087 -0.002465 14 C -0.059017 -0.007385 0.000000 -0.047937 0.004021 -0.000012 15 C 0.000671 -0.000108 -0.000000 -0.005974 -0.000092 0.000000 16 C 0.306758 0.000267 -0.000000 -0.010669 0.000055 -0.000052 17 C 0.312718 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084908 0.000000 0.000000 0.000503 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003241 0.000000 0.000000 0.000082 -0.000000 -0.000005 21 C 0.000250 -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 0.000057 -0.000000 -0.000000 -0.000106 0.000000 0.000003 26 C -0.000222 -0.060915 0.003599 -0.051131 -0.003567 0.000042 27 C 0.000003 0.002895 -0.038176 -0.008699 0.000903 0.000019 28 C 0.000000 -0.000061 0.288676 0.000752 -0.000012 0.000001 29 C 0.000000 0.002958 -0.043380 -0.000008 0.000011 0.000000 30 C -0.000001 -0.042818 0.003355 -0.000060 -0.000006 0.000000 31 C -0.000025 0.279141 0.000113 0.003024 -0.000967 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005525 -0.049411 33 H -0.000000 -0.000083 -0.000000 0.000027 -0.044441 0.003047 34 H 0.000980 0.000002 0.000000 0.285508 -0.000744 0.003060 35 H -0.001877 0.016107 -0.000000 0.003497 -0.000000 -0.000002 36 H -0.029141 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000059 -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 0.000118 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000786 0.015325 -0.000035 0.000006 42 H -0.000000 -0.000019 -0.000922 0.000000 0.000000 -0.000000 43 H 0.000000 0.000057 -0.000018 0.000000 0.000000 0.000000 44 H 0.000128 0.014597 -0.000000 0.003327 -0.032925 0.002944 45 H -0.000937 0.000123 -0.000000 -0.002087 -0.033787 0.005727 46 H 0.000116 -0.000005 0.000000 0.012009 -0.000002 -0.000000 47 H 0.002665 -0.000002 0.000000 0.000163 0.000001 -0.000000 48 H -0.000247 0.000052 -0.000000 0.000043 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081248 -0.000000 -0.000000 0.000000 0.001379 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006710 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000059 -0.015006 0.000000 0.000323 0.000788 -0.059868 5 N -0.076376 -0.000028 -0.000000 -0.116318 0.370035 0.244909 6 N -0.065771 -0.000032 -0.000000 0.465386 -0.106844 -0.055381 7 N 6.746662 0.000000 0.000000 0.452078 0.509653 0.005914 8 N 0.000000 6.961121 -0.000000 0.000001 -0.000003 -0.005385 9 N 0.000000 -0.000000 6.726263 -0.000000 -0.000000 0.000000 10 C 0.452078 0.000001 -0.000000 4.716738 -0.126431 0.009179 11 C 0.509653 -0.000003 -0.000000 -0.126431 4.717071 -0.037999 12 C 0.005914 -0.005385 0.000000 0.009179 -0.037999 5.088468 13 C -0.000005 -0.002839 0.000000 0.000241 -0.003884 0.331591 14 C -0.000000 -0.061286 0.000000 0.000005 0.000113 -0.070858 15 C 0.000000 -0.004960 -0.000000 -0.000000 -0.000000 0.005171 16 C -0.000000 0.402934 0.000000 0.000001 -0.000010 -0.008071 17 C 0.000000 -0.102726 -0.000000 0.000000 0.000000 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-0.000041 -0.000030 35 H 0.000002 0.000778 0.000195 0.004804 -0.003185 -0.003399 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000072 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000047 0.000002 -0.000009 42 H -0.005009 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.522409 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.533551 -0.020883 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020883 0.518694 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.535508 -0.026539 -0.024709 47 H -0.000000 -0.000001 -0.000003 -0.026539 0.554300 -0.026304 48 H -0.000001 -0.000006 -0.000003 -0.024709 -0.026304 0.542992 Mulliken charges: 1 1 S 0.326928 2 F -0.301659 3 F -0.296168 4 O -0.581629 5 N -0.285228 6 N -0.281555 7 N -0.499650 8 N -0.521927 9 N -0.510726 10 C 0.188674 11 C 0.273154 12 C -0.115492 13 C 0.244021 14 C -0.170612 15 C -0.376046 16 C 0.058954 17 C -0.396426 18 C 0.271161 19 C 0.274656 20 C 0.064080 21 C -0.152474 22 C -0.113772 23 C 0.048409 24 C -0.109743 25 C -0.139793 26 C -0.045410 27 C -0.182184 28 C 0.360869 29 C -0.185104 30 C -0.180793 31 C 0.325977 32 H 0.155140 33 H 0.174041 34 H 0.352171 35 H 0.162495 36 H 0.195587 37 H 0.149252 38 H 0.167269 39 H 0.168643 40 H 0.164856 41 H 0.182353 42 H 0.164538 43 H 0.165403 44 H 0.171946 45 H 0.179904 46 H 0.158678 47 H 0.145253 48 H 0.151977 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.326928 2 F -0.301659 3 F -0.296168 4 O -0.229457 5 N -0.285228 6 N -0.281555 7 N -0.499650 8 N -0.521927 9 N -0.510726 10 C 0.343815 11 C 0.447195 12 C 0.236358 13 C 0.244021 14 C -0.008116 15 C 0.079862 16 C 0.058954 17 C -0.200839 18 C 0.271161 19 C 0.274656 20 C 0.064080 21 C -0.003222 22 C 0.053497 23 C 0.048409 24 C 0.058900 25 C 0.025063 26 C -0.045410 27 C 0.000168 28 C 0.360869 29 C -0.020565 30 C -0.015390 31 C 0.325977 Electronic spatial extent (au): = 99929.9389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4966 Y= 0.5674 Z= -2.9458 Tot= 9.9592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.0412 YY= -193.3308 ZZ= -225.2881 XY= -77.9719 XZ= -73.2519 YZ= -8.0196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1789 YY= 11.8892 ZZ= -20.0681 XY= -77.9719 XZ= -73.2519 YZ= -8.0196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.8261 YYY= -5016.2567 ZZZ= -3770.4062 XYY= -827.1274 XXY= -1648.7011 XXZ= -1179.0139 XZZ= -840.7970 YZZ= -1541.7954 YYZ= -1202.8573 XYZ= -453.3696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4018.3084 YYYY= -91828.7457 ZZZZ= -56922.2976 XXXY= -2031.2661 XXXZ= -2621.7392 YYYX= -9899.4770 YYYZ= -26904.7535 ZZZX= -10755.3262 ZZZY= -23512.8511 XXYY= -15844.9299 XXZZ= -10495.7942 YYZZ= -21560.2833 XXYZ= -8283.2359 YYXZ= -4128.7746 ZZXY= -4500.3218 N-N= 3.119521604711D+03 E-N=-1.043901125302D+04 KE= 1.781270729578D+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 0.000480354 -0.000295811 0.000283974 2 9 0.000644564 -0.000198153 -0.000294298 3 9 0.001472716 -0.000441011 -0.000792651 4 8 0.001695019 0.000149513 0.000434017 5 7 0.000605917 0.001058690 -0.001100602 6 7 0.000417996 0.000799494 -0.000699058 7 7 0.001370635 0.000039312 0.000683646 8 7 0.001053526 0.000100720 -0.000360416 9 7 0.000456454 -0.000241891 0.000389014 10 6 0.001568541 0.000052584 0.001065045 11 6 -0.002814149 -0.001440465 -0.000230059 12 6 -0.001493162 -0.000506740 -0.000125192 13 6 -0.001129208 0.000285851 -0.000490715 14 6 -0.000037840 0.000267252 0.000038617 15 6 0.000141077 0.000096084 -0.000075168 16 6 -0.000869775 0.000240208 0.000150053 17 6 -0.000086976 -0.000029360 -0.000002149 18 6 -0.000281725 0.000179025 -0.000085336 19 6 -0.000731328 0.000419524 -0.000694166 20 6 -0.000140769 -0.000018977 -0.000116454 21 6 -0.000481548 0.000323669 0.000463507 22 6 -0.000045305 -0.000067725 0.000867162 23 6 -0.000217588 0.000123347 -0.000160245 24 6 0.000934451 -0.000358765 -0.000367024 25 6 0.000221689 -0.000021029 -0.000239280 26 6 -0.000095052 0.000139202 0.000249380 27 6 0.000311500 0.000083297 -0.000163721 28 6 -0.001783604 0.000494424 0.001062117 29 6 0.000287727 -0.000060374 -0.000230835 30 6 -0.000138338 0.000032131 0.000046942 31 6 -0.000448899 0.000153515 0.000205968 32 1 0.000191357 0.000008873 0.000125401 33 1 -0.000141210 -0.000067336 0.000209995 34 1 -0.000812879 -0.000878456 0.000330734 35 1 0.000201607 -0.000200332 0.000105392 36 1 -0.000209382 0.000096095 0.000045350 37 1 0.000124528 -0.000196812 0.000094034 38 1 -0.000288378 0.000125251 -0.000077253 39 1 -0.000084198 0.000029088 -0.000251826 40 1 0.000220501 -0.000165713 0.000044622 41 1 0.000001321 -0.000124823 -0.000256874 42 1 -0.000194274 0.000084662 -0.000035611 43 1 0.000118118 -0.000000429 -0.000129587 44 1 0.000295941 -0.000115551 0.000275898 45 1 -0.000245366 0.000112120 -0.000204091 46 1 -0.000024078 -0.000222153 0.000024643 47 1 0.000101139 0.000186764 0.000016926 48 1 -0.000121650 -0.000028793 -0.000029827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814149 RMS 0.000562813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002455035 RMS 0.000366319 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=-2.18323604D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03068431 RMS(Int)= 0.00020967 Iteration 2 RMS(Cart)= 0.00036136 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00023 0.00000 -0.00075 -0.00075 3.28919 R2 3.24315 -0.00038 0.00000 -0.00119 -0.00119 3.24197 R3 2.56382 -0.00073 0.00000 -0.00136 -0.00136 2.56246 R4 2.53228 0.00172 0.00000 0.00301 0.00301 2.53529 R5 2.64509 0.00126 0.00000 0.00277 0.00277 2.64785 R6 1.84082 0.00075 0.00000 0.00142 0.00142 1.84224 R7 2.55084 0.00097 0.00000 0.00160 0.00160 2.55243 R8 2.54926 -0.00156 0.00000 -0.00294 -0.00294 2.54632 R9 2.72490 0.00126 0.00000 0.00321 0.00321 2.72811 R10 2.49683 0.00018 0.00000 0.00033 0.00033 2.49716 R11 2.56605 0.00014 0.00000 0.00045 0.00045 2.56650 R12 2.49086 0.00246 0.00000 0.00400 0.00400 2.49487 R13 2.46268 0.00036 0.00000 0.00057 0.00057 2.46324 R14 2.60429 0.00027 0.00000 0.00059 0.00059 2.60487 R15 2.19673 0.00065 0.00000 0.00051 0.00051 2.19725 R16 2.04355 0.00023 0.00000 0.00064 0.00064 2.04419 R17 2.04342 -0.00010 0.00000 -0.00029 -0.00029 2.04313 R18 2.93810 -0.00004 0.00000 -0.00016 -0.00016 2.93793 R19 2.06374 -0.00037 0.00000 -0.00106 -0.00106 2.06268 R20 2.06327 -0.00019 0.00000 -0.00054 -0.00054 2.06273 R21 2.96117 -0.00045 0.00000 -0.00170 -0.00170 2.95947 R22 2.88145 0.00038 0.00000 0.00128 0.00128 2.88273 R23 2.89930 0.00001 0.00000 0.00004 0.00004 2.89933 R24 2.84190 -0.00009 0.00000 -0.00028 -0.00028 2.84162 R25 2.06775 -0.00030 0.00000 -0.00086 -0.00086 2.06688 R26 2.06373 0.00010 0.00000 0.00030 0.00030 2.06403 R27 2.06620 -0.00018 0.00000 -0.00053 -0.00053 2.06567 R28 2.06504 0.00002 0.00000 0.00006 0.00006 2.06510 R29 2.59217 0.00012 0.00000 0.00024 0.00024 2.59241 R30 2.04152 0.00013 0.00000 0.00035 0.00035 2.04187 R31 2.77717 -0.00003 0.00000 -0.00008 -0.00008 2.77709 R32 2.70264 -0.00044 0.00000 -0.00109 -0.00109 2.70155 R33 2.64943 0.00059 0.00000 0.00131 0.00131 2.65075 R34 2.64825 0.00069 0.00000 0.00151 0.00151 2.64977 R35 2.61752 -0.00006 0.00000 -0.00012 -0.00012 2.61740 R36 2.05135 -0.00015 0.00000 -0.00041 -0.00041 2.05094 R37 2.64930 0.00054 0.00000 0.00120 0.00120 2.65051 R38 2.05005 -0.00003 0.00000 -0.00009 -0.00009 2.04996 R39 2.64748 0.00046 0.00000 0.00100 0.00100 2.64849 R40 2.61949 -0.00011 0.00000 -0.00024 -0.00024 2.61925 R41 2.05012 0.00001 0.00000 0.00003 0.00003 2.05015 R42 2.04894 -0.00001 0.00000 -0.00003 -0.00003 2.04891 R43 2.63717 0.00035 0.00000 0.00077 0.00077 2.63794 R44 2.63889 0.00007 0.00000 0.00016 0.00016 2.63905 R45 2.62125 -0.00006 0.00000 -0.00012 -0.00012 2.62113 R46 2.04616 -0.00004 0.00000 -0.00010 -0.00010 2.04606 R47 2.62090 -0.00006 0.00000 -0.00014 -0.00014 2.62076 R48 2.62902 -0.00006 0.00000 -0.00014 -0.00014 2.62888 R49 2.04878 0.00004 0.00000 0.00011 0.00011 2.04889 R50 2.61794 0.00015 0.00000 0.00031 0.00031 2.61826 R51 2.04952 -0.00004 0.00000 -0.00011 -0.00011 2.04941 A1 1.56245 0.00018 0.00000 0.00047 0.00047 1.56292 A2 1.86617 -0.00066 0.00000 -0.00413 -0.00413 1.86204 A3 1.91329 -0.00029 0.00000 -0.00162 -0.00162 1.91167 A4 2.10048 0.00095 0.00000 0.00405 0.00405 2.10453 A5 2.26858 -0.00066 0.00000 -0.00240 -0.00240 2.26618 A6 1.78406 0.00127 0.00000 0.00479 0.00479 1.78885 A7 1.78362 0.00055 0.00000 0.00317 0.00317 1.78679 A8 1.96268 -0.00048 0.00000 -0.00171 -0.00171 1.96097 A9 2.01459 -0.00134 0.00000 -0.00552 -0.00552 2.00907 A10 2.11988 0.00066 0.00000 0.00272 0.00272 2.12260 A11 2.14869 0.00067 0.00000 0.00280 0.00280 2.15149 A12 1.92920 -0.00019 0.00000 -0.00081 -0.00081 1.92839 A13 2.14614 -0.00011 0.00000 -0.00086 -0.00086 2.14528 A14 2.20783 0.00029 0.00000 0.00165 0.00165 2.20948 A15 1.96903 -0.00043 0.00000 -0.00174 -0.00174 1.96728 A16 1.90734 -0.00011 0.00000 -0.00235 -0.00235 1.90499 A17 1.85098 0.00038 0.00000 0.00374 0.00374 1.85473 A18 1.92429 0.00032 0.00000 0.00116 0.00116 1.92545 A19 1.91268 0.00003 0.00000 0.00086 0.00086 1.91354 A20 1.89705 -0.00018 0.00000 -0.00162 -0.00162 1.89543 A21 1.92286 0.00005 0.00000 -0.00139 -0.00140 1.92145 A22 1.92479 -0.00038 0.00000 -0.00395 -0.00396 1.92083 A23 1.86721 0.00027 0.00000 0.00401 0.00402 1.87123 A24 1.91051 -0.00010 0.00000 -0.00219 -0.00219 1.90831 A25 1.91273 -0.00018 0.00000 0.00021 0.00022 1.91294 A26 1.92542 0.00034 0.00000 0.00345 0.00345 1.92887 A27 1.94337 0.00025 0.00000 0.00055 0.00055 1.94392 A28 1.93001 -0.00071 0.00000 -0.00555 -0.00555 1.92446 A29 1.88430 0.00023 0.00000 0.00278 0.00279 1.88708 A30 1.91188 0.00030 0.00000 0.00052 0.00052 1.91240 A31 1.90423 -0.00022 0.00000 0.00036 0.00035 1.90459 A32 1.88889 0.00015 0.00000 0.00146 0.00146 1.89035 A33 1.91977 0.00024 0.00000 0.00197 0.00197 1.92174 A34 1.93030 -0.00024 0.00000 -0.00212 -0.00212 1.92818 A35 1.93003 0.00006 0.00000 0.00057 0.00057 1.93061 A36 1.89840 -0.00005 0.00000 -0.00068 -0.00068 1.89772 A37 1.89357 -0.00002 0.00000 0.00113 0.00113 1.89470 A38 1.89092 -0.00000 0.00000 -0.00087 -0.00087 1.89005 A39 1.98123 0.00016 0.00000 0.00072 0.00072 1.98195 A40 2.13488 0.00057 0.00000 0.00229 0.00229 2.13717 A41 2.16682 -0.00073 0.00000 -0.00289 -0.00289 2.16393 A42 1.92858 -0.00013 0.00000 -0.00067 -0.00067 1.92791 A43 2.10936 -0.00013 0.00000 -0.00084 -0.00084 2.10852 A44 2.24486 0.00026 0.00000 0.00158 0.00158 2.24644 A45 1.98976 0.00027 0.00000 0.00118 0.00118 1.99094 A46 2.08812 -0.00011 0.00000 -0.00047 -0.00047 2.08765 A47 2.20517 -0.00016 0.00000 -0.00069 -0.00069 2.20448 A48 2.11742 -0.00023 0.00000 -0.00094 -0.00094 2.11648 A49 2.09288 -0.00006 0.00000 -0.00029 -0.00029 2.09259 A50 2.07288 0.00029 0.00000 0.00124 0.00123 2.07412 A51 2.10968 -0.00018 0.00000 -0.00070 -0.00070 2.10899 A52 2.09592 0.00027 0.00000 0.00150 0.00150 2.09741 A53 2.07737 -0.00009 0.00000 -0.00076 -0.00076 2.07660 A54 2.09280 -0.00032 0.00000 -0.00134 -0.00134 2.09146 A55 2.10224 -0.00017 0.00000 -0.00138 -0.00138 2.10086 A56 2.08810 0.00049 0.00000 0.00272 0.00272 2.09082 A57 2.09549 -0.00026 0.00000 -0.00110 -0.00110 2.09439 A58 2.09905 -0.00041 0.00000 -0.00170 -0.00170 2.09735 A59 2.08864 0.00068 0.00000 0.00279 0.00279 2.09143 A60 2.09396 -0.00047 0.00000 -0.00203 -0.00203 2.09193 A61 2.08830 0.00050 0.00000 0.00271 0.00270 2.09100 A62 2.10092 -0.00004 0.00000 -0.00068 -0.00068 2.10025 A63 2.10833 -0.00001 0.00000 0.00005 0.00005 2.10838 A64 2.07924 0.00029 0.00000 0.00173 0.00173 2.08098 A65 2.09559 -0.00028 0.00000 -0.00179 -0.00179 2.09381 A66 2.09785 0.00045 0.00000 0.00175 0.00175 2.09960 A67 2.14187 -0.00013 0.00000 -0.00055 -0.00055 2.14132 A68 2.04331 -0.00032 0.00000 -0.00118 -0.00117 2.04213 A69 2.09565 -0.00000 0.00000 0.00004 0.00004 2.09569 A70 2.08370 0.00022 0.00000 0.00137 0.00137 2.08506 A71 2.10382 -0.00022 0.00000 -0.00139 -0.00139 2.10243 A72 2.07330 -0.00029 0.00000 -0.00116 -0.00116 2.07214 A73 2.07598 0.00003 0.00000 0.00013 0.00013 2.07611 A74 2.13390 0.00026 0.00000 0.00102 0.00102 2.13493 A75 2.06467 -0.00018 0.00000 -0.00090 -0.00090 2.06378 A76 2.09623 0.00031 0.00000 0.00179 0.00179 2.09802 A77 2.12229 -0.00012 0.00000 -0.00090 -0.00090 2.12139 A78 2.08201 0.00003 0.00000 0.00011 0.00011 2.08212 A79 2.12203 -0.00019 0.00000 -0.00114 -0.00114 2.12089 A80 2.07914 0.00016 0.00000 0.00103 0.00103 2.08018 A81 2.08501 -0.00022 0.00000 -0.00089 -0.00089 2.08412 A82 2.05134 0.00001 0.00000 -0.00001 -0.00001 2.05133 A83 2.14683 0.00021 0.00000 0.00089 0.00089 2.14773 A84 3.13970 0.00004 0.00000 0.00213 0.00213 3.14184 A85 3.14462 -0.00006 0.00000 -0.00357 -0.00357 3.14106 D1 -0.00051 -0.00002 0.00000 -0.00165 -0.00165 -0.00216 D2 3.11788 0.00005 0.00000 0.00431 0.00432 3.12220 D3 0.00734 0.00001 0.00000 0.00106 0.00106 0.00840 D4 -3.10684 -0.00004 0.00000 -0.00131 -0.00131 -3.10814 D5 1.18463 0.00044 0.00000 0.02893 0.02894 1.21356 D6 -0.92626 0.00078 0.00000 0.03514 0.03513 -0.89113 D7 -3.02059 0.00041 0.00000 0.03079 0.03079 -2.98980 D8 0.00424 -0.00000 0.00000 -0.00034 -0.00034 0.00389 D9 3.10604 -0.00001 0.00000 0.00018 0.00018 3.10622 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-0.00093 -0.00093 0.01160 D29 3.13718 0.00001 0.00000 0.00045 0.00045 3.13763 D30 0.87210 0.00047 0.00000 0.03813 0.03813 0.91023 D31 2.99152 -0.00003 0.00000 0.03093 0.03093 3.02245 D32 -1.17788 0.00022 0.00000 0.03394 0.03394 -1.14394 D33 3.00990 0.00027 0.00000 0.03471 0.03471 3.04462 D34 -1.15386 -0.00023 0.00000 0.02751 0.02751 -1.12636 D35 0.95993 0.00001 0.00000 0.03051 0.03051 0.99044 D36 -1.18590 0.00025 0.00000 0.03397 0.03397 -1.15193 D37 0.93352 -0.00025 0.00000 0.02676 0.02676 0.96028 D38 3.04731 0.00000 0.00000 0.02977 0.02977 3.07708 D39 -1.03546 -0.00021 0.00000 -0.00937 -0.00937 -1.04483 D40 1.09441 -0.00016 0.00000 -0.01219 -0.01218 1.08222 D41 -3.12537 -0.00024 0.00000 -0.01191 -0.01191 -3.13728 D42 3.12948 0.00003 0.00000 -0.00371 -0.00371 3.12577 D43 -1.02384 0.00009 0.00000 -0.00652 -0.00652 -1.03037 D44 1.03957 0.00000 0.00000 -0.00624 -0.00625 1.03332 D45 1.02339 0.00010 0.00000 -0.00474 -0.00475 1.01864 D46 -3.12993 0.00016 0.00000 -0.00756 -0.00756 -3.13749 D47 -1.06652 0.00007 0.00000 -0.00728 -0.00729 -1.07381 D48 -0.02646 0.00001 0.00000 0.01606 0.01607 -0.01040 D49 3.13485 -0.00001 0.00000 0.01458 0.01458 -3.13376 D50 2.05804 0.00013 0.00000 0.01685 0.01685 2.07489 D51 -1.06383 0.00011 0.00000 0.01537 0.01536 -1.04847 D52 -2.12039 0.00011 0.00000 0.01646 0.01645 -2.10393 D53 1.04093 0.00009 0.00000 0.01497 0.01497 1.05589 D54 0.99931 -0.00019 0.00000 0.00151 0.00151 1.00083 D55 3.09667 -0.00024 0.00000 0.00058 0.00058 3.09724 D56 -1.09185 -0.00036 0.00000 -0.00152 -0.00152 -1.09337 D57 -1.14101 0.00034 0.00000 0.00781 0.00781 -1.13320 D58 0.95634 0.00028 0.00000 0.00687 0.00687 0.96322 D59 3.05101 0.00017 0.00000 0.00478 0.00478 3.05578 D60 3.07737 0.00011 0.00000 0.00552 0.00552 3.08289 D61 -1.10847 0.00006 0.00000 0.00459 0.00459 -1.10388 D62 0.98620 -0.00006 0.00000 0.00249 0.00249 0.98869 D63 2.35453 0.00005 0.00000 0.01467 0.01467 2.36919 D64 -0.81278 0.00014 0.00000 0.02133 0.02133 -0.79145 D65 -1.78041 0.00009 0.00000 0.01201 0.01201 -1.76839 D66 1.33547 0.00018 0.00000 0.01867 0.01867 1.35414 D67 0.29392 0.00009 0.00000 0.01360 0.01360 0.30752 D68 -2.87338 0.00018 0.00000 0.02026 0.02026 -2.85313 D69 -0.01264 -0.00001 0.00000 -0.00034 -0.00034 -0.01298 D70 -3.13596 -0.00003 0.00000 -0.00183 -0.00183 -3.13778 D71 3.09882 0.00004 0.00000 0.00221 0.00221 3.10104 D72 -0.02449 0.00002 0.00000 0.00072 0.00072 -0.02377 D73 2.85707 0.00001 0.00000 0.00104 0.00104 2.85811 D74 -0.28821 0.00002 0.00000 0.00205 0.00205 -0.28616 D75 -0.30373 0.00003 0.00000 0.00262 0.00262 -0.30111 D76 2.83417 0.00005 0.00000 0.00363 0.00363 2.83780 D77 3.12519 0.00003 0.00000 0.00135 0.00135 3.12654 D78 -0.03912 0.00007 0.00000 0.00333 0.00333 -0.03578 D79 -0.01275 0.00001 0.00000 0.00036 0.00035 -0.01240 D80 3.10612 0.00005 0.00000 0.00234 0.00234 3.10846 D81 -3.12825 -0.00003 0.00000 -0.00156 -0.00156 -3.12981 D82 0.00643 -0.00004 0.00000 -0.00211 -0.00211 0.00432 D83 0.00974 -0.00001 0.00000 -0.00058 -0.00058 0.00916 D84 -3.13876 -0.00003 0.00000 -0.00113 -0.00113 -3.13989 D85 0.00640 0.00001 0.00000 0.00027 0.00027 0.00667 D86 3.13742 0.00002 0.00000 0.00086 0.00086 3.13828 D87 -3.11272 -0.00004 0.00000 -0.00172 -0.00172 -3.11443 D88 0.01831 -0.00003 0.00000 -0.00114 -0.00114 0.01717 D89 3.14157 -0.00001 0.00000 -0.00057 -0.00057 3.14100 D90 0.00312 -0.00001 0.00000 -0.00069 -0.00069 0.00244 D91 0.01045 -0.00002 0.00000 -0.00112 -0.00112 0.00933 D92 -3.12799 -0.00003 0.00000 -0.00124 -0.00124 -3.12923 D93 3.13867 0.00001 0.00000 0.00034 0.00034 3.13901 D94 -0.00060 0.00003 0.00000 0.00120 0.00120 0.00061 D95 -0.00608 0.00001 0.00000 0.00046 0.00046 -0.00562 D96 3.13784 0.00003 0.00000 0.00133 0.00133 3.13917 D97 -0.00044 0.00000 0.00000 0.00018 0.00018 -0.00026 D98 -3.13505 0.00001 0.00000 0.00072 0.00072 -3.13434 D99 3.13881 -0.00001 0.00000 -0.00069 -0.00069 3.13812 D100 0.00419 -0.00000 0.00000 -0.00015 -0.00015 0.00405 D101 -3.12465 -0.00002 0.00000 -0.00135 -0.00135 -3.12600 D102 0.00978 0.00006 0.00000 0.00250 0.00250 0.01228 D103 -0.00169 -0.00000 0.00000 0.00006 0.00006 -0.00163 D104 3.13274 0.00008 0.00000 0.00391 0.00391 3.13665 D105 -0.01481 0.00005 0.00000 0.00227 0.00227 -0.01253 D106 3.12358 0.00003 0.00000 0.00130 0.00130 3.12488 D107 -3.13726 0.00002 0.00000 0.00080 0.00080 -3.13646 D108 0.00113 -0.00000 0.00000 -0.00018 -0.00018 0.00096 D109 -3.14030 -0.00001 0.00000 -0.00047 -0.00047 -3.14077 D110 0.00112 0.00000 0.00000 0.00007 0.00007 0.00119 D111 0.00855 -0.00010 0.00000 -0.00437 -0.00437 0.00418 D112 -3.13322 -0.00008 0.00000 -0.00384 -0.00384 -3.13705 D113 3.14153 0.00001 0.00000 0.00046 0.00046 -3.14120 D114 -0.00172 0.00002 0.00000 0.00088 0.00088 -0.00084 D115 0.00011 -0.00000 0.00000 -0.00008 -0.00008 0.00003 D116 3.14004 0.00001 0.00000 0.00035 0.00035 3.14039 D117 -0.00069 -0.00000 0.00000 -0.00004 -0.00004 -0.00072 D118 -3.14108 -0.00001 0.00000 -0.00033 -0.00033 -3.14141 D119 -3.14060 -0.00001 0.00000 -0.00047 -0.00047 -3.14107 D120 0.00220 -0.00002 0.00000 -0.00077 -0.00077 0.00143 D121 3.13851 -0.00002 0.00000 -0.00079 -0.00079 3.13771 D122 0.00006 0.00000 0.00000 0.00017 0.00017 0.00022 D123 -0.00426 -0.00001 0.00000 -0.00051 -0.00051 -0.00477 D124 3.14047 0.00001 0.00000 0.00045 0.00045 3.14093 Item Value Threshold Converged? Maximum Force 0.002455 0.000002 NO RMS Force 0.000366 0.000001 NO Maximum Displacement 0.118239 0.000006 NO RMS Displacement 0.030697 0.000004 NO Predicted change in Energy=-1.110059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973978 7.947159 6.677058 2 9 0 -2.003174 10.835363 2.805327 3 9 0 2.362054 9.377460 -0.062768 4 8 0 1.070146 8.413326 4.452050 5 7 0 1.109822 11.179136 5.107573 6 7 0 2.089354 10.905695 5.996453 7 7 0 2.732417 12.561134 4.596469 8 7 0 -0.487325 7.380277 6.483668 9 7 0 3.778029 4.252738 11.986862 10 6 0 3.036628 11.759223 5.649523 11 6 0 1.513381 12.164085 4.281351 12 6 0 -0.118469 10.420566 5.111737 13 6 0 -0.064463 9.185329 4.169225 14 6 0 -1.360045 8.327338 4.364015 15 6 0 -1.365719 7.104651 3.437213 16 6 0 -1.475860 7.876217 5.793787 17 6 0 -2.187720 7.261658 8.039073 18 6 0 -0.863777 7.031583 7.763039 19 6 0 2.992058 4.727279 11.273413 20 6 0 0.127840 6.450557 8.678874 21 6 0 -0.103296 6.393698 10.061246 22 6 0 0.829772 5.828086 10.914402 23 6 0 2.026172 5.311219 10.396012 24 6 0 2.272685 5.372365 9.017699 25 6 0 1.330412 5.937134 8.172545 26 6 0 0.055751 9.651013 2.721552 27 6 0 1.168401 9.295108 1.957365 28 6 0 1.281872 9.736490 0.647331 29 6 0 0.319276 10.534834 0.047827 30 6 0 -0.794495 10.898732 0.797743 31 6 0 -0.905388 10.455581 2.105790 32 1 0 3.977973 11.808151 6.180218 33 1 0 0.893511 12.554995 3.486432 34 1 0 0.920907 8.005711 5.324949 35 1 0 -2.223406 8.957270 4.131473 36 1 0 -2.736380 7.046986 8.944831 37 1 0 -1.012883 6.812366 10.479896 38 1 0 0.644609 5.790861 11.982628 39 1 0 3.199219 4.974490 8.617428 40 1 0 1.516363 5.979250 7.105206 41 1 0 1.940396 8.676062 2.396807 42 1 0 0.443384 10.861340 -0.978590 43 1 0 -1.579267 11.521108 0.381902 44 1 0 -0.944934 11.075886 4.830778 45 1 0 -0.270405 10.090304 6.140972 46 1 0 -0.477405 6.494527 3.615073 47 1 0 -2.253546 6.492788 3.616829 48 1 0 -1.369856 7.415886 2.389672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926914 0.000000 3 F 8.714600 5.422792 0.000000 4 O 4.639279 4.245381 4.793972 0.000000 5 N 5.439337 3.887063 5.616631 2.842708 0.000000 6 N 5.903685 5.190089 6.254921 3.104170 1.350690 7 N 7.627619 5.349046 5.655214 4.470829 2.191794 8 N 2.557772 5.269308 7.413739 2.760503 4.344635 9 N 9.350527 12.690698 13.170472 9.023109 10.120224 10 C 7.191317 5.860254 6.225602 4.061530 2.083937 11 C 6.607441 4.038602 5.230382 3.780713 1.347452 12 C 4.089243 3.007274 5.832372 2.424253 1.443656 13 C 4.035786 2.888153 4.882076 1.401184 2.496939 14 C 2.845959 3.022137 5.878195 2.433304 3.845240 15 C 3.713881 3.837166 5.595696 2.945499 5.051716 16 C 1.740563 4.238572 7.161183 2.927608 4.250402 17 C 1.715575 6.340151 9.529789 4.980639 5.900348 18 C 2.543734 6.351840 8.783643 4.075772 5.305543 19 C 8.190708 11.574520 12.269070 7.988221 9.120683 20 C 3.983511 7.633236 9.485504 4.754623 6.006491 21 C 4.701786 8.717011 10.838655 6.076095 6.993636 22 C 6.075696 9.942611 11.638050 6.964427 7.901356 23 C 6.766114 10.216177 11.226451 6.772572 7.952341 24 C 6.295684 9.312405 9.924901 5.615932 7.096473 25 C 4.980408 7.994528 8.984460 4.476757 6.076291 26 C 5.265777 2.376737 3.625783 2.357008 3.023130 27 C 6.422754 3.626337 2.347877 2.647763 3.671076 28 C 7.594180 4.081176 1.341617 4.033792 4.690904 29 C 7.841447 3.617721 2.350465 4.945885 5.161503 30 C 6.930243 2.344209 3.608122 4.796675 4.720136 31 C 5.609611 1.355995 4.067083 3.684898 3.687180 32 H 7.967669 6.936161 6.891613 4.792375 3.126103 33 H 6.809532 3.436834 4.984995 4.256412 2.137259 34 H 4.123319 4.785987 5.743352 0.974871 3.186467 35 H 2.839663 2.309631 6.228535 3.353525 4.123089 36 H 2.451440 7.251406 10.609523 6.044965 6.825868 37 H 4.426650 8.721479 11.362996 6.575486 7.241300 38 H 6.774428 10.801879 12.684829 7.985487 8.747360 39 H 7.121106 9.756804 9.768971 5.805938 7.428478 40 H 4.921295 7.379562 7.977648 3.628095 5.585215 41 H 6.557661 4.514556 2.592154 2.247307 3.781995 42 H 8.875796 4.506035 2.592667 5.989779 6.130784 43 H 7.372064 2.554004 4.508543 5.765744 5.447945 44 H 4.161094 2.297863 6.145537 3.360537 2.075885 45 H 3.491385 3.831987 6.776753 2.731627 2.039239 46 H 4.209367 4.671886 5.468120 2.603312 5.166470 47 H 3.463988 4.424836 6.569971 3.928484 5.957887 48 H 4.608376 3.502382 4.877437 3.346924 5.262873 6 7 8 9 10 6 N 0.000000 7 N 2.261408 0.000000 8 N 4.393772 6.385104 0.000000 9 N 9.110348 11.168736 7.632816 0.000000 10 C 1.321438 1.358134 5.682360 9.851845 0.000000 11 C 2.203830 1.320226 5.633635 11.273550 2.087125 12 C 2.427459 3.602094 3.355833 10.024577 3.469272 13 C 3.307166 4.404672 2.965413 10.010527 4.293364 14 C 4.605555 5.892988 2.480221 10.055345 5.723731 15 C 5.738918 6.921835 3.182521 10.377285 6.777907 16 C 4.682901 6.410274 1.303493 8.893094 5.954922 17 C 5.978684 8.008977 2.307530 7.760722 7.296016 18 C 5.181752 7.316811 1.378439 6.863601 6.483108 19 C 8.175206 10.296518 6.487385 1.162733 9.004352 20 C 5.557983 7.796731 2.462059 5.394170 6.769043 21 C 6.456653 8.714489 3.730935 4.832844 7.623075 22 C 7.180173 9.427104 4.876007 3.510570 8.232105 23 C 7.117462 9.311002 5.089705 2.592333 8.070126 24 C 6.307082 8.452044 4.250962 3.512200 7.260866 25 C 5.477040 7.657110 2.870390 4.834979 6.570658 26 C 4.053979 4.375918 4.427719 11.350889 4.680084 27 C 4.444815 4.480842 5.186080 11.525036 4.816032 28 C 5.534634 5.067384 6.537938 12.840844 5.673847 29 C 6.217465 5.533469 7.212620 13.927248 6.345245 30 C 5.945017 5.443620 6.693551 13.793969 6.241612 31 C 4.930349 4.885740 5.366385 12.571604 5.458664 32 H 2.101209 2.150966 6.295796 9.531073 1.081741 33 H 3.232714 2.147975 6.137414 12.227233 3.147248 34 H 3.197827 4.956222 1.927931 8.162661 4.320935 35 H 5.086690 6.145261 3.321703 10.947921 6.150071 36 H 6.846187 8.900664 3.350619 7.713579 8.148119 37 H 6.817660 9.038271 4.070451 5.636974 8.012643 38 H 8.005192 10.234788 5.834901 3.490582 9.025038 39 H 6.578791 8.599022 4.891967 3.494143 7.407260 40 H 5.082077 7.147989 2.522688 5.650357 6.151285 41 H 4.236851 4.534269 4.927000 10.719694 4.613867 42 H 7.166758 6.261809 8.286696 14.929716 7.173771 43 H 6.735035 6.118402 7.454554 14.703908 7.007925 44 H 3.254946 3.972880 4.074185 10.957703 4.121908 45 H 2.500842 4.184189 2.740208 9.200077 3.736747 46 H 5.631841 6.933240 3.002248 9.655112 6.648642 47 H 6.633034 7.914818 3.482232 10.557233 7.736480 48 H 6.095389 6.940618 4.188190 11.340735 6.993447 11 12 13 14 15 11 C 0.000000 12 C 2.528306 0.000000 13 C 3.372706 1.554688 0.000000 14 C 4.794167 2.546017 1.566086 0.000000 15 C 5.882147 3.918540 2.560924 1.534261 0.000000 16 C 5.441400 2.963345 2.518932 1.503719 2.482113 17 C 7.200862 4.778054 4.815024 3.914942 4.677334 18 C 6.641958 4.366932 4.265329 3.671325 4.355463 19 C 10.314141 8.947354 8.926703 8.924181 9.276214 20 C 7.341821 5.342856 5.277584 4.934989 5.489405 21 C 8.325755 6.380716 6.520017 6.146285 6.780633 22 C 9.198346 7.460628 7.587368 7.345008 7.896719 23 C 9.198576 7.656923 7.625769 7.546418 7.946458 24 C 8.314866 6.816047 6.596110 6.601922 6.883359 25 C 7.345052 5.618627 5.340696 5.239899 5.572755 26 C 3.297451 2.517051 1.525473 2.540527 3.002783 27 C 3.708227 3.587861 2.534626 3.622372 3.661942 28 C 4.376404 4.728618 3.810529 4.772753 4.660446 29 C 4.690743 5.084079 4.353658 5.130559 5.108160 30 C 4.366112 4.392743 3.851699 4.432856 4.657054 31 C 3.674574 3.107439 2.564850 3.136193 3.635013 32 H 3.131549 4.455096 5.221549 6.626393 7.629026 33 H 1.081178 2.867317 3.569113 4.870498 5.900237 34 H 4.328071 2.637667 1.923058 2.495912 3.099051 35 H 4.926429 2.744615 2.171283 1.093747 2.156345 36 H 8.123620 5.738215 5.875207 4.951512 5.675905 37 H 8.569999 6.529642 6.808453 6.310283 7.057572 38 H 10.034063 8.320193 8.548361 8.276208 8.876462 39 H 8.563520 7.277133 6.940410 7.079547 7.225709 40 H 6.798996 5.135356 4.625791 4.615340 4.798656 41 H 3.987499 3.827932 2.724019 3.858034 3.805545 42 H 5.523497 6.132050 5.437547 6.181986 6.073292 43 H 5.018326 5.071140 4.700458 5.109349 5.374535 44 H 2.743968 1.091525 2.187942 2.818635 4.229633 45 H 3.307666 1.091551 2.179260 2.730007 4.174224 46 H 6.045746 4.216945 2.778134 2.167756 1.092240 47 H 6.840682 4.713889 3.513831 2.173064 1.093103 48 H 5.868296 4.243077 2.828743 2.174596 1.092806 16 17 18 19 20 16 C 0.000000 17 C 2.434284 0.000000 18 C 2.228454 1.371843 0.000000 19 C 7.739794 6.611667 5.700878 0.000000 20 C 3.595565 2.535557 1.469574 4.231438 0.000000 21 C 4.721546 3.031067 2.503394 3.718537 1.402714 22 C 5.977582 4.407711 3.774600 2.452783 2.424410 23 C 6.326445 5.207327 4.271300 1.429600 2.801842 24 C 5.542064 4.941898 3.763585 2.453951 2.424389 25 C 4.158569 3.761574 2.485957 3.720241 1.402196 26 C 3.864500 6.246455 5.755305 10.295600 6.762973 27 C 4.870678 7.237792 6.554323 10.534682 7.372443 28 C 6.127945 8.532333 7.909086 11.871417 8.754132 29 C 6.580791 8.992148 8.555518 12.918407 9.550547 30 C 5.878802 8.222301 7.967120 12.734382 9.096658 31 C 4.536504 6.859253 6.612863 11.491250 7.766158 32 H 6.734518 7.883002 6.983085 8.777893 7.054830 33 H 5.729640 7.631510 7.203160 11.238955 8.050582 34 H 2.445623 4.193286 3.174635 7.100846 3.781042 35 H 2.119148 4.259778 4.329566 9.803122 5.700073 36 H 3.493653 1.080513 2.214387 6.604418 2.937722 37 H 4.827603 2.745856 2.729762 4.584409 2.162368 38 H 6.866357 5.073161 4.649683 2.672959 3.408378 39 H 6.184604 5.880880 4.633524 2.675497 3.408214 40 H 3.777791 4.029505 2.684254 4.595547 2.150944 41 H 4.883649 7.132815 6.274085 9.772052 6.906707 42 H 7.645884 10.059754 9.632850 13.936787 10.621732 43 H 6.525674 8.783245 8.668850 13.626377 9.872409 44 H 3.383364 5.136731 4.996112 9.864698 6.111657 45 H 2.544767 3.908979 3.512686 8.108492 4.455031 46 H 2.766365 4.804732 4.200398 8.591304 5.100033 47 H 2.694034 4.489069 4.405998 9.447575 5.594380 48 H 3.436733 5.710377 5.410811 10.255523 6.536743 21 22 23 24 25 21 C 0.000000 22 C 1.385067 0.000000 23 C 2.412148 1.402587 0.000000 24 C 2.788798 2.426347 1.401518 0.000000 25 C 2.414779 2.789321 2.412396 1.386047 0.000000 26 C 8.031594 9.073956 9.034030 7.928625 6.717960 27 C 8.701050 9.610589 9.371120 8.152035 7.066166 28 C 10.085372 10.995124 10.731904 9.491594 8.430084 29 C 10.844175 11.853124 11.716850 10.532118 9.390010 30 C 10.324029 11.432257 11.458762 10.368993 9.138950 31 C 8.968362 10.100304 10.187554 9.149520 7.888009 32 H 7.812518 8.251354 7.987025 7.237310 6.741498 33 H 9.065506 10.021483 10.074597 9.169909 8.120754 34 H 5.106867 5.999362 5.847869 4.732676 3.543376 35 H 6.799190 8.069810 8.402205 7.545965 6.170990 36 H 2.933650 4.252337 5.272638 5.282082 4.285673 37 H 1.085311 2.133772 3.390624 3.873833 3.403077 38 H 2.148135 1.084794 2.157805 3.408309 3.874074 39 H 3.873676 3.408664 2.157032 1.084890 2.148730 40 H 3.396061 3.873530 3.396406 2.144286 1.084235 41 H 8.254058 9.049524 8.678525 7.406824 6.421290 42 H 11.922108 12.919993 12.755023 11.549935 10.429665 43 H 11.052535 12.212598 12.322512 11.279254 10.017042 44 H 7.070292 8.227969 8.545799 7.772615 6.538455 45 H 5.390860 6.493268 6.798476 6.082912 4.892722 46 H 6.457807 7.445339 7.324564 6.165275 4.934516 47 H 6.794403 7.950048 8.103667 7.135231 5.823063 48 H 7.842326 8.945976 8.947854 7.834209 6.551319 26 27 28 29 30 26 C 0.000000 27 C 1.395937 0.000000 28 C 2.411031 1.387041 0.000000 29 C 2.828320 2.429870 1.386848 0.000000 30 C 2.445560 2.787346 2.384267 1.391144 0.000000 31 C 1.396525 2.381035 2.725491 2.396100 1.385521 32 H 5.656805 5.660527 6.494119 7.253525 7.250830 33 H 3.117691 3.611160 4.019364 4.029243 3.580729 34 H 3.198935 3.614473 5.000600 5.882724 5.639838 35 H 2.768341 4.042924 5.003339 5.062618 4.113978 36 H 7.301106 8.314207 9.603555 10.032885 9.218563 37 H 8.330174 9.140873 10.511696 11.156141 10.511431 38 H 10.050624 10.632968 12.019278 12.847202 12.379944 39 H 8.155525 8.194412 9.480258 10.613649 10.592160 40 H 5.901834 6.133209 7.475024 8.484866 8.326191 41 H 2.146596 1.082730 2.149146 3.405990 3.870000 42 H 3.912314 3.405667 2.147550 1.084224 2.165433 43 H 3.412405 3.871284 3.382518 2.165366 1.084501 44 H 2.735045 3.986711 4.924823 4.976705 4.039726 45 H 3.462916 4.495005 5.719688 6.137731 5.429394 46 H 3.323558 3.646907 4.734223 5.448305 5.237835 47 H 4.013572 4.724039 5.642579 5.974556 5.430324 48 H 2.671758 3.187651 3.930982 4.250323 3.872402 31 32 33 34 35 31 C 0.000000 32 H 6.502124 0.000000 33 H 3.090267 4.162712 0.000000 34 H 4.438490 4.953352 4.906821 0.000000 35 H 2.843500 7.126148 4.803631 3.495219 0.000000 36 H 7.857705 8.682990 8.562032 5.234352 5.203916 37 H 9.132920 8.267633 9.247740 5.633569 6.809440 38 H 11.032408 8.999281 10.862818 7.021865 8.938249 39 H 9.449421 7.296943 9.439675 5.021894 8.086482 40 H 7.134183 6.394624 7.531527 2.762323 5.630059 41 H 3.368956 5.317509 4.162857 3.172182 4.519446 42 H 3.390756 8.039795 4.796614 6.936660 6.070419 43 H 2.135709 8.036528 4.101422 6.560686 4.587751 44 H 2.794978 5.156764 2.715679 3.626506 2.571391 45 H 4.101136 4.582713 3.804733 2.535872 3.022592 46 H 4.260405 7.393576 6.214921 2.676309 3.062727 47 H 4.450224 8.582301 6.831642 3.909445 2.517824 48 H 3.088052 7.890469 5.721552 3.769793 2.477555 36 37 38 39 40 36 H 0.000000 37 H 2.319895 0.000000 38 H 4.715628 2.459462 0.000000 39 H 6.295535 4.958667 4.303146 0.000000 40 H 4.755008 4.298803 4.958295 2.475552 0.000000 41 H 8.209917 8.805200 10.094128 7.347271 5.442574 42 H 11.096597 12.239764 13.919175 11.590219 9.504412 43 H 9.730387 11.156278 13.128526 11.554913 9.246509 44 H 6.030484 7.077765 9.033664 8.290944 6.099730 45 H 4.817098 5.488389 7.310773 6.659029 4.585090 46 H 5.815024 6.893008 8.471720 6.391528 4.052364 47 H 5.378464 6.981624 8.881363 7.552739 5.161852 48 H 6.706234 8.120554 9.935974 8.100728 5.712306 41 42 43 44 45 41 H 0.000000 42 H 4.290664 0.000000 43 H 4.954004 2.525341 0.000000 44 H 4.473087 5.976807 4.515873 0.000000 45 H 4.572362 7.196677 6.076776 1.772842 0.000000 46 H 3.476928 6.404580 6.077336 4.762917 4.399162 47 H 4.883062 6.890250 6.016927 4.918427 4.821438 48 H 3.542014 5.148222 4.574696 4.419860 4.736407 46 47 48 46 H 0.000000 47 H 1.776143 0.000000 48 H 1.773973 1.771703 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305460 0.0725256 0.0656021 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5464786810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.020298 -0.008923 0.011958 Rot= 1.000000 0.000372 0.000233 -0.000373 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2269 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1161. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19970721 A.U. after 10 cycles NFock= 10 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 0.000448558 -0.000228353 -0.000272779 2 9 -0.000073891 -0.000325171 -0.000081684 3 9 0.000417891 -0.000155022 -0.000230268 4 8 0.001305399 0.001214612 -0.001594232 5 7 0.001519582 0.000320827 0.000616521 6 7 -0.000251871 -0.000696482 0.000687763 7 7 0.000378298 0.000756605 -0.000385116 8 7 -0.000498927 -0.000555473 0.000541463 9 7 -0.000052856 -0.000087897 0.000062285 10 6 -0.001383150 -0.000094573 -0.000852757 11 6 0.000001356 -0.000198804 0.000283478 12 6 -0.000183278 -0.000099880 -0.000239753 13 6 -0.000129659 0.000139981 0.000129933 14 6 0.000316958 0.000018515 -0.000289965 15 6 -0.000151252 -0.000003381 -0.000041621 16 6 -0.001281763 0.000636901 0.000081089 17 6 0.000263297 0.000012951 -0.000088490 18 6 0.000086282 -0.000150676 0.000449804 19 6 0.000193510 0.000131191 -0.000065989 20 6 0.000134305 -0.000070824 0.000003315 21 6 -0.000073731 0.000052380 -0.000171361 22 6 0.000225106 -0.000125210 0.000060687 23 6 -0.000277647 0.000035691 -0.000024209 24 6 0.000188047 -0.000123846 0.000149297 25 6 -0.000273654 0.000162632 0.000038650 26 6 -0.000026059 -0.000230946 0.000149777 27 6 -0.000077964 -0.000128960 0.000055420 28 6 -0.000635005 0.000236870 0.000455648 29 6 0.000249499 -0.000084735 -0.000167245 30 6 -0.000065878 -0.000012774 0.000074584 31 6 -0.000178290 -0.000020972 0.000090267 32 1 -0.000126743 -0.000036631 -0.000052306 33 1 0.000160720 0.000129433 0.000033157 34 1 -0.000348658 -0.000637967 0.000863030 35 1 -0.000082509 0.000101652 -0.000107051 36 1 -0.000005067 0.000034301 -0.000061418 37 1 0.000013595 -0.000027242 -0.000007035 38 1 0.000003380 0.000002193 -0.000045035 39 1 -0.000054074 0.000023186 0.000018311 40 1 0.000063086 -0.000064297 0.000030983 41 1 0.000051951 -0.000011379 0.000027577 42 1 -0.000059210 0.000022914 0.000030309 43 1 0.000021440 0.000004326 -0.000029088 44 1 0.000222351 0.000160451 -0.000004162 45 1 0.000118377 0.000007722 -0.000136092 46 1 -0.000032650 -0.000000822 -0.000016071 47 1 -0.000051331 -0.000058303 -0.000008198 48 1 -0.000007869 0.000025289 0.000038576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594232 RMS 0.000375779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307476 RMS 0.000297742 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= -5.65D-05 DEPred=-1.11D-04 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9254D-01 Trust test= 5.09D-01 RLast= 1.31D-01 DXMaxT set to 3.93D-01 ITU= 1 0 Eigenvalues --- 0.00223 0.00246 0.00313 0.00501 0.00735 Eigenvalues --- 0.01090 0.01167 0.01268 0.01349 0.01480 Eigenvalues --- 0.01690 0.01694 0.01704 0.01711 0.01791 Eigenvalues --- 0.01992 0.02065 0.02069 0.02131 0.02138 Eigenvalues --- 0.02159 0.02173 0.02174 0.02174 0.02203 Eigenvalues --- 0.02204 0.02210 0.02223 0.02232 0.02234 Eigenvalues --- 0.02246 0.02256 0.02261 0.02261 0.02346 Eigenvalues --- 0.02457 0.02509 0.02544 0.04169 0.04354 Eigenvalues --- 0.04657 0.05144 0.05391 0.05572 0.05611 Eigenvalues --- 0.05830 0.06434 0.07219 0.09573 0.12764 Eigenvalues --- 0.15422 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 0.16005 0.16418 Eigenvalues --- 0.17280 0.17623 0.18439 0.21986 0.22098 Eigenvalues --- 0.22372 0.22864 0.23430 0.23530 0.23674 Eigenvalues --- 0.23809 0.24521 0.24570 0.24725 0.24992 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25974 0.27239 0.29015 0.29099 Eigenvalues --- 0.30447 0.31130 0.33025 0.33649 0.34395 Eigenvalues --- 0.34489 0.34517 0.34535 0.34578 0.34704 Eigenvalues --- 0.35330 0.35414 0.35420 0.35449 0.35485 Eigenvalues --- 0.35499 0.35665 0.35791 0.35827 0.35909 Eigenvalues --- 0.36010 0.38771 0.40979 0.41601 0.42338 Eigenvalues --- 0.42860 0.43074 0.44947 0.45362 0.45581 Eigenvalues --- 0.46623 0.46626 0.46872 0.46887 0.47447 Eigenvalues --- 0.47688 0.48013 0.48129 0.48884 0.51791 Eigenvalues --- 0.52311 0.53614 0.54190 0.56458 0.58951 Eigenvalues --- 0.61985 0.63866 1.26123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.44118535D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90281 0.09719 Iteration 1 RMS(Cart)= 0.02940396 RMS(Int)= 0.00019434 Iteration 2 RMS(Cart)= 0.00033031 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28919 -0.00050 0.00007 -0.00147 -0.00139 3.28779 R2 3.24197 0.00013 0.00012 -0.00052 -0.00040 3.24156 R3 2.56246 -0.00007 0.00013 -0.00090 -0.00076 2.56169 R4 2.53529 0.00050 -0.00029 0.00237 0.00207 2.53736 R5 2.64785 0.00031 -0.00027 0.00209 0.00182 2.64968 R6 1.84224 0.00109 -0.00014 0.00223 0.00209 1.84433 R7 2.55243 -0.00067 -0.00016 0.00013 -0.00002 2.55241 R8 2.54632 0.00014 0.00029 -0.00156 -0.00127 2.54504 R9 2.72811 0.00035 -0.00031 0.00250 0.00218 2.73030 R10 2.49716 -0.00002 -0.00003 0.00016 0.00013 2.49729 R11 2.56650 0.00003 -0.00004 0.00030 0.00025 2.56676 R12 2.49487 -0.00048 -0.00039 0.00187 0.00149 2.49635 R13 2.46324 0.00060 -0.00006 0.00098 0.00093 2.46417 R14 2.60487 0.00014 -0.00006 0.00055 0.00050 2.60537 R15 2.19725 0.00004 -0.00005 0.00032 0.00027 2.19752 R16 2.04419 -0.00014 -0.00006 0.00012 0.00006 2.04425 R17 2.04313 -0.00007 0.00003 -0.00030 -0.00027 2.04286 R18 2.93793 0.00014 0.00002 0.00025 0.00027 2.93820 R19 2.06268 -0.00007 0.00010 -0.00077 -0.00066 2.06202 R20 2.06273 -0.00015 0.00005 -0.00060 -0.00055 2.06218 R21 2.95947 0.00092 0.00016 0.00133 0.00150 2.96097 R22 2.88273 -0.00060 -0.00012 -0.00058 -0.00070 2.88202 R23 2.89933 0.00005 -0.00000 0.00012 0.00012 2.89945 R24 2.84162 0.00084 0.00003 0.00158 0.00161 2.84323 R25 2.06688 0.00015 0.00008 -0.00023 -0.00014 2.06674 R26 2.06403 -0.00003 -0.00003 0.00012 0.00009 2.06413 R27 2.06567 0.00007 0.00005 -0.00017 -0.00012 2.06554 R28 2.06510 -0.00003 -0.00001 -0.00002 -0.00003 2.06508 R29 2.59241 -0.00026 -0.00002 -0.00023 -0.00026 2.59215 R30 2.04187 -0.00006 -0.00003 0.00011 0.00007 2.04195 R31 2.77709 0.00013 0.00001 0.00019 0.00020 2.77729 R32 2.70155 0.00008 0.00011 -0.00052 -0.00042 2.70114 R33 2.65075 -0.00007 -0.00013 0.00067 0.00054 2.65129 R34 2.64977 -0.00011 -0.00015 0.00075 0.00060 2.65037 R35 2.61740 0.00014 0.00001 0.00013 0.00014 2.61753 R36 2.05094 -0.00002 0.00004 -0.00029 -0.00025 2.05069 R37 2.65051 -0.00018 -0.00012 0.00044 0.00033 2.65083 R38 2.04996 -0.00004 0.00001 -0.00014 -0.00013 2.04984 R39 2.64849 -0.00012 -0.00010 0.00042 0.00033 2.64881 R40 2.61925 0.00016 0.00002 0.00009 0.00011 2.61936 R41 2.05015 -0.00006 -0.00000 -0.00010 -0.00010 2.05004 R42 2.04891 -0.00002 0.00000 -0.00006 -0.00006 2.04885 R43 2.63794 -0.00022 -0.00008 0.00012 0.00004 2.63798 R44 2.63905 -0.00007 -0.00002 -0.00001 -0.00003 2.63902 R45 2.62113 -0.00015 0.00001 -0.00028 -0.00027 2.62085 R46 2.04606 0.00005 0.00001 0.00004 0.00005 2.04611 R47 2.62076 -0.00006 0.00001 -0.00016 -0.00014 2.62062 R48 2.62888 0.00012 0.00001 0.00010 0.00012 2.62900 R49 2.04889 -0.00003 -0.00001 0.00001 -0.00000 2.04889 R50 2.61826 0.00002 -0.00003 0.00022 0.00019 2.61844 R51 2.04941 -0.00000 0.00001 -0.00007 -0.00006 2.04935 A1 1.56292 0.00033 -0.00005 0.00108 0.00103 1.56396 A2 1.86204 -0.00014 0.00040 -0.00301 -0.00261 1.85943 A3 1.91167 0.00057 0.00016 0.00052 0.00068 1.91235 A4 2.10453 -0.00020 -0.00039 0.00194 0.00154 2.10607 A5 2.26618 -0.00037 0.00023 -0.00234 -0.00211 2.26406 A6 1.78885 -0.00102 -0.00047 -0.00004 -0.00051 1.78834 A7 1.78679 -0.00087 -0.00031 -0.00055 -0.00085 1.78594 A8 1.96097 0.00052 0.00017 0.00054 0.00071 1.96168 A9 2.00907 0.00114 0.00054 0.00004 0.00057 2.00964 A10 2.12260 -0.00060 -0.00026 -0.00019 -0.00045 2.12215 A11 2.15149 -0.00053 -0.00027 0.00014 -0.00013 2.15136 A12 1.92839 0.00019 0.00008 0.00003 0.00011 1.92850 A13 2.14528 0.00010 0.00008 0.00004 0.00012 2.14541 A14 2.20948 -0.00029 -0.00016 -0.00010 -0.00026 2.20922 A15 1.96728 0.00056 0.00017 0.00062 0.00079 1.96807 A16 1.90499 -0.00031 0.00023 -0.00199 -0.00176 1.90322 A17 1.85473 -0.00023 -0.00036 0.00047 0.00011 1.85483 A18 1.92545 0.00009 -0.00011 0.00224 0.00213 1.92758 A19 1.91354 -0.00025 -0.00008 -0.00094 -0.00103 1.91251 A20 1.89543 0.00012 0.00016 -0.00052 -0.00036 1.89507 A21 1.92145 -0.00047 0.00014 -0.00129 -0.00116 1.92030 A22 1.92083 0.00108 0.00038 0.00413 0.00452 1.92535 A23 1.87123 -0.00039 -0.00039 -0.00073 -0.00111 1.87012 A24 1.90831 -0.00006 0.00021 -0.00051 -0.00030 1.90801 A25 1.91294 0.00074 -0.00002 0.00138 0.00136 1.91430 A26 1.92887 -0.00091 -0.00034 -0.00299 -0.00333 1.92555 A27 1.94392 -0.00023 -0.00005 0.00139 0.00133 1.94525 A28 1.92446 0.00131 0.00054 0.00468 0.00521 1.92967 A29 1.88708 -0.00045 -0.00027 -0.00229 -0.00256 1.88453 A30 1.91240 -0.00053 -0.00005 0.00061 0.00055 1.91295 A31 1.90459 0.00022 -0.00003 -0.00221 -0.00225 1.90234 A32 1.89035 -0.00033 -0.00014 -0.00240 -0.00254 1.88781 A33 1.92174 0.00004 -0.00019 0.00135 0.00116 1.92290 A34 1.92818 0.00004 0.00021 -0.00108 -0.00087 1.92730 A35 1.93061 -0.00007 -0.00006 0.00003 -0.00003 1.93058 A36 1.89772 -0.00003 0.00007 -0.00045 -0.00038 1.89734 A37 1.89470 0.00001 -0.00011 0.00070 0.00059 1.89529 A38 1.89005 0.00000 0.00008 -0.00056 -0.00048 1.88957 A39 1.98195 -0.00056 -0.00007 -0.00097 -0.00105 1.98090 A40 2.13717 -0.00022 -0.00022 0.00065 0.00042 2.13758 A41 2.16393 0.00077 0.00028 0.00019 0.00046 2.16439 A42 1.92791 0.00012 0.00007 -0.00022 -0.00016 1.92775 A43 2.10852 -0.00010 0.00008 -0.00079 -0.00071 2.10781 A44 2.24644 -0.00002 -0.00015 0.00100 0.00085 2.24728 A45 1.99094 -0.00040 -0.00011 -0.00042 -0.00054 1.99040 A46 2.08765 0.00029 0.00005 0.00052 0.00057 2.08821 A47 2.20448 0.00011 0.00007 -0.00009 -0.00002 2.20446 A48 2.11648 -0.00009 0.00009 -0.00079 -0.00070 2.11578 A49 2.09259 0.00017 0.00003 0.00029 0.00032 2.09291 A50 2.07412 -0.00009 -0.00012 0.00050 0.00038 2.07450 A51 2.10899 0.00005 0.00007 -0.00028 -0.00021 2.10878 A52 2.09741 -0.00002 -0.00015 0.00084 0.00070 2.09811 A53 2.07660 -0.00003 0.00007 -0.00054 -0.00047 2.07614 A54 2.09146 0.00001 0.00013 -0.00078 -0.00065 2.09081 A55 2.10086 -0.00001 0.00013 -0.00084 -0.00071 2.10015 A56 2.09082 -0.00000 -0.00026 0.00162 0.00136 2.09218 A57 2.09439 0.00004 0.00011 -0.00053 -0.00043 2.09397 A58 2.09735 -0.00003 0.00016 -0.00109 -0.00092 2.09643 A59 2.09143 -0.00001 -0.00027 0.00162 0.00135 2.09278 A60 2.09193 -0.00000 0.00020 -0.00122 -0.00102 2.09091 A61 2.09100 0.00001 -0.00026 0.00163 0.00137 2.09237 A62 2.10025 -0.00000 0.00007 -0.00041 -0.00035 2.09990 A63 2.10838 0.00004 -0.00000 0.00017 0.00016 2.10854 A64 2.08098 0.00007 -0.00017 0.00133 0.00117 2.08214 A65 2.09381 -0.00011 0.00017 -0.00151 -0.00133 2.09248 A66 2.09960 -0.00016 -0.00017 0.00065 0.00047 2.10007 A67 2.14132 -0.00001 0.00005 -0.00031 -0.00027 2.14105 A68 2.04213 0.00018 0.00011 -0.00023 -0.00012 2.04201 A69 2.09569 -0.00010 -0.00000 -0.00033 -0.00033 2.09536 A70 2.08506 0.00005 -0.00013 0.00099 0.00086 2.08593 A71 2.10243 0.00005 0.00014 -0.00067 -0.00053 2.10190 A72 2.07214 -0.00011 0.00011 -0.00098 -0.00087 2.07128 A73 2.07611 -0.00000 -0.00001 0.00007 0.00006 2.07617 A74 2.13493 0.00011 -0.00010 0.00091 0.00081 2.13574 A75 2.06378 -0.00007 0.00009 -0.00067 -0.00058 2.06319 A76 2.09802 0.00010 -0.00017 0.00141 0.00123 2.09925 A77 2.12139 -0.00003 0.00009 -0.00073 -0.00065 2.12074 A78 2.08212 -0.00003 -0.00001 0.00004 0.00003 2.08215 A79 2.12089 -0.00002 0.00011 -0.00082 -0.00071 2.12018 A80 2.08018 0.00005 -0.00010 0.00078 0.00068 2.08085 A81 2.08412 -0.00005 0.00009 -0.00065 -0.00057 2.08355 A82 2.05133 0.00015 0.00000 0.00038 0.00038 2.05171 A83 2.14773 -0.00010 -0.00009 0.00028 0.00020 2.14792 A84 3.14184 -0.00014 -0.00021 -0.00412 -0.00433 3.13750 A85 3.14106 0.00017 0.00035 0.00441 0.00476 3.14581 D1 -0.00216 0.00011 0.00016 0.00459 0.00475 0.00260 D2 3.12220 -0.00010 -0.00042 -0.00357 -0.00399 3.11821 D3 0.00840 -0.00008 -0.00010 -0.00316 -0.00326 0.00513 D4 -3.10814 -0.00004 0.00013 -0.00278 -0.00266 -3.11080 D5 1.21356 0.00013 -0.00281 0.02516 0.02235 1.23591 D6 -0.89113 -0.00018 -0.00341 0.02398 0.02057 -0.87057 D7 -2.98980 0.00053 -0.00299 0.02567 0.02268 -2.96712 D8 0.00389 -0.00003 0.00003 -0.00126 -0.00123 0.00266 D9 3.10622 0.00002 -0.00002 0.00145 0.00144 3.10766 D10 -0.00504 -0.00001 -0.00012 0.00081 0.00070 -0.00435 D11 -3.13864 0.00006 -0.00031 0.00374 0.00344 -3.13520 D12 -3.10261 -0.00008 -0.00004 -0.00237 -0.00240 -3.10501 D13 0.04698 -0.00001 -0.00023 0.00057 0.00034 0.04732 D14 -1.59152 0.00016 -0.00036 0.00634 0.00598 -1.58554 D15 2.54582 -0.00011 -0.00050 0.00449 0.00399 2.54980 D16 0.50484 0.00003 -0.00060 0.00585 0.00524 0.51008 D17 1.50187 0.00025 -0.00043 0.00977 0.00934 1.51122 D18 -0.64398 -0.00002 -0.00057 0.00792 0.00735 -0.63662 D19 -2.68495 0.00011 -0.00067 0.00928 0.00861 -2.67634 D20 -0.00164 0.00005 0.00006 0.00136 0.00142 -0.00022 D21 3.13281 0.00001 -0.00001 0.00035 0.00034 3.13315 D22 -0.00125 -0.00006 -0.00013 -0.00090 -0.00103 -0.00228 D23 -3.13557 -0.00001 -0.00006 0.00014 0.00008 -3.13549 D24 0.00372 0.00004 0.00014 0.00002 0.00016 0.00388 D25 3.13695 -0.00003 0.00034 -0.00305 -0.00270 3.13424 D26 -0.00477 -0.00011 -0.00017 -0.00469 -0.00486 -0.00963 D27 -3.12882 0.00011 0.00043 0.00362 0.00404 -3.12478 D28 0.01160 0.00005 0.00009 0.00219 0.00228 0.01388 D29 3.13763 0.00005 -0.00004 0.00275 0.00270 3.14033 D30 0.91023 -0.00055 -0.00371 0.00188 -0.00183 0.90841 D31 3.02245 0.00045 -0.00301 0.00585 0.00284 3.02529 D32 -1.14394 -0.00024 -0.00330 0.00270 -0.00059 -1.14453 D33 3.04462 -0.00049 -0.00337 0.00137 -0.00200 3.04262 D34 -1.12636 0.00051 -0.00267 0.00534 0.00267 -1.12369 D35 0.99044 -0.00018 -0.00297 0.00220 -0.00077 0.98968 D36 -1.15193 -0.00044 -0.00330 0.00153 -0.00177 -1.15370 D37 0.96028 0.00056 -0.00260 0.00550 0.00290 0.96318 D38 3.07708 -0.00013 -0.00289 0.00235 -0.00054 3.07654 D39 -1.04483 0.00014 0.00091 0.01214 0.01305 -1.03178 D40 1.08222 0.00021 0.00118 0.01709 0.01828 1.10051 D41 -3.13728 0.00029 0.00116 0.01549 0.01665 -3.12063 D42 3.12577 0.00008 0.00036 0.01147 0.01183 3.13759 D43 -1.03037 0.00015 0.00063 0.01642 0.01706 -1.01331 D44 1.03332 0.00023 0.00061 0.01482 0.01543 1.04874 D45 1.01864 -0.00023 0.00046 0.01197 0.01243 1.03107 D46 -3.13749 -0.00016 0.00073 0.01693 0.01766 -3.11983 D47 -1.07381 -0.00008 0.00071 0.01532 0.01603 -1.05778 D48 -0.01040 0.00013 -0.00156 -0.02324 -0.02480 -0.03519 D49 -3.13376 -0.00001 -0.00142 -0.03040 -0.03181 3.11762 D50 2.07489 -0.00025 -0.00164 -0.02444 -0.02608 2.04881 D51 -1.04847 -0.00039 -0.00149 -0.03160 -0.03310 -1.08156 D52 -2.10393 -0.00043 -0.00160 -0.02609 -0.02769 -2.13162 D53 1.05589 -0.00057 -0.00145 -0.03325 -0.03470 1.02119 D54 1.00083 0.00056 -0.00015 0.00633 0.00618 1.00701 D55 3.09724 0.00057 -0.00006 0.00595 0.00589 3.10314 D56 -1.09337 0.00056 0.00015 0.00457 0.00471 -1.08866 D57 -1.13320 -0.00058 -0.00076 -0.00094 -0.00169 -1.13489 D58 0.96322 -0.00056 -0.00067 -0.00131 -0.00198 0.96124 D59 3.05578 -0.00057 -0.00046 -0.00270 -0.00316 3.05262 D60 3.08289 -0.00000 -0.00054 0.00293 0.00239 3.08528 D61 -1.10388 0.00002 -0.00045 0.00255 0.00210 -1.10178 D62 0.98869 0.00000 -0.00024 0.00116 0.00092 0.98961 D63 2.36919 -0.00002 -0.00143 0.00499 0.00356 2.37275 D64 -0.79145 -0.00027 -0.00207 -0.00405 -0.00613 -0.79758 D65 -1.76839 0.00019 -0.00117 0.01025 0.00908 -1.75931 D66 1.35414 -0.00006 -0.00181 0.00121 -0.00060 1.35354 D67 0.30752 -0.00003 -0.00132 0.00651 0.00519 0.31271 D68 -2.85313 -0.00028 -0.00197 -0.00252 -0.00449 -2.85762 D69 -0.01298 0.00004 0.00003 0.00130 0.00134 -0.01164 D70 -3.13778 0.00004 0.00018 0.00070 0.00088 -3.13691 D71 3.10104 -0.00001 -0.00021 0.00085 0.00064 3.10167 D72 -0.02377 -0.00001 -0.00007 0.00025 0.00018 -0.02359 D73 2.85811 0.00001 -0.00010 0.00115 0.00105 2.85916 D74 -0.28616 0.00001 -0.00020 0.00169 0.00149 -0.28467 D75 -0.30111 0.00000 -0.00025 0.00177 0.00152 -0.29959 D76 2.83780 0.00000 -0.00035 0.00232 0.00197 2.83976 D77 3.12654 0.00001 -0.00013 0.00115 0.00101 3.12756 D78 -0.03578 0.00001 -0.00032 0.00230 0.00197 -0.03381 D79 -0.01240 0.00001 -0.00003 0.00061 0.00057 -0.01182 D80 3.10846 0.00001 -0.00023 0.00176 0.00153 3.11000 D81 -3.12981 -0.00001 0.00015 -0.00121 -0.00106 -3.13087 D82 0.00432 -0.00002 0.00021 -0.00173 -0.00153 0.00279 D83 0.00916 -0.00001 0.00006 -0.00068 -0.00063 0.00854 D84 -3.13989 -0.00002 0.00011 -0.00120 -0.00109 -3.14098 D85 0.00667 -0.00000 -0.00003 0.00008 0.00005 0.00672 D86 3.13828 -0.00001 -0.00008 0.00028 0.00020 3.13847 D87 -3.11443 -0.00000 0.00017 -0.00108 -0.00091 -3.11534 D88 0.01717 -0.00001 0.00011 -0.00088 -0.00077 0.01641 D89 3.14100 -0.00002 0.00006 -0.00082 -0.00076 3.14024 D90 0.00244 -0.00001 0.00007 -0.00070 -0.00063 0.00180 D91 0.00933 -0.00001 0.00011 -0.00100 -0.00089 0.00844 D92 -3.12923 -0.00000 0.00012 -0.00088 -0.00076 -3.12999 D93 3.13901 0.00002 -0.00003 0.00074 0.00071 3.13972 D94 0.00061 0.00001 -0.00012 0.00109 0.00097 0.00158 D95 -0.00562 0.00001 -0.00004 0.00062 0.00058 -0.00504 D96 3.13917 0.00001 -0.00013 0.00097 0.00084 3.14001 D97 -0.00026 -0.00000 -0.00002 0.00007 0.00005 -0.00021 D98 -3.13434 0.00000 -0.00007 0.00058 0.00051 -3.13383 D99 3.13812 0.00000 0.00007 -0.00027 -0.00021 3.13792 D100 0.00405 0.00001 0.00001 0.00024 0.00025 0.00430 D101 -3.12600 -0.00002 0.00013 -0.00243 -0.00230 -3.12829 D102 0.01228 -0.00008 -0.00024 -0.00206 -0.00231 0.00997 D103 -0.00163 0.00011 -0.00001 0.00434 0.00433 0.00271 D104 3.13665 0.00005 -0.00038 0.00470 0.00432 3.14097 D105 -0.01253 -0.00013 -0.00022 -0.00144 -0.00166 -0.01420 D106 3.12488 0.00005 -0.00013 0.00329 0.00317 3.12805 D107 -3.13646 -0.00027 -0.00008 -0.00839 -0.00846 3.13826 D108 0.00096 -0.00008 0.00002 -0.00365 -0.00364 -0.00268 D109 -3.14077 -0.00004 0.00005 -0.00187 -0.00183 3.14059 D110 0.00119 -0.00006 -0.00001 -0.00216 -0.00216 -0.00098 D111 0.00418 0.00002 0.00042 -0.00224 -0.00182 0.00236 D112 -3.13705 -0.00000 0.00037 -0.00253 -0.00215 -3.13921 D113 -3.14120 -0.00004 -0.00004 -0.00128 -0.00132 3.14066 D114 -0.00084 0.00001 -0.00009 0.00076 0.00068 -0.00016 D115 0.00003 -0.00002 0.00001 -0.00099 -0.00099 -0.00095 D116 3.14039 0.00003 -0.00003 0.00105 0.00102 3.14141 D117 -0.00072 0.00005 0.00000 0.00175 0.00176 0.00103 D118 -3.14141 0.00008 0.00003 0.00267 0.00270 -3.13870 D119 -3.14107 0.00000 0.00005 -0.00032 -0.00027 -3.14134 D120 0.00143 0.00003 0.00007 0.00060 0.00068 0.00211 D121 3.13771 0.00018 0.00008 0.00526 0.00534 -3.14014 D122 0.00022 0.00000 -0.00002 0.00061 0.00059 0.00082 D123 -0.00477 0.00015 0.00005 0.00436 0.00441 -0.00036 D124 3.14093 -0.00003 -0.00004 -0.00029 -0.00033 3.14059 Item Value Threshold Converged? Maximum Force 0.001307 0.000002 NO RMS Force 0.000298 0.000001 NO Maximum Displacement 0.149195 0.000006 NO RMS Displacement 0.029357 0.000004 NO Predicted change in Energy=-7.281641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967455 7.947596 6.667479 2 9 0 -2.039855 10.772735 2.807895 3 9 0 2.358246 9.456410 -0.078591 4 8 0 1.093832 8.410894 4.425277 5 7 0 1.137508 11.171041 5.103533 6 7 0 2.130641 10.888447 5.974256 7 7 0 2.747485 12.566600 4.588648 8 7 0 -0.481583 7.377892 6.487709 9 7 0 3.746104 4.250586 12.021428 10 6 0 3.069919 11.749922 5.624972 11 6 0 1.524550 12.169051 4.286228 12 6 0 -0.090831 10.410421 5.114508 13 6 0 -0.046687 9.182684 4.161505 14 6 0 -1.342358 8.324520 4.361243 15 6 0 -1.352094 7.099529 3.437416 16 6 0 -1.465072 7.878151 5.792826 17 6 0 -2.189547 7.263407 8.034668 18 6 0 -0.864788 7.030481 7.765706 19 6 0 2.969011 4.727298 11.299516 20 6 0 0.121027 6.448459 8.687325 21 6 0 -0.119038 6.392321 10.068495 22 6 0 0.808705 5.826982 10.927736 23 6 0 2.008198 5.310052 10.416136 24 6 0 2.263891 5.369536 9.039249 25 6 0 1.326604 5.934058 8.188309 26 6 0 0.056349 9.657934 2.716010 27 6 0 1.174714 9.334461 1.945732 28 6 0 1.269886 9.782888 0.636788 29 6 0 0.282670 10.554700 0.042778 30 6 0 -0.838829 10.882934 0.797732 31 6 0 -0.931267 10.433705 2.105246 32 1 0 4.018893 11.794316 6.142380 33 1 0 0.890440 12.570789 3.508319 34 1 0 0.944665 7.980810 5.288588 35 1 0 -2.204410 8.954964 4.125609 36 1 0 -2.744006 7.051244 8.937526 37 1 0 -1.031339 6.810232 10.481617 38 1 0 0.616138 5.790408 11.994606 39 1 0 3.192303 4.970979 8.644187 40 1 0 1.519716 5.974302 7.122202 41 1 0 1.965586 8.735143 2.378977 42 1 0 0.392156 10.887218 -0.983373 43 1 0 -1.643728 11.481395 0.385346 44 1 0 -0.919730 11.068804 4.849703 45 1 0 -0.231091 10.070870 6.142067 46 1 0 -0.467235 6.484935 3.617403 47 1 0 -2.243106 6.492690 3.617906 48 1 0 -1.354547 7.408216 2.389132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.872191 0.000000 3 F 8.726344 5.422897 0.000000 4 O 4.662207 4.244315 4.793399 0.000000 5 N 5.448601 3.940081 5.593261 2.842595 0.000000 6 N 5.926192 5.237582 6.224106 3.100416 1.350678 7 N 7.636575 5.413654 5.622091 4.475617 2.191966 8 N 2.556646 5.243491 7.449910 2.793322 4.350331 9 N 9.349040 12.684832 13.245272 9.057827 10.126932 10 C 7.210714 5.916131 6.188482 4.061194 2.083558 11 C 6.608263 4.103675 5.206257 3.785313 1.346778 12 C 4.092945 3.041452 5.820343 2.424164 1.444811 13 C 4.041811 2.886735 4.882320 1.402148 2.498659 14 C 2.846355 2.982139 5.889633 2.438561 3.847520 15 C 3.709706 3.789690 5.628838 2.945862 5.054826 16 C 1.739826 4.197476 7.182075 2.949915 4.253431 17 C 1.715361 6.297377 9.555975 5.012485 5.910199 18 C 2.543307 6.321799 8.820776 4.110985 5.314188 19 C 8.189489 11.564760 12.336890 8.021243 9.125045 20 C 3.983204 7.611601 9.533845 4.791926 6.014947 21 C 4.700986 8.694474 10.885262 6.114867 7.004707 22 C 6.075046 9.925048 11.692436 7.002847 7.911284 23 C 6.765071 10.203576 11.289557 6.807472 7.958206 24 C 6.295925 9.303040 9.992319 5.648684 7.100426 25 C 4.980583 7.980896 9.045048 4.511021 6.080921 26 C 5.261440 2.375983 3.626174 2.356496 3.026328 27 C 6.432406 3.625660 2.348086 2.647198 3.653233 28 C 7.595564 4.080183 1.342714 4.033115 4.679349 29 C 7.826044 3.617670 2.351380 4.945724 5.169319 30 C 6.899362 2.344219 3.608906 4.796378 4.746455 31 C 5.580392 1.355590 4.067573 3.684472 3.716613 32 H 7.992624 6.990768 6.850112 4.790821 3.125709 33 H 6.799821 3.508592 4.971894 4.264611 2.136597 34 H 4.148147 4.780799 5.743015 0.975976 3.201407 35 H 2.838684 2.251165 6.224515 3.356220 4.127439 36 H 2.450814 7.205394 10.635233 6.077668 6.836548 37 H 4.426036 8.695087 11.402173 6.614962 7.255642 38 H 6.773026 10.783021 12.737213 8.024330 8.758420 39 H 7.121113 9.751829 9.843861 5.834021 7.429615 40 H 4.922942 7.369447 8.042364 3.659475 5.588130 41 H 6.583797 4.514345 2.591148 2.247762 3.747334 42 H 8.857985 4.505718 2.594485 5.989827 6.138935 43 H 7.328382 2.554968 4.509057 5.765696 5.485698 44 H 4.152039 2.347619 6.134576 3.361406 2.075358 45 H 3.503147 3.857583 6.766004 2.730990 2.040096 46 H 4.206357 4.638283 5.520270 2.607472 5.171400 47 H 3.455622 4.360759 6.604557 3.932749 5.960084 48 H 4.603982 3.459046 4.906077 3.338534 5.266608 6 7 8 9 10 6 N 0.000000 7 N 2.261991 0.000000 8 N 4.405831 6.399687 0.000000 9 N 9.123553 11.198194 7.633835 0.000000 10 C 1.321507 1.358269 5.698432 9.879875 0.000000 11 C 2.203799 1.321012 5.641479 11.290293 2.087120 12 C 2.429530 3.603009 3.351805 10.018543 3.470616 13 C 3.307031 4.409164 2.976177 10.024433 4.294843 14 C 4.608389 5.896928 2.481711 10.058221 5.727004 15 C 5.737674 6.929700 3.184268 10.382359 6.779805 16 C 4.692969 6.416949 1.303983 8.894441 5.965311 17 C 6.004185 8.023291 2.307235 7.759078 7.321027 18 C 5.202479 7.334223 1.378702 6.862894 6.506749 19 C 8.186637 10.321796 6.487353 1.162878 9.029279 20 C 5.577884 7.818509 2.462782 5.393336 6.795549 21 C 6.483749 8.738844 3.731598 4.831180 7.656254 22 C 7.204367 9.453325 4.876885 3.508490 8.265204 23 C 7.131884 9.336147 5.089942 2.592249 8.096568 24 C 6.314294 8.475814 4.252232 3.513175 7.281228 25 C 5.485844 7.679002 2.871627 4.835376 6.590457 26 C 4.053766 4.382844 4.440008 11.377368 4.681889 27 C 4.422406 4.461539 5.215460 11.574864 4.791979 28 C 5.518309 5.054656 6.563911 12.897599 5.656088 29 C 6.221641 5.548692 7.225878 13.972304 6.352811 30 C 5.967762 5.483377 6.692442 13.819588 6.271541 31 C 4.954928 4.924402 5.361547 12.587273 5.489115 32 H 2.101038 2.151043 6.314929 9.567941 1.081773 33 H 3.232525 2.148429 6.142099 12.241472 3.147090 34 H 3.214193 4.976901 1.958464 8.191079 4.340054 35 H 5.093969 6.146510 3.321867 10.949144 6.154545 36 H 6.875121 8.915625 3.350652 7.712047 8.176327 37 H 6.851734 9.063242 4.071336 5.634427 8.050332 38 H 8.032953 10.261950 5.835325 3.488332 9.061406 39 H 6.578152 8.621990 4.892962 3.497344 7.421907 40 H 5.083289 7.168312 2.525439 5.650701 6.164626 41 H 4.194043 4.491555 4.971161 10.782317 4.565624 42 H 7.171536 6.278161 8.300352 14.980611 7.182263 43 H 6.770034 6.174801 7.445008 14.721865 7.052961 44 H 3.256058 3.969887 4.061756 10.940373 4.120954 45 H 2.504869 4.184936 2.726599 9.179362 3.739421 46 H 5.629800 6.947258 3.006033 9.662929 6.652961 47 H 6.633606 7.920903 3.481711 10.560154 7.739188 48 H 6.091934 6.947910 4.190622 11.347617 6.992637 11 12 13 14 15 11 C 0.000000 12 C 2.527505 0.000000 13 C 3.376792 1.554831 0.000000 14 C 4.796374 2.546509 1.566877 0.000000 15 C 5.890298 3.919876 2.562797 1.534325 0.000000 16 C 5.442380 2.959906 2.524843 1.504571 2.483339 17 C 7.204905 4.778666 4.824611 3.916343 4.675780 18 C 6.649857 4.364843 4.276860 3.673279 4.356183 19 C 10.327263 8.939511 8.938462 8.925667 9.279658 20 C 7.352870 5.339200 5.290289 4.937214 5.491404 21 C 8.337061 6.378708 6.533291 6.148384 6.781724 22 C 9.211074 7.457258 7.600941 7.347353 7.898945 23 C 9.211706 7.650290 7.638078 7.548176 7.949611 24 C 8.328939 6.808732 6.608423 6.604596 6.888306 25 C 7.358026 5.612059 5.353005 5.242528 5.577162 26 C 3.305587 2.518072 1.525101 2.537945 3.008250 27 C 3.692588 3.577769 2.534661 3.631848 3.688468 28 C 4.367728 4.721793 3.810150 4.777261 4.681742 29 C 4.706938 5.087510 4.353713 5.124799 5.112164 30 C 4.405595 4.406509 3.851403 4.415613 4.641716 31 C 3.714720 3.124505 2.564320 3.115635 3.615038 32 H 3.131688 4.456626 5.222397 6.629852 7.629243 33 H 1.081033 2.865296 3.575487 4.872747 5.913431 34 H 4.345382 2.646803 1.922913 2.491701 3.078732 35 H 4.925576 2.750180 2.170003 1.093671 2.154690 36 H 8.126936 5.739241 5.884636 4.952597 5.673708 37 H 8.580929 6.530833 6.822161 6.312588 7.057432 38 H 10.046461 8.317456 8.561796 8.278022 8.877682 39 H 8.578196 7.268090 6.951544 7.081878 7.231372 40 H 6.813052 5.128727 4.638217 4.619294 4.805317 41 H 3.952700 3.810319 2.725242 3.878206 3.847405 42 H 5.540226 6.135532 5.437627 6.175830 6.077200 43 H 5.072252 5.091507 4.700424 5.085710 5.347983 44 H 2.739078 1.091175 2.189353 2.819273 4.235166 45 H 3.305870 1.091259 2.178418 2.730565 4.171409 46 H 6.060009 4.218109 2.784019 2.168689 1.092289 47 H 6.845652 4.713886 3.515085 2.172441 1.093039 48 H 5.878241 4.247103 2.828523 2.174623 1.092791 16 17 18 19 20 16 C 0.000000 17 C 2.434878 0.000000 18 C 2.229606 1.371707 0.000000 19 C 7.740324 6.610734 5.700043 0.000000 20 C 3.596923 2.535518 1.469681 4.230479 0.000000 21 C 4.722377 3.030222 2.503244 3.718032 1.403002 22 C 5.978684 4.407116 3.774576 2.452438 2.424578 23 C 6.327221 5.206538 4.270679 1.429380 2.801102 24 C 5.544148 4.942574 3.764211 2.453258 2.424828 25 C 4.160685 3.762192 2.486552 3.719325 1.402513 26 C 3.866412 6.250275 5.766405 10.318495 6.779492 27 C 4.887682 7.258282 6.583311 10.580110 7.408666 28 C 6.139442 8.546584 7.934359 11.922240 8.789167 29 C 6.578873 8.989704 8.566236 12.957206 9.571600 30 C 5.862752 8.203577 7.962081 12.754567 9.101185 31 C 4.518191 6.840476 6.605086 11.502602 7.766162 32 H 6.747771 7.915467 7.012821 8.811416 7.088603 33 H 5.726103 7.625121 7.204247 11.249159 8.055869 34 H 2.464067 4.228346 3.211442 7.128435 3.818101 35 H 2.117961 4.259381 4.329957 9.803183 5.700831 36 H 3.494079 1.080551 2.214736 6.604415 2.938429 37 H 4.828389 2.744881 2.729912 4.583708 2.162940 38 H 6.866745 5.071755 4.649142 2.673830 3.408266 39 H 6.186523 5.881415 4.633926 2.675820 3.408452 40 H 3.781645 4.031502 2.686163 4.594065 2.151921 41 H 4.915101 7.170633 6.319315 9.830855 6.958921 42 H 7.643340 10.055957 9.643688 13.980492 10.644176 43 H 6.500471 8.752227 8.653733 13.638706 9.867505 44 H 3.371519 5.122254 4.981380 9.845664 6.095745 45 H 2.540216 3.911437 3.504531 8.086637 4.441192 46 H 2.769332 4.804645 4.202867 8.597206 5.104066 47 H 2.693532 4.483822 4.403774 9.449334 5.593754 48 H 3.437759 5.708789 5.412033 10.260382 6.539548 21 22 23 24 25 21 C 0.000000 22 C 1.385139 0.000000 23 C 2.411906 1.402760 0.000000 24 C 2.789944 2.427593 1.401690 0.000000 25 C 2.415571 2.790008 2.411879 1.386106 0.000000 26 C 8.046988 9.092561 9.055701 7.952794 6.739945 27 C 8.735517 9.649495 9.414791 8.199080 7.110245 28 C 10.118407 11.034740 10.779008 9.542907 8.475977 29 C 10.862862 11.878987 11.751184 10.571076 9.422835 30 C 10.326217 11.440892 11.475028 10.389756 9.154295 31 C 8.966930 10.103748 10.196232 9.161617 7.896105 32 H 7.856106 8.295421 8.022067 7.262897 6.765861 33 H 9.067989 10.026632 10.083928 9.183441 8.132574 34 H 5.148036 6.038001 5.878418 4.756739 3.569798 35 H 6.799545 8.070444 8.402509 7.547507 6.172477 36 H 2.933211 4.252236 5.272711 5.283704 4.287109 37 H 1.085178 2.133439 3.390223 3.874864 3.403944 38 H 2.147716 1.084726 2.158736 3.409745 3.874699 39 H 3.874771 3.410114 2.157980 1.084837 2.148529 40 H 3.397190 3.874188 3.395562 2.143504 1.084204 41 H 8.304406 9.103683 8.736646 7.468300 6.480951 42 H 11.941909 12.948128 12.793168 11.593151 10.465503 43 H 11.044760 12.211830 12.330400 11.292225 10.024074 44 H 7.053112 8.210156 8.527670 7.756893 6.523644 45 H 5.381553 6.480307 6.778456 6.059797 4.871010 46 H 6.461146 7.449960 7.330136 6.172486 4.941105 47 H 6.792042 7.949234 8.104822 7.139009 5.826104 48 H 7.844179 8.949174 8.952270 7.840495 6.556842 26 27 28 29 30 26 C 0.000000 27 C 1.395959 0.000000 28 C 2.410696 1.386896 0.000000 29 C 2.828707 2.430218 1.386772 0.000000 30 C 2.445764 2.787477 2.383838 1.391206 0.000000 31 C 1.396510 2.380953 2.724887 2.396259 1.385621 32 H 5.657375 5.634900 6.474136 7.259556 7.279653 33 H 3.131802 3.605039 4.020207 4.055116 3.631323 34 H 3.196874 3.613859 4.999250 5.880618 5.636573 35 H 2.755389 4.039104 4.992802 5.041253 4.081256 36 H 7.303703 8.333944 9.616417 10.027538 9.196075 37 H 8.342489 9.170590 10.538168 11.167677 10.507216 38 H 10.067942 10.670154 12.056837 12.870737 12.386313 39 H 8.181995 8.244995 9.537746 10.659650 10.619233 40 H 5.926644 6.181062 7.525180 8.522239 8.346036 41 H 2.147166 1.082757 2.148719 3.405998 3.870154 42 H 3.912715 3.406334 2.148226 1.084224 2.165104 43 H 3.412809 3.871401 3.381907 2.164977 1.084472 44 H 2.737869 3.978402 4.919009 4.981625 4.057038 45 H 3.462803 4.486403 5.713490 6.139981 5.439734 46 H 3.339846 3.689211 4.772646 5.468390 5.237463 47 H 4.014932 4.749033 5.661589 5.971684 5.403667 48 H 2.675576 3.210013 3.949358 4.252790 3.856447 31 32 33 34 35 31 C 0.000000 32 H 6.530987 0.000000 33 H 3.139164 4.162741 0.000000 34 H 4.435028 4.972189 4.923434 0.000000 35 H 2.808814 7.131535 4.799305 3.495449 0.000000 36 H 7.836270 8.720458 8.552828 5.271161 5.202870 37 H 9.127056 8.317145 9.246844 5.678239 6.809905 38 H 11.034224 9.048436 10.865812 7.062328 8.938177 39 H 9.465884 7.314384 9.456893 5.036965 8.087904 40 H 7.145868 6.409251 7.547832 2.778290 5.633207 41 H 3.369243 5.266670 4.140475 3.174450 4.526358 42 H 3.390677 8.046888 4.822654 6.934693 6.047930 43 H 2.136191 8.081252 4.166743 6.557107 4.548273 44 H 2.817006 5.156295 2.707763 3.633771 2.577408 45 H 4.113127 4.586134 3.800533 2.545423 3.034030 46 H 4.253790 7.395295 6.236409 2.650276 3.062204 47 H 4.420482 8.584453 6.839181 3.894555 2.514369 48 H 3.068117 7.886609 5.739747 3.744474 2.475893 36 37 38 39 40 36 H 0.000000 37 H 2.318520 0.000000 38 H 4.714447 2.458324 0.000000 39 H 6.297089 4.959653 4.305043 0.000000 40 H 4.757576 4.300271 4.958890 2.473994 0.000000 41 H 8.248051 8.850967 10.146566 7.411250 5.506289 42 H 11.089384 12.251291 13.944733 11.641848 9.545076 43 H 9.694155 11.141341 13.125138 11.575024 9.258546 44 H 6.014904 7.061611 9.014987 8.275892 6.088439 45 H 4.821564 5.486697 7.300162 6.632430 4.561563 46 H 5.814474 6.895032 8.475471 6.399441 4.061076 47 H 5.372266 6.977087 8.879052 7.557962 5.167943 48 H 6.703692 8.120983 9.938110 8.108002 5.720091 41 42 43 44 45 41 H 0.000000 42 H 4.290980 0.000000 43 H 4.954151 2.524135 0.000000 44 H 4.458195 5.981537 4.541463 0.000000 45 H 4.557456 7.199080 6.093026 1.772089 0.000000 46 H 3.537762 6.425401 6.065883 4.768141 4.391882 47 H 4.927132 6.886817 5.974603 4.920311 4.819021 48 H 3.575490 5.150555 4.548579 4.432085 4.736708 46 47 48 46 H 0.000000 47 H 1.775888 0.000000 48 H 1.774379 1.771330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2313658 0.0723447 0.0652486 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.4966814291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.013990 0.003039 -0.004672 Rot= 1.000000 -0.000090 0.000312 -0.000261 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2464 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2787 367. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19969108 A.U. after 10 cycles NFock= 10 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 -0.000013901 0.000318108 -0.000122851 2 9 0.000066397 0.000685219 0.000116402 3 9 -0.000283052 0.000060459 0.000142908 4 8 -0.000361462 -0.000211444 0.000537081 5 7 0.000609461 -0.000228940 0.000659259 6 7 -0.000236199 -0.000776789 0.000497979 7 7 -0.000272116 0.000312209 -0.000432015 8 7 0.000024040 -0.000021524 -0.000368430 9 7 -0.000082714 0.000166173 -0.000249101 10 6 -0.001362337 0.000081207 -0.000755609 11 6 0.000845321 0.000410078 0.000269839 12 6 0.000699470 0.000022965 -0.000258343 13 6 -0.000472575 -0.000125503 -0.000002800 14 6 0.000097782 0.000040038 0.000353611 15 6 0.000058026 -0.000003152 0.000114551 16 6 -0.000184527 -0.000392531 0.000013729 17 6 0.000011627 -0.000073667 -0.000152122 18 6 0.000348481 -0.000095506 -0.000047231 19 6 0.000156626 -0.000331669 0.000535798 20 6 0.000191808 -0.000036176 0.000001877 21 6 0.000184992 -0.000127643 -0.000382011 22 6 0.000239529 -0.000066060 -0.000324556 23 6 0.000054104 0.000070207 -0.000077667 24 6 -0.000335500 0.000093996 0.000306091 25 6 -0.000367398 0.000144808 0.000132841 26 6 -0.000191217 -0.000530365 -0.000230763 27 6 0.000020311 0.000111031 0.000204179 28 6 0.000201731 0.000037873 -0.000102827 29 6 0.000143525 -0.000097797 -0.000053242 30 6 -0.000001374 -0.000030840 0.000111512 31 6 0.000039700 -0.000001469 -0.000089557 32 1 -0.000132641 -0.000026500 -0.000067590 33 1 0.000108537 0.000069213 -0.000150810 34 1 0.000172294 0.000450172 0.000052658 35 1 0.000148991 -0.000135906 0.000103625 36 1 0.000039945 -0.000002473 -0.000072198 37 1 -0.000055723 0.000066017 -0.000047153 38 1 0.000140379 -0.000054728 0.000006763 39 1 -0.000002564 0.000008408 0.000129630 40 1 -0.000082726 0.000062633 0.000009825 41 1 0.000007623 -0.000007142 0.000038404 42 1 0.000035654 -0.000015654 0.000047991 43 1 -0.000035726 -0.000003358 0.000030836 44 1 -0.000254457 0.000264565 -0.000371935 45 1 0.000102403 -0.000009679 0.000023093 46 1 -0.000040140 0.000002527 -0.000097879 47 1 -0.000074696 -0.000091214 -0.000001826 48 1 0.000094289 0.000019823 0.000018037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362337 RMS 0.000272826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128219 RMS 0.000261358 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= 1.61D-05 DEPred=-7.28D-05 R=-2.22D-01 Trust test=-2.22D-01 RLast= 1.01D-01 DXMaxT set to 1.96D-01 ITU= -1 1 0 Eigenvalues --- 0.00204 0.00279 0.00313 0.00636 0.00780 Eigenvalues --- 0.01065 0.01166 0.01249 0.01413 0.01539 Eigenvalues --- 0.01690 0.01702 0.01706 0.01764 0.01791 Eigenvalues --- 0.01997 0.02064 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02173 0.02174 0.02174 0.02201 Eigenvalues --- 0.02204 0.02210 0.02227 0.02233 0.02244 Eigenvalues --- 0.02255 0.02260 0.02261 0.02345 0.02455 Eigenvalues --- 0.02506 0.02541 0.02620 0.04169 0.04461 Eigenvalues --- 0.04774 0.05386 0.05395 0.05559 0.05610 Eigenvalues --- 0.05833 0.06462 0.07222 0.09574 0.12632 Eigenvalues --- 0.14954 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16058 0.16573 Eigenvalues --- 0.17360 0.17678 0.19413 0.21937 0.22071 Eigenvalues --- 0.22322 0.22654 0.23288 0.23516 0.23668 Eigenvalues --- 0.23730 0.24384 0.24630 0.24862 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25903 0.27088 0.27839 0.29017 0.29149 Eigenvalues --- 0.30390 0.31435 0.33203 0.33649 0.34409 Eigenvalues --- 0.34484 0.34516 0.34569 0.34704 0.34783 Eigenvalues --- 0.35329 0.35414 0.35417 0.35449 0.35485 Eigenvalues --- 0.35499 0.35665 0.35788 0.35835 0.35909 Eigenvalues --- 0.36019 0.38650 0.41023 0.41595 0.42343 Eigenvalues --- 0.42858 0.43032 0.44611 0.45367 0.45841 Eigenvalues --- 0.46624 0.46633 0.46817 0.46889 0.47454 Eigenvalues --- 0.47699 0.48020 0.48200 0.48957 0.51611 Eigenvalues --- 0.52100 0.53607 0.54160 0.56241 0.59320 Eigenvalues --- 0.62507 0.64052 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.55781070D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37559 0.33634 0.28807 Iteration 1 RMS(Cart)= 0.05919905 RMS(Int)= 0.00032896 Iteration 2 RMS(Cart)= 0.00098466 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28779 -0.00026 0.00108 -0.00265 -0.00157 3.28623 R2 3.24156 0.00019 0.00059 -0.00086 -0.00027 3.24130 R3 2.56169 0.00018 0.00087 -0.00155 -0.00068 2.56101 R4 2.53736 -0.00032 -0.00216 0.00405 0.00189 2.53925 R5 2.64968 -0.00017 -0.00193 0.00366 0.00172 2.65140 R6 1.84433 -0.00018 -0.00171 0.00346 0.00175 1.84608 R7 2.55241 -0.00075 -0.00045 0.00014 -0.00031 2.55210 R8 2.54504 0.00054 0.00164 -0.00269 -0.00105 2.54399 R9 2.73030 -0.00046 -0.00229 0.00405 0.00176 2.73206 R10 2.49729 -0.00004 -0.00018 0.00030 0.00012 2.49741 R11 2.56676 -0.00006 -0.00029 0.00049 0.00020 2.56696 R12 2.49635 -0.00113 -0.00208 0.00313 0.00105 2.49740 R13 2.46417 -0.00015 -0.00074 0.00147 0.00073 2.46490 R14 2.60537 -0.00027 -0.00048 0.00074 0.00026 2.60563 R15 2.19752 -0.00028 -0.00032 0.00053 0.00021 2.19773 R16 2.04425 -0.00015 -0.00022 0.00020 -0.00002 2.04423 R17 2.04286 0.00007 0.00025 -0.00044 -0.00018 2.04267 R18 2.93820 -0.00027 -0.00012 -0.00009 -0.00021 2.93799 R19 2.06202 0.00044 0.00072 -0.00089 -0.00017 2.06185 R20 2.06218 0.00001 0.00050 -0.00101 -0.00051 2.06167 R21 2.96097 -0.00025 -0.00044 0.00102 0.00057 2.96154 R22 2.88202 -0.00014 0.00007 -0.00063 -0.00056 2.88146 R23 2.89945 0.00004 -0.00009 0.00024 0.00015 2.89961 R24 2.84323 -0.00061 -0.00092 0.00140 0.00048 2.84371 R25 2.06674 -0.00022 0.00034 -0.00084 -0.00050 2.06624 R26 2.06413 -0.00005 -0.00015 0.00021 0.00006 2.06419 R27 2.06554 0.00011 0.00023 -0.00028 -0.00005 2.06550 R28 2.06508 -0.00001 0.00000 -0.00003 -0.00003 2.06505 R29 2.59215 0.00017 0.00009 -0.00013 -0.00003 2.59212 R30 2.04195 -0.00008 -0.00015 0.00017 0.00002 2.04197 R31 2.77729 0.00006 -0.00010 0.00032 0.00022 2.77751 R32 2.70114 0.00029 0.00057 -0.00078 -0.00021 2.70093 R33 2.65129 -0.00034 -0.00072 0.00105 0.00033 2.65162 R34 2.65037 -0.00050 -0.00081 0.00107 0.00026 2.65062 R35 2.61753 0.00016 -0.00005 0.00028 0.00023 2.61776 R36 2.05069 0.00005 0.00028 -0.00048 -0.00020 2.05049 R37 2.65083 -0.00043 -0.00055 0.00061 0.00006 2.65089 R38 2.04984 -0.00002 0.00011 -0.00024 -0.00013 2.04970 R39 2.64881 -0.00029 -0.00049 0.00064 0.00015 2.64896 R40 2.61936 0.00020 0.00000 0.00022 0.00022 2.61958 R41 2.05004 -0.00005 0.00005 -0.00019 -0.00014 2.04991 R42 2.04885 -0.00002 0.00005 -0.00012 -0.00008 2.04877 R43 2.63798 -0.00017 -0.00025 0.00025 0.00000 2.63798 R44 2.63902 0.00022 -0.00003 0.00023 0.00020 2.63922 R45 2.62085 -0.00010 0.00021 -0.00054 -0.00033 2.62052 R46 2.04611 0.00002 -0.00000 0.00006 0.00005 2.04617 R47 2.62062 -0.00017 0.00013 -0.00042 -0.00029 2.62033 R48 2.62900 0.00010 -0.00003 0.00019 0.00015 2.62915 R49 2.04889 -0.00005 -0.00003 -0.00001 -0.00004 2.04885 R50 2.61844 -0.00008 -0.00021 0.00035 0.00014 2.61859 R51 2.04935 0.00001 0.00006 -0.00011 -0.00005 2.04931 A1 1.56396 -0.00037 -0.00078 0.00111 0.00033 1.56429 A2 1.85943 -0.00009 0.00282 -0.00576 -0.00294 1.85649 A3 1.91235 0.00049 0.00004 0.00109 0.00113 1.91348 A4 2.10607 -0.00024 -0.00213 0.00358 0.00145 2.10752 A5 2.26406 -0.00025 0.00201 -0.00448 -0.00247 2.26159 A6 1.78834 -0.00105 -0.00106 -0.00033 -0.00140 1.78694 A7 1.78594 -0.00065 -0.00038 -0.00105 -0.00143 1.78451 A8 1.96168 -0.00004 0.00005 0.00015 0.00020 1.96188 A9 2.00964 0.00108 0.00123 0.00028 0.00152 2.01115 A10 2.12215 -0.00056 -0.00050 -0.00044 -0.00094 2.12122 A11 2.15136 -0.00052 -0.00073 0.00015 -0.00058 2.15078 A12 1.92850 0.00013 0.00016 0.00002 0.00018 1.92869 A13 2.14541 0.00010 0.00017 0.00011 0.00028 2.14569 A14 2.20922 -0.00023 -0.00031 -0.00017 -0.00049 2.20873 A15 1.96807 0.00041 0.00001 0.00102 0.00103 1.96910 A16 1.90322 -0.00014 0.00178 -0.00409 -0.00231 1.90091 A17 1.85483 -0.00015 -0.00115 0.00170 0.00055 1.85539 A18 1.92758 -0.00024 -0.00166 0.00275 0.00109 1.92867 A19 1.91251 -0.00005 0.00039 -0.00091 -0.00051 1.91200 A20 1.89507 0.00016 0.00069 -0.00061 0.00009 1.89515 A21 1.92030 0.00001 0.00113 -0.00284 -0.00171 1.91858 A22 1.92535 -0.00049 -0.00168 0.00338 0.00170 1.92705 A23 1.87012 0.00022 -0.00046 0.00039 -0.00008 1.87004 A24 1.90801 0.00048 0.00082 -0.00003 0.00079 1.90880 A25 1.91430 -0.00058 -0.00091 0.00086 -0.00005 1.91425 A26 1.92555 0.00034 0.00108 -0.00177 -0.00069 1.92486 A27 1.94525 0.00019 -0.00099 0.00160 0.00061 1.94586 A28 1.92967 -0.00021 -0.00165 0.00376 0.00211 1.93178 A29 1.88453 0.00002 0.00079 -0.00155 -0.00076 1.88377 A30 1.91295 -0.00031 -0.00049 -0.00062 -0.00111 1.91184 A31 1.90234 -0.00006 0.00130 -0.00286 -0.00156 1.90078 A32 1.88781 0.00038 0.00116 -0.00049 0.00067 1.88848 A33 1.92290 0.00010 -0.00129 0.00273 0.00144 1.92434 A34 1.92730 0.00006 0.00116 -0.00192 -0.00076 1.92654 A35 1.93058 -0.00007 -0.00015 -0.00003 -0.00018 1.93040 A36 1.89734 -0.00005 0.00044 -0.00085 -0.00042 1.89692 A37 1.89529 -0.00007 -0.00069 0.00098 0.00029 1.89557 A38 1.88957 0.00002 0.00055 -0.00094 -0.00039 1.88918 A39 1.98090 0.00041 0.00045 -0.00059 -0.00014 1.98076 A40 2.13758 0.00063 -0.00092 0.00260 0.00168 2.13926 A41 2.16439 -0.00103 0.00055 -0.00229 -0.00174 2.16264 A42 1.92775 0.00024 0.00029 -0.00005 0.00024 1.92800 A43 2.10781 -0.00012 0.00068 -0.00159 -0.00091 2.10691 A44 2.24728 -0.00012 -0.00098 0.00167 0.00068 2.24797 A45 1.99040 -0.00024 -0.00001 -0.00065 -0.00066 1.98975 A46 2.08821 0.00015 -0.00022 0.00085 0.00063 2.08884 A47 2.20446 0.00009 0.00021 -0.00018 0.00003 2.20448 A48 2.11578 0.00008 0.00071 -0.00127 -0.00057 2.11521 A49 2.09291 0.00012 -0.00012 0.00054 0.00042 2.09333 A50 2.07450 -0.00020 -0.00059 0.00074 0.00014 2.07464 A51 2.10878 0.00013 0.00033 -0.00039 -0.00005 2.10872 A52 2.09811 -0.00015 -0.00087 0.00133 0.00047 2.09857 A53 2.07614 0.00001 0.00051 -0.00092 -0.00040 2.07573 A54 2.09081 0.00014 0.00079 -0.00127 -0.00048 2.09033 A55 2.10015 0.00008 0.00084 -0.00135 -0.00051 2.09964 A56 2.09218 -0.00023 -0.00163 0.00262 0.00099 2.09317 A57 2.09397 0.00010 0.00058 -0.00092 -0.00034 2.09363 A58 2.09643 0.00025 0.00106 -0.00165 -0.00058 2.09585 A59 2.09278 -0.00035 -0.00165 0.00257 0.00092 2.09371 A60 2.09091 0.00023 0.00123 -0.00194 -0.00071 2.09019 A61 2.09237 -0.00024 -0.00163 0.00263 0.00100 2.09337 A62 2.09990 0.00000 0.00041 -0.00069 -0.00028 2.09962 A63 2.10854 0.00004 -0.00012 0.00030 0.00018 2.10872 A64 2.08214 -0.00012 -0.00123 0.00214 0.00091 2.08306 A65 2.09248 0.00008 0.00135 -0.00245 -0.00110 2.09138 A66 2.10007 -0.00066 -0.00080 0.00033 -0.00046 2.09960 A67 2.14105 0.00060 0.00033 0.00031 0.00064 2.14169 A68 2.04201 0.00006 0.00041 -0.00060 -0.00018 2.04183 A69 2.09536 0.00004 0.00019 -0.00039 -0.00020 2.09516 A70 2.08593 -0.00005 -0.00093 0.00172 0.00079 2.08671 A71 2.10190 0.00001 0.00073 -0.00132 -0.00059 2.10131 A72 2.07128 0.00002 0.00088 -0.00169 -0.00081 2.07046 A73 2.07617 -0.00003 -0.00008 0.00011 0.00003 2.07621 A74 2.13574 0.00001 -0.00080 0.00158 0.00078 2.13652 A75 2.06319 0.00000 0.00062 -0.00124 -0.00061 2.06258 A76 2.09925 -0.00004 -0.00129 0.00245 0.00117 2.10042 A77 2.12074 0.00003 0.00066 -0.00122 -0.00055 2.12019 A78 2.08215 0.00006 -0.00005 0.00022 0.00017 2.08232 A79 2.12018 0.00002 0.00077 -0.00145 -0.00068 2.11949 A80 2.08085 -0.00008 -0.00072 0.00124 0.00052 2.08137 A81 2.08355 0.00037 0.00061 -0.00062 -0.00001 2.08355 A82 2.05171 -0.00020 -0.00023 0.00019 -0.00004 2.05167 A83 2.14792 -0.00017 -0.00038 0.00043 0.00005 2.14797 A84 3.13750 0.00025 0.00209 0.00058 0.00267 3.14017 A85 3.14581 -0.00015 -0.00194 0.00173 -0.00021 3.14560 D1 0.00260 -0.00008 -0.00249 0.00446 0.00196 0.00456 D2 3.11821 -0.00014 0.00124 -0.00671 -0.00547 3.11274 D3 0.00513 0.00007 0.00173 -0.00259 -0.00086 0.00427 D4 -3.11080 0.00003 0.00204 -0.00370 -0.00167 -3.11247 D5 1.23591 0.00002 -0.02229 0.03874 0.01645 1.25236 D6 -0.87057 -0.00027 -0.02296 0.03844 0.01548 -0.85509 D7 -2.96712 -0.00054 -0.02303 0.03842 0.01539 -2.95173 D8 0.00266 0.00004 0.00087 -0.00125 -0.00038 0.00228 D9 3.10766 0.00006 -0.00095 0.00339 0.00244 3.11010 D10 -0.00435 -0.00004 -0.00078 0.00098 0.00020 -0.00415 D11 -3.13520 -0.00005 -0.00306 0.00551 0.00245 -3.13275 D12 -3.10501 -0.00006 0.00138 -0.00445 -0.00307 -3.10808 D13 0.04732 -0.00007 -0.00090 0.00008 -0.00082 0.04650 D14 -1.58554 -0.00007 -0.00481 0.00977 0.00496 -1.58058 D15 2.54980 0.00005 -0.00397 0.00851 0.00453 2.55434 D16 0.51008 0.00001 -0.00506 0.01036 0.00530 0.51538 D17 1.51122 -0.00003 -0.00711 0.01564 0.00852 1.51974 D18 -0.63662 0.00009 -0.00628 0.01438 0.00810 -0.62853 D19 -2.67634 0.00005 -0.00737 0.01623 0.00886 -2.66749 D20 -0.00022 -0.00004 -0.00072 0.00117 0.00046 0.00024 D21 3.13315 0.00000 -0.00023 0.00055 0.00032 3.13347 D22 -0.00228 0.00002 0.00027 -0.00061 -0.00034 -0.00262 D23 -3.13549 -0.00002 -0.00023 0.00003 -0.00020 -3.13569 D24 0.00388 0.00001 0.00031 -0.00025 0.00007 0.00394 D25 3.13424 0.00003 0.00269 -0.00497 -0.00228 3.13197 D26 -0.00963 0.00006 0.00252 -0.00503 -0.00250 -0.01213 D27 -3.12478 0.00010 -0.00126 0.00625 0.00499 -3.11979 D28 0.01388 -0.00001 -0.00116 0.00300 0.00184 0.01572 D29 3.14033 -0.00002 -0.00182 0.00372 0.00190 -3.14096 D30 0.90841 0.00011 -0.00985 0.01369 0.00385 0.91226 D31 3.02529 -0.00018 -0.01068 0.01606 0.00538 3.03066 D32 -1.14453 0.00017 -0.00941 0.01439 0.00499 -1.13954 D33 3.04262 0.00004 -0.00875 0.01113 0.00238 3.04500 D34 -1.12369 -0.00025 -0.00959 0.01350 0.00391 -1.11978 D35 0.98968 0.00011 -0.00831 0.01184 0.00353 0.99320 D36 -1.15370 0.00007 -0.00868 0.01152 0.00284 -1.15086 D37 0.96318 -0.00022 -0.00952 0.01389 0.00437 0.96755 D38 3.07654 0.00014 -0.00824 0.01222 0.00399 3.08053 D39 -1.03178 -0.00024 -0.00545 -0.03984 -0.04529 -1.07707 D40 1.10051 -0.00064 -0.00791 -0.03691 -0.04481 1.05569 D41 -3.12063 -0.00029 -0.00697 -0.03629 -0.04326 3.11930 D42 3.13759 -0.00025 -0.00632 -0.03844 -0.04476 3.09284 D43 -1.01331 -0.00065 -0.00877 -0.03550 -0.04428 -1.05758 D44 1.04874 -0.00030 -0.00783 -0.03489 -0.04272 1.00602 D45 1.03107 -0.00005 -0.00639 -0.03837 -0.04476 0.98631 D46 -3.11983 -0.00046 -0.00885 -0.03544 -0.04429 3.11907 D47 -1.05778 -0.00011 -0.00791 -0.03482 -0.04273 -1.10051 D48 -0.03519 0.00025 0.01085 0.00418 0.01503 -0.02016 D49 3.11762 0.00049 0.01566 0.00019 0.01585 3.13347 D50 2.04881 0.00007 0.01143 0.00148 0.01291 2.06172 D51 -1.08156 0.00031 0.01624 -0.00251 0.01373 -1.06784 D52 -2.13162 0.00051 0.01255 0.00087 0.01342 -2.11821 D53 1.02119 0.00075 0.01736 -0.00312 0.01424 1.03542 D54 1.00701 -0.00018 -0.00430 0.00871 0.00442 1.01143 D55 3.10314 -0.00014 -0.00385 0.00818 0.00434 3.10748 D56 -1.08866 -0.00011 -0.00250 0.00575 0.00324 -1.08542 D57 -1.13489 0.00017 -0.00119 0.00330 0.00211 -1.13279 D58 0.96124 0.00021 -0.00074 0.00277 0.00203 0.96326 D59 3.05262 0.00023 0.00060 0.00033 0.00093 3.05355 D60 3.08528 -0.00008 -0.00308 0.00594 0.00285 3.08814 D61 -1.10178 -0.00003 -0.00263 0.00541 0.00278 -1.09900 D62 0.98961 -0.00001 -0.00129 0.00297 0.00168 0.99129 D63 2.37275 -0.00002 -0.00645 0.00677 0.00032 2.37308 D64 -0.79758 -0.00007 -0.00232 -0.00555 -0.00787 -0.80544 D65 -1.75931 -0.00013 -0.00913 0.01088 0.00175 -1.75756 D66 1.35354 -0.00017 -0.00500 -0.00144 -0.00644 1.34710 D67 0.31271 -0.00015 -0.00716 0.00679 -0.00037 0.31234 D68 -2.85762 -0.00020 -0.00303 -0.00553 -0.00856 -2.86618 D69 -0.01164 -0.00005 -0.00074 0.00041 -0.00033 -0.01197 D70 -3.13691 -0.00004 -0.00002 -0.00038 -0.00040 -3.13730 D71 3.10167 -0.00000 -0.00103 0.00157 0.00054 3.10221 D72 -0.02359 0.00001 -0.00032 0.00078 0.00047 -0.02312 D73 2.85916 0.00003 -0.00095 0.00281 0.00186 2.86102 D74 -0.28467 0.00002 -0.00152 0.00374 0.00222 -0.28245 D75 -0.29959 0.00001 -0.00170 0.00362 0.00192 -0.29767 D76 2.83976 0.00001 -0.00227 0.00455 0.00228 2.84204 D77 3.12756 -0.00000 -0.00102 0.00195 0.00093 3.12849 D78 -0.03381 -0.00002 -0.00219 0.00385 0.00166 -0.03215 D79 -0.01182 0.00000 -0.00046 0.00104 0.00058 -0.01125 D80 3.11000 -0.00001 -0.00163 0.00294 0.00131 3.11130 D81 -3.13087 0.00001 0.00111 -0.00202 -0.00091 -3.13178 D82 0.00279 0.00002 0.00156 -0.00275 -0.00119 0.00161 D83 0.00854 0.00000 0.00056 -0.00112 -0.00056 0.00798 D84 -3.14098 0.00001 0.00101 -0.00185 -0.00084 3.14136 D85 0.00672 -0.00001 -0.00011 0.00003 -0.00008 0.00664 D86 3.13847 -0.00001 -0.00037 0.00045 0.00008 3.13855 D87 -3.11534 0.00001 0.00106 -0.00187 -0.00081 -3.11615 D88 0.01641 0.00001 0.00081 -0.00146 -0.00065 0.01576 D89 3.14024 0.00001 0.00064 -0.00118 -0.00054 3.13969 D90 0.00180 0.00001 0.00059 -0.00104 -0.00044 0.00136 D91 0.00844 0.00001 0.00088 -0.00157 -0.00069 0.00775 D92 -3.12999 0.00001 0.00083 -0.00143 -0.00059 -3.13058 D93 3.13972 -0.00000 -0.00054 0.00110 0.00056 3.14028 D94 0.00158 -0.00001 -0.00095 0.00165 0.00069 0.00227 D95 -0.00504 -0.00000 -0.00049 0.00095 0.00046 -0.00458 D96 3.14001 -0.00001 -0.00091 0.00150 0.00059 3.14060 D97 -0.00021 -0.00000 -0.00008 0.00013 0.00005 -0.00016 D98 -3.13383 -0.00001 -0.00052 0.00084 0.00032 -3.13351 D99 3.13792 0.00001 0.00033 -0.00041 -0.00008 3.13783 D100 0.00430 0.00000 -0.00011 0.00030 0.00019 0.00448 D101 -3.12829 0.00005 0.00182 -0.00184 -0.00001 -3.12831 D102 0.00997 0.00011 0.00072 0.00117 0.00189 0.01186 D103 0.00271 -0.00017 -0.00272 0.00194 -0.00078 0.00192 D104 3.14097 -0.00011 -0.00382 0.00495 0.00112 -3.14110 D105 -0.01420 0.00027 0.00038 0.00225 0.00264 -0.01156 D106 3.12805 -0.00008 -0.00235 0.00249 0.00014 3.12819 D107 3.13826 0.00050 0.00505 -0.00162 0.00344 -3.14149 D108 -0.00268 0.00015 0.00232 -0.00138 0.00094 -0.00174 D109 3.14059 0.00008 0.00127 -0.00106 0.00021 3.14080 D110 -0.00098 0.00007 0.00133 -0.00133 0.00000 -0.00097 D111 0.00236 0.00001 0.00239 -0.00411 -0.00172 0.00065 D112 -3.13921 0.00000 0.00245 -0.00437 -0.00192 -3.14113 D113 3.14066 0.00006 0.00070 -0.00024 0.00046 3.14112 D114 -0.00016 -0.00004 -0.00068 0.00062 -0.00006 -0.00022 D115 -0.00095 0.00007 0.00064 0.00003 0.00066 -0.00029 D116 3.14141 -0.00003 -0.00074 0.00089 0.00015 3.14156 D117 0.00103 -0.00009 -0.00109 0.00057 -0.00052 0.00051 D118 -3.13870 -0.00016 -0.00159 0.00032 -0.00127 -3.13997 D119 -3.14134 0.00001 0.00031 -0.00030 0.00000 -3.14134 D120 0.00211 -0.00006 -0.00020 -0.00055 -0.00075 0.00136 D121 -3.14014 -0.00037 -0.00310 0.00036 -0.00274 3.14030 D122 0.00082 -0.00002 -0.00042 0.00013 -0.00029 0.00053 D123 -0.00036 -0.00029 -0.00261 0.00060 -0.00201 -0.00237 D124 3.14059 0.00005 0.00008 0.00037 0.00045 3.14104 Item Value Threshold Converged? Maximum Force 0.001128 0.000002 NO RMS Force 0.000261 0.000001 NO Maximum Displacement 0.225886 0.000006 NO RMS Displacement 0.059274 0.000004 NO Predicted change in Energy=-7.702104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965222 7.968762 6.706419 2 9 0 -2.014962 10.791491 2.766047 3 9 0 2.402075 9.342800 -0.026869 4 8 0 1.082587 8.457428 4.493726 5 7 0 1.106099 11.239631 5.085443 6 7 0 2.093178 10.986425 5.971700 7 7 0 2.708012 12.637256 4.550812 8 7 0 -0.485086 7.385338 6.500974 9 7 0 3.764890 4.165894 11.964464 10 6 0 3.027513 11.847877 5.609106 11 6 0 1.490879 12.220859 4.247915 12 6 0 -0.118714 10.471728 5.103720 13 6 0 -0.057199 9.216527 4.188385 14 6 0 -1.354354 8.360922 4.391799 15 6 0 -1.376352 7.142893 3.458887 16 6 0 -1.470263 7.902796 5.820498 17 6 0 -2.182025 7.261817 8.058754 18 6 0 -0.860750 7.023841 7.777453 19 6 0 2.983395 4.655714 11.256028 20 6 0 0.127833 6.423854 8.684656 21 6 0 -0.104558 6.350048 10.066484 22 6 0 0.825722 5.769025 10.912614 23 6 0 2.019722 5.253962 10.386401 24 6 0 2.267973 5.330167 9.008895 25 6 0 1.327983 5.910387 8.171412 26 6 0 0.067783 9.649027 2.731556 27 6 0 1.192005 9.292141 1.984923 28 6 0 1.307565 9.701672 0.665104 29 6 0 0.336354 10.465884 0.036259 30 6 0 -0.790438 10.827801 0.767722 31 6 0 -0.903614 10.417666 2.086484 32 1 0 3.971429 11.912850 6.133516 33 1 0 0.859338 12.599417 3.456540 34 1 0 0.912342 8.041906 5.361306 35 1 0 -2.215338 8.995882 4.165810 36 1 0 -2.732004 7.042431 8.962638 37 1 0 -1.012682 6.765505 10.490850 38 1 0 0.638680 5.719007 11.979849 39 1 0 3.191797 4.932604 8.602437 40 1 0 1.515521 5.963140 7.104897 41 1 0 1.970845 8.696108 2.443810 42 1 0 0.461194 10.767684 -0.997583 43 1 0 -1.582998 11.423249 0.328043 44 1 0 -0.946381 11.118993 4.809651 45 1 0 -0.270491 10.161747 6.138676 46 1 0 -0.495088 6.520302 3.628945 47 1 0 -2.270563 6.540938 3.639764 48 1 0 -1.382990 7.459616 2.413037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939365 0.000000 3 F 8.719691 5.423034 0.000000 4 O 4.638919 4.245884 4.791733 0.000000 5 N 5.468254 3.914262 5.604753 2.844528 0.000000 6 N 5.935782 5.214501 6.227339 3.098633 1.350515 7 N 7.656831 5.375752 5.648203 4.485111 2.192102 8 N 2.556104 5.281295 7.401356 2.763335 4.403541 9 N 9.348971 12.724626 13.132010 9.023522 10.218995 10 C 7.222499 5.884342 6.199258 4.064720 2.082311 11 C 6.631848 4.065704 5.233285 3.793487 1.346224 12 C 4.115347 3.026999 5.826817 2.423349 1.445744 13 C 4.044009 2.887281 4.881837 1.403059 2.500186 14 C 2.847129 2.997856 5.882131 2.440981 3.849927 15 C 3.708508 3.768304 5.591654 2.974101 5.058805 16 C 1.738996 4.239213 7.159631 2.930015 4.279301 17 C 1.715220 6.363902 9.524797 4.979619 5.956118 18 C 2.543382 6.375075 8.771034 4.076101 5.374784 19 C 8.189095 11.606512 12.231536 7.987167 9.216742 20 C 3.983360 7.661446 9.464833 4.755089 6.091227 21 C 4.700391 8.756280 10.821993 6.075031 7.084101 22 C 6.074717 9.983046 11.615896 6.963880 7.997628 23 C 6.764768 10.247571 11.193792 6.772300 8.047553 24 C 6.296818 9.335028 9.887579 5.618866 7.187850 25 C 4.981438 8.013640 8.952482 4.480292 6.162247 26 C 5.274650 2.375761 3.626514 2.356899 3.024716 27 C 6.428560 3.625306 2.348221 2.646282 3.662421 28 C 7.599814 4.079321 1.343713 4.032010 4.684582 29 C 7.850290 3.617520 2.352128 4.945682 5.165797 30 C 6.940599 2.343946 3.609535 4.796873 4.733833 31 C 5.620601 1.355229 4.068068 3.685423 3.702476 32 H 8.000074 6.959466 6.856994 4.793147 3.124388 33 H 6.828758 3.465109 5.011959 4.275706 2.136172 34 H 4.104897 4.781704 5.739692 0.976903 3.215445 35 H 2.841126 2.285541 6.246552 3.357644 4.112430 36 H 2.450103 7.277867 10.604796 6.043550 6.883325 37 H 4.425174 8.768450 11.354533 6.574060 7.329766 38 H 6.771896 10.847399 12.665019 7.983611 8.844694 39 H 7.121940 9.772428 9.723086 5.809876 7.516514 40 H 4.925278 7.389378 7.941672 3.636911 5.664554 41 H 6.562288 4.514546 2.590062 2.246803 3.767695 42 H 8.884027 4.505200 2.596075 5.989815 6.135295 43 H 7.384287 2.555303 4.509439 5.766658 5.467890 44 H 4.194926 2.329257 6.144831 3.361614 2.074437 45 H 3.520382 3.848945 6.769580 2.727890 2.041111 46 H 4.203623 4.614940 5.452065 2.643740 5.192037 47 H 3.453347 4.346943 6.567204 3.955477 5.964021 48 H 4.603891 3.409603 4.881213 3.376976 5.256028 6 7 8 9 10 6 N 0.000000 7 N 2.263225 0.000000 8 N 4.460426 6.448383 0.000000 9 N 9.231873 11.306777 7.633927 0.000000 10 C 1.321573 1.358377 5.748741 9.997358 0.000000 11 C 2.204094 1.321569 5.688847 11.384144 2.086432 12 C 2.431208 3.603554 3.407689 10.095332 3.471015 13 C 3.307095 4.413517 2.980672 10.029191 4.296266 14 C 4.612465 5.900435 2.481130 10.057344 5.730746 15 C 5.755398 6.932701 3.179218 10.374958 6.793698 16 C 4.714843 6.440900 1.304371 8.894919 5.986513 17 C 6.042008 8.069291 2.306846 7.759196 7.360163 18 C 5.261987 7.393085 1.378841 6.862614 6.564422 19 C 8.294245 10.427884 6.487815 1.162988 9.144227 20 C 5.660367 7.896350 2.463450 5.392932 6.876566 21 C 6.564548 8.823955 3.732224 4.831717 7.739781 22 C 7.296597 9.549248 4.877833 3.509292 8.362267 23 C 7.235752 9.436147 5.090518 2.592255 8.204749 24 C 6.422488 8.570979 4.253555 3.511649 7.390264 25 C 5.584838 7.762989 2.872815 4.834151 6.686374 26 C 4.048381 4.382923 4.431530 11.356933 4.677097 27 C 4.424602 4.480162 5.181047 11.510403 4.799539 28 C 5.516135 5.067310 6.529654 12.820251 5.657524 29 C 6.211832 5.542635 7.208125 13.918578 6.341046 30 C 5.951621 5.461231 6.694324 13.802140 6.249504 31 C 4.939550 4.903399 5.371955 12.587854 5.468832 32 H 2.100542 2.150800 6.363483 9.698348 1.081760 33 H 3.232667 2.148594 6.185683 12.326853 3.146320 34 H 3.230657 4.999857 1.919043 8.170814 4.361280 35 H 5.078072 6.135731 3.322742 10.950385 6.140396 36 H 6.912538 8.964376 3.350525 7.713304 8.216478 37 H 6.919917 9.143581 4.072059 5.635132 8.123121 38 H 8.121521 10.360256 5.835887 3.490786 9.157288 39 H 6.691523 8.718450 4.894029 3.495641 7.537109 40 H 5.181815 7.244943 2.527805 5.648464 6.257286 41 H 4.207912 4.529406 4.920396 10.695059 4.590130 42 H 7.161154 6.271218 8.280342 14.916860 7.169460 43 H 6.749515 6.141527 7.457560 14.719898 7.023300 44 H 3.256817 3.965692 4.124748 11.033269 4.118523 45 H 2.508965 4.185802 2.808159 9.283015 3.741698 46 H 5.668675 6.966118 2.999489 9.652540 6.686763 47 H 6.651505 7.923465 3.476703 10.553112 7.753161 48 H 6.098050 6.936449 4.186046 11.339270 6.994585 11 12 13 14 15 11 C 0.000000 12 C 2.526392 0.000000 13 C 3.380252 1.554720 0.000000 14 C 4.797414 2.547379 1.567179 0.000000 15 C 5.884668 3.920238 2.563647 1.534406 0.000000 16 C 5.466905 2.989961 2.527139 1.504824 2.482636 17 C 7.252918 4.826282 4.828616 3.916583 4.671405 18 C 6.707966 4.425764 4.281936 3.673429 4.350866 19 C 10.419822 9.016651 8.944149 8.925372 9.273018 20 C 7.426159 5.410098 5.296198 4.937380 5.485276 21 C 8.418290 6.451160 6.539954 6.148793 6.775427 22 C 9.299829 7.533300 7.607896 7.347903 7.892699 23 C 9.300449 7.726882 7.644013 7.548036 7.943037 24 C 8.411447 6.883481 6.614192 6.604870 6.882563 25 C 7.432525 5.684144 5.358525 5.242664 5.571391 26 C 3.307396 2.517694 1.524803 2.537340 2.982489 27 C 3.713199 3.582779 2.534062 3.625489 3.659002 28 C 4.383656 4.725312 3.809391 4.771969 4.642842 29 C 4.706476 5.087857 4.353840 5.124460 5.068531 30 C 4.388253 4.402146 3.851594 4.420117 4.600458 31 C 3.695522 3.118125 2.564594 3.122154 3.582054 32 H 3.131052 4.457195 5.223365 6.634285 7.648849 33 H 1.080936 2.863014 3.580445 4.872370 5.896776 34 H 4.363255 2.652067 1.922365 2.485885 3.108946 35 H 4.913580 2.730133 2.169506 1.093407 2.153417 36 H 8.177865 5.786242 5.888528 4.952666 5.669141 37 H 8.660425 6.599730 6.829460 6.313519 7.051467 38 H 10.138202 8.393041 8.568769 8.278309 8.870998 39 H 8.658733 7.340463 6.956423 7.081689 7.225613 40 H 6.879099 5.196421 4.643707 4.620221 4.800848 41 H 3.988613 3.820237 2.725315 3.868328 3.827086 42 H 5.539605 6.135943 5.437746 6.175287 6.031236 43 H 5.044829 5.084940 4.701056 5.093549 5.307196 44 H 2.733111 1.091083 2.189976 2.819220 4.221233 45 H 3.304141 1.090989 2.177744 2.733003 4.185412 46 H 6.068240 4.234428 2.788251 2.169831 1.092322 47 H 6.839576 4.714311 3.515500 2.171943 1.093014 48 H 5.856222 4.232137 2.827776 2.174551 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.434594 0.000000 18 C 2.230188 1.371689 0.000000 19 C 7.741033 6.610288 5.699646 0.000000 20 C 3.597857 2.535622 1.469795 4.229954 0.000000 21 C 4.722772 3.029550 2.503096 3.717692 1.403176 22 C 5.979479 4.406755 3.774650 2.452131 2.424799 23 C 6.328016 5.206161 4.270387 1.429271 2.800684 24 C 5.546053 4.943332 3.764823 2.452819 2.425177 25 C 4.162532 3.762873 2.487074 3.718797 1.402650 26 C 3.867360 6.256152 5.763232 10.300514 6.770874 27 C 4.871303 7.238626 6.550755 10.519454 7.365185 28 C 6.126204 8.532069 7.903030 11.850645 8.743516 29 C 6.579568 8.998261 8.556097 12.909226 9.548626 30 C 5.877786 8.234798 7.975675 12.741313 9.105812 31 C 4.537458 6.874716 6.626237 11.506062 7.781406 32 H 6.766870 7.950072 7.067878 8.937694 7.170120 33 H 5.750964 7.675951 7.260581 11.333404 8.124399 34 H 2.430435 4.178501 3.165134 7.106568 3.778650 35 H 2.118483 4.261819 4.332184 9.804850 5.703135 36 H 3.493603 1.080562 2.215084 6.604683 2.939146 37 H 4.828561 2.743863 2.729899 4.583159 2.163294 38 H 6.866890 5.070663 4.648765 2.674359 3.408236 39 H 6.188379 5.882074 4.634329 2.676125 3.408586 40 H 3.785083 4.033392 2.687766 4.593028 2.152574 41 H 4.885959 7.129594 6.265952 9.747063 6.892604 42 H 7.643582 10.064539 9.631467 13.923673 10.617238 43 H 6.524827 8.800013 8.681598 13.640833 9.887055 44 H 3.411772 5.192426 5.058207 9.938456 6.181742 45 H 2.577508 3.968659 3.588935 8.190938 4.540101 46 H 2.768603 4.797792 4.194923 8.587720 5.094854 47 H 2.692720 4.478279 4.397868 9.442755 5.587213 48 H 3.437269 5.705410 5.407365 10.253082 6.533651 21 22 23 24 25 21 C 0.000000 22 C 1.385259 0.000000 23 C 2.411705 1.402793 0.000000 24 C 2.790620 2.428340 1.401770 0.000000 25 C 2.415942 2.790419 2.411550 1.386223 0.000000 26 C 8.044509 9.086176 9.040095 7.930849 6.719938 27 C 8.697621 9.604695 9.358250 8.135793 7.051765 28 C 10.080349 10.986781 10.714146 9.468436 8.409454 29 C 10.850803 11.857279 11.709966 10.517364 9.376385 30 C 10.343485 11.450853 11.466633 10.367970 9.136920 31 C 8.992464 10.124280 10.202861 9.157586 7.894425 32 H 7.938935 8.395346 8.138611 7.382498 6.868071 33 H 9.147408 10.111796 10.164899 9.254992 8.197119 34 H 5.102467 5.999209 5.852393 4.743012 3.551454 35 H 6.802484 8.073414 8.404372 7.549372 6.174160 36 H 2.932804 4.252221 5.273009 5.285240 4.288479 37 H 1.085072 2.133210 3.389860 3.875447 3.404370 38 H 2.147459 1.084655 2.159311 3.410625 3.875043 39 H 3.875376 3.410986 2.158600 1.084764 2.148405 40 H 3.397846 3.874560 3.394912 2.142906 1.084162 41 H 8.241144 9.033259 8.656530 7.383643 6.401480 42 H 11.926826 12.921775 12.744617 11.530857 10.412259 43 H 11.079729 12.239498 12.337353 11.283298 10.019176 44 H 7.147433 8.307146 8.619542 7.840678 6.603314 45 H 5.475789 6.579375 6.882921 6.166533 4.976063 46 H 6.451621 7.440483 7.320594 6.163991 4.932503 47 H 6.784597 7.942115 8.098146 7.133852 5.820908 48 H 7.838418 8.943116 8.945273 7.833865 6.550448 26 27 28 29 30 26 C 0.000000 27 C 1.395960 0.000000 28 C 2.410406 1.386720 0.000000 29 C 2.829137 2.430454 1.386621 0.000000 30 C 2.445956 2.787456 2.383341 1.391288 0.000000 31 C 1.396616 2.380912 2.724387 2.396512 1.385696 32 H 5.651255 5.639516 6.472172 7.244586 7.255650 33 H 3.139580 3.635161 4.048451 4.064948 3.618028 34 H 3.195575 3.611269 4.996533 5.879078 5.635751 35 H 2.774225 4.056356 5.016366 5.072004 4.115006 36 H 7.311602 8.315500 9.604101 10.040672 9.233383 37 H 8.347979 9.143048 10.514272 11.171893 10.539966 38 H 10.064884 10.628829 12.013846 12.855878 12.403788 39 H 8.152996 8.172896 9.449635 10.590097 10.582737 40 H 5.899814 6.115639 7.449215 8.463497 8.315176 41 H 2.147673 1.082785 2.148230 3.405873 3.870151 42 H 3.913138 3.406855 2.148780 1.084204 2.164832 43 H 3.413183 3.871371 3.381241 2.164624 1.084448 44 H 2.740038 3.986122 4.926088 4.985703 4.055404 45 H 3.462048 4.488738 5.715061 6.140053 5.437014 46 H 3.303187 3.637606 4.706913 5.400584 5.179612 47 H 3.994110 4.721969 5.625108 5.931818 5.368109 48 H 2.645697 3.189362 3.914227 4.200340 3.795109 31 32 33 34 35 31 C 0.000000 32 H 6.509999 0.000000 33 H 3.121713 4.162053 0.000000 34 H 4.434681 4.993849 4.939823 0.000000 35 H 2.840015 7.117349 4.789797 3.481618 0.000000 36 H 7.875069 8.755623 8.607842 5.220133 5.205043 37 H 9.164254 8.385875 9.328478 5.625579 6.813744 38 H 11.060504 9.146066 10.956072 7.019676 8.941059 39 H 9.450711 7.444947 9.523688 5.036726 8.088943 40 H 7.132986 6.509540 7.601398 2.779424 5.635163 41 H 3.369564 5.288071 4.182928 3.171781 4.536439 42 H 3.390676 8.030301 4.832492 6.933173 6.079781 43 H 2.136557 8.049527 4.139550 6.556976 4.584803 44 H 2.812352 5.154386 2.698738 3.636982 2.555852 45 H 4.109330 4.589148 3.796393 2.548945 3.005640 46 H 4.211357 7.436546 6.230556 2.701335 3.062023 47 H 4.394343 8.604575 6.821658 3.917588 2.511280 48 H 3.014382 7.895762 5.703901 3.781522 2.474900 36 37 38 39 40 36 H 0.000000 37 H 2.316935 0.000000 38 H 4.713440 2.457493 0.000000 39 H 6.298613 4.960169 4.306245 0.000000 40 H 4.759994 4.301196 4.959195 2.472758 0.000000 41 H 8.206495 8.796791 10.078385 7.320067 5.422376 42 H 11.103154 12.254544 13.926033 11.561348 9.478683 43 H 9.750283 11.193860 13.162022 11.549577 9.237930 44 H 6.087209 7.157743 9.115043 8.353512 6.157267 45 H 4.874827 5.570164 7.394852 6.738063 4.663874 46 H 5.807297 6.885766 8.465524 6.391364 4.054037 47 H 5.366322 6.969224 8.871093 7.553294 5.164826 48 H 6.700087 8.116033 9.931806 8.100812 5.714399 41 42 43 44 45 41 H 0.000000 42 H 4.291115 0.000000 43 H 4.954147 2.523048 0.000000 44 H 4.469652 5.985704 4.536812 0.000000 45 H 4.563301 7.199216 6.089131 1.771851 0.000000 46 H 3.495640 6.352912 6.009858 4.769244 4.428240 47 H 4.905569 6.843454 5.939461 4.907207 4.832712 48 H 3.574643 5.096730 4.483033 4.396069 4.734929 46 47 48 46 H 0.000000 47 H 1.775628 0.000000 48 H 1.774575 1.771049 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2287049 0.0720625 0.0654114 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.4321144522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.018436 -0.002213 0.001456 Rot= 1.000000 -0.000058 -0.000284 0.000529 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2143 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2800 368. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19968557 A.U. after 10 cycles NFock= 10 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 -0.000212612 0.000488022 -0.000110422 2 9 -0.000343761 0.000268675 0.000311882 3 9 -0.000880800 0.000281425 0.000442365 4 8 -0.001310857 0.000453185 -0.000035503 5 7 -0.000418965 -0.000987075 0.000775842 6 7 -0.000175992 -0.000439151 0.000158519 7 7 -0.000828124 -0.000268591 -0.000278583 8 7 -0.000313420 0.000485331 0.000563369 9 7 -0.000324434 0.000295877 -0.000327148 10 6 -0.000765004 0.000159880 -0.000498828 11 6 0.001352772 0.000971889 0.000208238 12 6 0.000916543 0.000053209 -0.000202054 13 6 0.000650290 -0.000213130 0.000138794 14 6 0.000427215 0.000006942 0.000157385 15 6 -0.000101298 -0.000180500 0.000164625 16 6 0.000173142 -0.000377628 -0.000339572 17 6 -0.000001577 -0.000112247 -0.000102608 18 6 0.000246655 -0.000049234 -0.000088047 19 6 0.000541786 -0.000550955 0.000617019 20 6 0.000197110 0.000005192 0.000027512 21 6 0.000349761 -0.000240041 -0.000462566 22 6 0.000134160 0.000029505 -0.000675401 23 6 0.000132948 0.000022292 0.000081876 24 6 -0.000698436 0.000253090 0.000391657 25 6 -0.000346241 0.000115196 0.000163760 26 6 -0.000004609 -0.000026812 -0.000392991 27 6 -0.000118167 0.000016546 0.000161884 28 6 0.000921225 -0.000213670 -0.000602328 29 6 -0.000000281 -0.000057307 0.000030033 30 6 0.000060143 -0.000054736 0.000097804 31 6 0.000362881 0.000088154 -0.000185713 32 1 -0.000088392 -0.000004923 -0.000061101 33 1 0.000091230 0.000011404 -0.000234482 34 1 0.000699871 -0.000368406 -0.000417221 35 1 -0.000138626 0.000197524 -0.000108705 36 1 0.000076641 -0.000043729 -0.000065410 37 1 -0.000103223 0.000137735 -0.000069648 38 1 0.000222060 -0.000094707 0.000048276 39 1 0.000048079 -0.000017756 0.000197177 40 1 -0.000180027 0.000155239 -0.000083534 41 1 -0.000025571 0.000112745 0.000135137 42 1 0.000114080 -0.000051543 0.000052089 43 1 -0.000087025 0.000003586 0.000080780 44 1 -0.000270007 0.000170712 -0.000321298 45 1 -0.000048043 -0.000235719 0.000468963 46 1 0.000103870 0.000113413 0.000027550 47 1 -0.000059184 -0.000205559 0.000038302 48 1 0.000022213 -0.000103348 0.000122328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352772 RMS 0.000365904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001484809 RMS 0.000271345 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= 5.51D-06 DEPred=-7.70D-05 R=-7.15D-02 Trust test=-7.15D-02 RLast= 1.43D-01 DXMaxT set to 9.81D-02 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00311 0.00433 0.00641 0.00818 Eigenvalues --- 0.01095 0.01166 0.01237 0.01516 0.01575 Eigenvalues --- 0.01693 0.01705 0.01759 0.01764 0.01792 Eigenvalues --- 0.02003 0.02069 0.02074 0.02131 0.02138 Eigenvalues --- 0.02171 0.02173 0.02174 0.02178 0.02204 Eigenvalues --- 0.02209 0.02211 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02267 0.02345 0.02464 Eigenvalues --- 0.02515 0.02543 0.02608 0.04170 0.04492 Eigenvalues --- 0.04876 0.05383 0.05412 0.05577 0.05611 Eigenvalues --- 0.05904 0.06467 0.07210 0.09607 0.12635 Eigenvalues --- 0.15465 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16340 0.16614 Eigenvalues --- 0.17622 0.18805 0.19926 0.21908 0.22044 Eigenvalues --- 0.22335 0.22736 0.23216 0.23524 0.23696 Eigenvalues --- 0.23731 0.24335 0.24623 0.24914 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25153 Eigenvalues --- 0.26128 0.27110 0.27844 0.28946 0.29066 Eigenvalues --- 0.30361 0.31054 0.33300 0.33578 0.34416 Eigenvalues --- 0.34482 0.34562 0.34616 0.34676 0.34953 Eigenvalues --- 0.35338 0.35413 0.35415 0.35450 0.35488 Eigenvalues --- 0.35499 0.35665 0.35806 0.35855 0.35899 Eigenvalues --- 0.35987 0.39124 0.41091 0.41618 0.42346 Eigenvalues --- 0.42866 0.42994 0.44610 0.45368 0.46154 Eigenvalues --- 0.46622 0.46664 0.46796 0.46889 0.47503 Eigenvalues --- 0.47736 0.48025 0.48245 0.49058 0.51497 Eigenvalues --- 0.52045 0.53658 0.54144 0.56441 0.59443 Eigenvalues --- 0.62786 0.64046 1.26248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.52935224D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31955 0.22945 0.15573 0.29528 Iteration 1 RMS(Cart)= 0.03580162 RMS(Int)= 0.00010967 Iteration 2 RMS(Cart)= 0.00035378 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28623 0.00005 0.00191 0.00000 0.00191 3.28814 R2 3.24130 0.00018 0.00071 0.00000 0.00071 3.24201 R3 2.56101 0.00051 0.00121 0.00000 0.00121 2.56222 R4 2.53925 -0.00102 -0.00311 0.00000 -0.00311 2.53614 R5 2.65140 -0.00064 -0.00281 0.00000 -0.00281 2.64859 R6 1.84608 -0.00034 -0.00255 0.00000 -0.00255 1.84353 R7 2.55210 -0.00055 -0.00025 0.00000 -0.00025 2.55185 R8 2.54399 0.00082 0.00216 0.00000 0.00216 2.54615 R9 2.73206 -0.00100 -0.00313 0.00000 -0.00313 2.72893 R10 2.49741 -0.00004 -0.00024 0.00000 -0.00024 2.49717 R11 2.56696 -0.00019 -0.00039 0.00000 -0.00039 2.56657 R12 2.49740 -0.00137 -0.00257 0.00000 -0.00257 2.49483 R13 2.46490 -0.00025 -0.00108 0.00000 -0.00108 2.46382 R14 2.60563 -0.00043 -0.00058 0.00000 -0.00058 2.60506 R15 2.19773 -0.00054 -0.00042 0.00000 -0.00042 2.19731 R16 2.04423 -0.00011 -0.00020 0.00000 -0.00020 2.04403 R17 2.04267 0.00012 0.00033 0.00000 0.00033 2.04301 R18 2.93799 -0.00044 0.00007 0.00000 0.00007 2.93806 R19 2.06185 0.00039 0.00073 0.00000 0.00073 2.06258 R20 2.06167 0.00052 0.00076 0.00000 0.00076 2.06243 R21 2.96154 -0.00032 -0.00056 0.00000 -0.00056 2.96098 R22 2.88146 -0.00002 0.00032 0.00000 0.00032 2.88178 R23 2.89961 0.00008 -0.00017 0.00000 -0.00017 2.89944 R24 2.84371 -0.00037 -0.00097 0.00000 -0.00097 2.84274 R25 2.06624 0.00025 0.00066 0.00000 0.00066 2.06690 R26 2.06419 0.00002 -0.00017 0.00000 -0.00017 2.06402 R27 2.06550 0.00017 0.00024 0.00000 0.00024 2.06574 R28 2.06505 -0.00015 0.00001 0.00000 0.00001 2.06506 R29 2.59212 0.00002 0.00007 0.00000 0.00007 2.59219 R30 2.04197 -0.00008 -0.00015 0.00000 -0.00015 2.04182 R31 2.77751 -0.00012 -0.00022 0.00000 -0.00022 2.77729 R32 2.70093 0.00043 0.00065 0.00000 0.00065 2.70158 R33 2.65162 -0.00053 -0.00086 0.00000 -0.00086 2.65076 R34 2.65062 -0.00070 -0.00089 0.00000 -0.00089 2.64973 R35 2.61776 0.00009 -0.00018 0.00000 -0.00018 2.61758 R36 2.05049 0.00011 0.00037 0.00000 0.00037 2.05086 R37 2.65089 -0.00049 -0.00054 0.00000 -0.00055 2.65035 R38 2.04970 0.00001 0.00018 0.00000 0.00018 2.04988 R39 2.64896 -0.00039 -0.00055 0.00000 -0.00055 2.64842 R40 2.61958 0.00017 -0.00013 0.00000 -0.00013 2.61945 R41 2.04991 -0.00003 0.00013 0.00000 0.00013 2.05004 R42 2.04877 0.00006 0.00009 0.00000 0.00009 2.04886 R43 2.63798 -0.00026 -0.00025 0.00000 -0.00025 2.63773 R44 2.63922 -0.00006 -0.00017 0.00000 -0.00017 2.63905 R45 2.62052 0.00005 0.00039 0.00000 0.00039 2.62091 R46 2.04617 -0.00002 -0.00003 0.00000 -0.00003 2.04614 R47 2.62033 -0.00009 0.00030 0.00000 0.00030 2.62063 R48 2.62915 0.00013 -0.00012 0.00000 -0.00012 2.62904 R49 2.04885 -0.00005 -0.00001 0.00000 -0.00001 2.04884 R50 2.61859 -0.00016 -0.00027 0.00000 -0.00027 2.61831 R51 2.04931 0.00003 0.00009 0.00000 0.00009 2.04940 A1 1.56429 -0.00023 -0.00083 0.00000 -0.00083 1.56345 A2 1.85649 0.00148 0.00439 0.00000 0.00439 1.86089 A3 1.91348 0.00013 -0.00060 0.00000 -0.00060 1.91288 A4 2.10752 -0.00024 -0.00288 0.00000 -0.00287 2.10464 A5 2.26159 0.00011 0.00334 0.00000 0.00335 2.26494 A6 1.78694 -0.00062 -0.00023 0.00000 -0.00024 1.78671 A7 1.78451 -0.00018 0.00042 0.00000 0.00042 1.78493 A8 1.96188 0.00017 0.00005 0.00000 0.00005 1.96193 A9 2.01115 0.00061 0.00034 0.00000 0.00034 2.01149 A10 2.12122 -0.00029 0.00004 0.00000 0.00004 2.12125 A11 2.15078 -0.00031 -0.00038 0.00000 -0.00038 2.15041 A12 1.92869 0.00006 0.00006 0.00000 0.00007 1.92875 A13 2.14569 0.00011 0.00001 0.00000 0.00001 2.14570 A14 2.20873 -0.00017 -0.00004 0.00000 -0.00004 2.20869 A15 1.96910 0.00029 -0.00054 0.00000 -0.00054 1.96856 A16 1.90091 0.00003 0.00306 0.00000 0.00306 1.90397 A17 1.85539 -0.00013 -0.00153 0.00000 -0.00153 1.85386 A18 1.92867 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0.00107 2.10071 A56 2.09317 -0.00038 -0.00209 0.00000 -0.00209 2.09108 A57 2.09363 0.00022 0.00075 0.00000 0.00075 2.09437 A58 2.09585 0.00034 0.00131 0.00000 0.00131 2.09716 A59 2.09371 -0.00055 -0.00206 0.00000 -0.00206 2.09164 A60 2.09019 0.00038 0.00155 0.00000 0.00155 2.09174 A61 2.09337 -0.00039 -0.00209 0.00000 -0.00209 2.09127 A62 2.09962 0.00002 0.00055 0.00000 0.00055 2.10017 A63 2.10872 -0.00002 -0.00021 0.00000 -0.00021 2.10851 A64 2.08306 -0.00024 -0.00166 0.00000 -0.00166 2.08140 A65 2.09138 0.00026 0.00188 0.00000 0.00188 2.09325 A66 2.09960 -0.00014 -0.00041 0.00000 -0.00041 2.09919 A67 2.14169 -0.00007 -0.00015 0.00000 -0.00015 2.14154 A68 2.04183 0.00020 0.00053 0.00000 0.00053 2.04235 A69 2.09516 -0.00003 0.00027 0.00000 0.00027 2.09543 A70 2.08671 -0.00011 -0.00133 0.00000 -0.00133 2.08539 A71 2.10131 0.00014 0.00105 0.00000 0.00105 2.10236 A72 2.07046 0.00016 0.00129 0.00000 0.00129 2.07175 A73 2.07621 -0.00006 -0.00009 0.00000 -0.00009 2.07612 A74 2.13652 -0.00010 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D8 0.00228 0.00004 0.00092 0.00000 0.00092 0.00320 D9 3.11010 0.00005 -0.00236 0.00000 -0.00237 3.10773 D10 -0.00415 -0.00001 -0.00081 0.00000 -0.00081 -0.00495 D11 -3.13275 -0.00011 -0.00415 0.00000 -0.00415 -3.13690 D12 -3.10808 -0.00002 0.00305 0.00000 0.00305 -3.10504 D13 0.04650 -0.00011 -0.00030 0.00000 -0.00030 0.04620 D14 -1.58058 -0.00002 -0.00717 0.00000 -0.00717 -1.58775 D15 2.55434 0.00004 -0.00640 0.00000 -0.00640 2.54793 D16 0.51538 -0.00006 -0.00780 0.00000 -0.00780 0.50758 D17 1.51974 -0.00001 -0.01133 0.00000 -0.01133 1.50841 D18 -0.62853 0.00006 -0.01056 0.00000 -0.01056 -0.63909 D19 -2.66749 -0.00004 -0.01196 0.00000 -0.01196 -2.67944 D20 0.00024 -0.00005 -0.00077 0.00000 -0.00078 -0.00054 D21 3.13347 0.00000 -0.00039 0.00000 -0.00039 3.13308 D22 -0.00262 0.00005 0.00031 0.00000 0.00031 -0.00230 D23 -3.13569 -0.00001 -0.00008 0.00000 -0.00008 -3.13577 D24 0.00394 -0.00002 0.00030 0.00000 0.00030 0.00425 D25 3.13197 0.00008 0.00380 0.00000 0.00380 3.13577 D26 -0.01213 0.00019 0.00337 0.00000 0.00337 -0.00876 D27 -3.11979 -0.00005 -0.00392 0.00000 -0.00392 -3.12371 D28 0.01572 -0.00006 -0.00201 0.00000 -0.00201 0.01371 D29 -3.14096 -0.00007 -0.00264 0.00000 -0.00264 3.13958 D30 0.91226 -0.00015 -0.01306 0.00000 -0.01305 0.89920 D31 3.03066 -0.00025 -0.01407 0.00000 -0.01407 3.01659 D32 -1.13954 0.00005 -0.01315 0.00000 -0.01315 -1.15269 D33 3.04500 -0.00007 -0.01097 0.00000 -0.01097 3.03403 D34 -1.11978 -0.00017 -0.01199 0.00000 -0.01199 -1.13176 D35 0.99320 0.00013 -0.01106 0.00000 -0.01106 0.98214 D36 -1.15086 -0.00011 -0.01117 0.00000 -0.01117 -1.16202 D37 0.96755 -0.00020 -0.01218 0.00000 -0.01218 0.95537 D38 3.08053 0.00010 -0.01126 0.00000 -0.01126 3.06927 D39 -1.07707 0.00054 0.02770 0.00000 0.02770 -1.04937 D40 1.05569 0.00061 0.02584 0.00000 0.02584 1.08154 D41 3.11930 0.00026 0.02544 0.00000 0.02544 -3.13844 D42 3.09284 0.00040 0.02622 0.00000 0.02622 3.11905 D43 -1.05758 0.00047 0.02436 0.00000 0.02436 -1.03322 D44 1.00602 0.00011 0.02396 0.00000 0.02396 1.02998 D45 0.98631 0.00047 0.02626 0.00000 0.02626 1.01257 D46 3.11907 0.00054 0.02440 0.00000 0.02440 -3.13971 D47 -1.10051 0.00019 0.02400 0.00000 0.02400 -1.07651 D48 -0.02016 -0.00002 -0.00379 0.00000 -0.00379 -0.02395 D49 3.13347 0.00012 -0.00074 0.00000 -0.00074 3.13272 D50 2.06172 0.00032 -0.00200 0.00000 -0.00200 2.05972 D51 -1.06784 0.00046 0.00105 0.00000 0.00105 -1.06679 D52 -2.11821 -0.00020 -0.00150 0.00000 -0.00150 -2.11971 D53 1.03542 -0.00007 0.00155 0.00000 0.00155 1.03697 D54 1.01143 -0.00020 -0.00624 0.00000 -0.00624 1.00519 D55 3.10748 -0.00023 -0.00578 0.00000 -0.00578 3.10170 D56 -1.08542 -0.00011 -0.00388 0.00000 -0.00388 -1.08930 D57 -1.13279 -0.00001 -0.00298 0.00000 -0.00298 -1.13576 D58 0.96326 -0.00004 -0.00252 0.00000 -0.00252 0.96075 D59 3.05355 0.00007 -0.00062 0.00000 -0.00062 3.05294 D60 3.08814 0.00004 -0.00465 0.00000 -0.00465 3.08348 D61 -1.09900 0.00001 -0.00419 0.00000 -0.00419 -1.10319 D62 0.99129 0.00013 -0.00230 0.00000 -0.00229 0.98900 D63 2.37308 -0.00021 -0.00615 0.00000 -0.00615 2.36692 D64 -0.80544 0.00007 0.00182 0.00000 0.00182 -0.80362 D65 -1.75756 -0.00002 -0.00883 0.00000 -0.00883 -1.76640 D66 1.34710 0.00025 -0.00086 0.00000 -0.00086 1.34624 D67 0.31234 0.00006 -0.00611 0.00000 -0.00611 0.30624 D68 -2.86618 0.00034 0.00187 0.00000 0.00187 -2.86431 D69 -0.01197 -0.00010 -0.00028 0.00000 -0.00028 -0.01225 D70 -3.13730 -0.00008 0.00041 0.00000 0.00041 -3.13689 D71 3.10221 -0.00001 -0.00130 0.00000 -0.00131 3.10090 D72 -0.02312 0.00001 -0.00061 0.00000 -0.00061 -0.02373 D73 2.86102 0.00004 -0.00204 0.00000 -0.00204 2.85897 D74 -0.28245 0.00003 -0.00279 0.00000 -0.00279 -0.28524 D75 -0.29767 0.00002 -0.00277 0.00000 -0.00277 -0.30044 D76 2.84204 0.00001 -0.00351 0.00000 -0.00351 2.83853 D77 3.12849 -0.00001 -0.00149 0.00000 -0.00149 3.12700 D78 -0.03215 -0.00004 -0.00301 0.00000 -0.00301 -0.03515 D79 -0.01125 -0.00001 -0.00076 0.00000 -0.00076 -0.01200 D80 3.11130 -0.00004 -0.00227 0.00000 -0.00227 3.10903 D81 -3.13178 0.00002 0.00156 0.00000 0.00156 -3.13022 D82 0.00161 0.00003 0.00212 0.00000 0.00212 0.00373 D83 0.00798 0.00001 0.00084 0.00000 0.00084 0.00881 D84 3.14136 0.00003 0.00140 0.00000 0.00140 -3.14042 D85 0.00664 -0.00001 -0.00005 0.00000 -0.00005 0.00659 D86 3.13855 -0.00001 -0.00039 0.00000 -0.00039 3.13816 D87 -3.11615 0.00003 0.00147 0.00000 0.00147 -3.11469 D88 0.01576 0.00002 0.00112 0.00000 0.00112 0.01688 D89 3.13969 0.00001 0.00088 0.00000 0.00088 3.14057 D90 0.00136 0.00002 0.00079 0.00000 0.00079 0.00215 D91 0.00775 0.00002 0.00121 0.00000 0.00121 0.00895 D92 -3.13058 0.00002 0.00111 0.00000 0.00111 -3.12947 D93 3.14028 -0.00001 -0.00080 0.00000 -0.00080 3.13948 D94 0.00227 -0.00002 -0.00127 0.00000 -0.00127 0.00101 D95 -0.00458 -0.00001 -0.00071 0.00000 -0.00071 -0.00529 D96 3.14060 -0.00002 -0.00117 0.00000 -0.00117 3.13942 D97 -0.00016 -0.00000 -0.00011 0.00000 -0.00011 -0.00027 D98 -3.13351 -0.00002 -0.00066 0.00000 -0.00066 -3.13417 D99 3.13783 0.00001 0.00035 0.00000 0.00035 3.13819 D100 0.00448 -0.00001 -0.00020 0.00000 -0.00020 0.00429 D101 -3.12831 0.00004 0.00144 0.00000 0.00144 -3.12686 D102 0.01186 0.00001 -0.00099 0.00000 -0.00099 0.01088 D103 0.00192 -0.00009 -0.00144 0.00000 -0.00144 0.00048 D104 -3.14110 -0.00011 -0.00387 0.00000 -0.00387 3.13822 D105 -0.01156 0.00003 -0.00172 0.00000 -0.00172 -0.01327 D106 3.12819 -0.00004 -0.00191 0.00000 -0.00191 3.12628 D107 -3.14149 0.00016 0.00124 0.00000 0.00124 -3.14025 D108 -0.00174 0.00009 0.00105 0.00000 0.00105 -0.00069 D109 3.14080 0.00004 0.00082 0.00000 0.00082 -3.14157 D110 -0.00097 0.00003 0.00095 0.00000 0.00095 -0.00002 D111 0.00065 0.00006 0.00328 0.00000 0.00328 0.00392 D112 -3.14113 0.00005 0.00341 0.00000 0.00341 -3.13772 D113 3.14112 0.00003 0.00015 0.00000 0.00015 3.14127 D114 -0.00022 -0.00002 -0.00053 0.00000 -0.00053 -0.00075 D115 -0.00029 0.00004 0.00002 0.00000 0.00001 -0.00027 D116 3.14156 -0.00001 -0.00066 0.00000 -0.00066 3.14089 D117 0.00051 -0.00004 -0.00043 0.00000 -0.00043 0.00009 D118 -3.13997 -0.00005 -0.00026 0.00000 -0.00026 -3.14023 D119 -3.14134 0.00001 0.00026 0.00000 0.00026 -3.14108 D120 0.00136 -0.00000 0.00043 0.00000 0.00043 0.00179 D121 3.14030 -0.00009 -0.00030 0.00000 -0.00030 3.14000 D122 0.00053 -0.00003 -0.00012 0.00000 -0.00012 0.00041 D123 -0.00237 -0.00008 -0.00047 0.00000 -0.00047 -0.00284 D124 3.14104 -0.00001 -0.00029 0.00000 -0.00029 3.14075 Item Value Threshold Converged? Maximum Force 0.001485 0.000002 NO RMS Force 0.000271 0.000001 NO Maximum Displacement 0.151493 0.000006 NO RMS Displacement 0.035857 0.000004 NO Predicted change in Energy=-7.409112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965517 7.960908 6.684451 2 9 0 -2.027590 10.793628 2.788431 3 9 0 2.370572 9.397776 -0.060415 4 8 0 1.084780 8.434844 4.452600 5 7 0 1.117341 11.198093 5.100566 6 7 0 2.095019 10.927009 5.991739 7 7 0 2.737884 12.582620 4.588990 8 7 0 -0.482614 7.381793 6.491400 9 7 0 3.759527 4.213432 11.991352 10 6 0 3.040708 11.781655 5.643212 11 6 0 1.520059 12.182382 4.273290 12 6 0 -0.111551 10.439676 5.104580 13 6 0 -0.056180 9.198284 4.170156 14 6 0 -1.349773 8.337468 4.371975 15 6 0 -1.358587 7.113703 3.446529 16 6 0 -1.467251 7.887825 5.802699 17 6 0 -2.183764 7.268065 8.045372 18 6 0 -0.861046 7.031218 7.769778 19 6 0 2.979491 4.696305 11.276924 20 6 0 0.126701 6.441700 8.684539 21 6 0 -0.106392 6.381368 10.066443 22 6 0 0.822883 5.808374 10.918970 23 6 0 2.017261 5.287388 10.400265 24 6 0 2.265756 5.351414 9.022477 25 6 0 1.327199 5.923659 8.178043 26 6 0 0.056548 9.653556 2.719099 27 6 0 1.176283 9.311412 1.959186 28 6 0 1.282335 9.742600 0.645265 29 6 0 0.304986 10.515859 0.036973 30 6 0 -0.816953 10.864281 0.782201 31 6 0 -0.920328 10.431938 2.094506 32 1 0 3.981196 11.832683 6.175055 33 1 0 0.900280 12.572049 3.477778 34 1 0 0.937900 8.026236 5.326195 35 1 0 -2.213689 8.966585 4.139248 36 1 0 -2.734598 7.053941 8.949903 37 1 0 -1.014456 6.802871 10.485447 38 1 0 0.636091 5.768707 11.986778 39 1 0 3.190615 4.950143 8.621877 40 1 0 1.514936 5.967711 7.111119 41 1 0 1.959783 8.711529 2.404896 42 1 0 0.423323 10.834784 -0.992480 43 1 0 -1.613827 11.466020 0.359085 44 1 0 -0.936239 11.094750 4.818095 45 1 0 -0.266132 10.115203 6.135091 46 1 0 -0.470874 6.502345 3.623090 47 1 0 -2.246943 6.503214 3.628436 48 1 0 -1.364514 7.424011 2.398746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907442 0.000000 3 F 8.719613 5.422929 0.000000 4 O 4.648729 4.245017 4.790386 0.000000 5 N 5.445897 3.924303 5.607802 2.838392 0.000000 6 N 5.906491 5.222536 6.248443 3.098454 1.350382 7 N 7.634132 5.399282 5.647576 4.467147 2.191982 8 N 2.556844 5.266835 7.425034 2.778911 4.365596 9 N 9.350561 12.707614 13.192865 9.044742 10.161179 10 C 7.194236 5.900307 6.217984 4.055165 2.081911 11 C 6.614751 4.088919 5.220958 3.776991 1.347364 12 C 4.097000 3.026721 5.824402 2.423971 1.444087 13 C 4.039434 2.888035 4.881255 1.401572 2.498409 14 C 2.846046 2.999962 5.883136 2.437833 3.847164 15 C 3.712698 3.797698 5.605557 2.954257 5.054533 16 C 1.740009 4.224155 7.168328 2.938512 4.258049 17 C 1.715598 6.331621 9.538418 4.995274 5.917289 18 C 2.543827 6.350620 8.795218 4.093906 5.329311 19 C 8.190944 11.588906 12.288607 8.008620 9.159053 20 C 3.983736 7.638347 9.499871 4.774918 6.037343 21 C 4.701852 8.725165 10.852986 6.095153 7.025547 22 C 6.075898 9.954076 11.654443 6.984331 7.936599 23 C 6.766318 10.228369 11.244818 6.793432 7.989563 24 C 6.296193 9.322760 9.943991 5.637909 7.133295 25 C 4.980824 8.001195 9.001683 4.499304 6.110201 26 C 5.265164 2.376595 3.625718 2.355323 3.030224 27 C 6.427014 3.626212 2.347886 2.644591 3.664875 28 C 7.595423 4.080861 1.342068 4.030516 4.689924 29 C 7.836641 3.617816 2.350795 4.943325 5.173522 30 C 6.919716 2.344268 3.608455 4.794850 4.743543 31 C 5.599678 1.355870 4.067332 3.683673 3.711534 32 H 7.969125 6.975268 6.885054 4.785540 3.123923 33 H 6.818340 3.494339 4.975598 4.254502 2.137360 34 H 4.133496 4.784646 5.740142 0.975552 3.184931 35 H 2.838079 2.279786 6.232057 3.355717 4.123047 36 H 2.451159 7.242158 10.618010 6.059725 6.843159 37 H 4.426654 8.729069 11.375726 6.592827 7.270453 38 H 6.774363 10.814556 12.700922 8.004589 8.782355 39 H 7.121537 9.767553 9.789592 5.827568 7.465587 40 H 4.922331 7.384078 7.995521 3.652328 5.617589 41 H 6.567847 4.514575 2.591802 2.243942 3.762890 42 H 8.870100 4.505991 2.593360 5.987165 6.143197 43 H 7.356843 2.554414 4.508775 5.764320 5.478385 44 H 4.173993 2.324061 6.133072 3.360536 2.075490 45 H 3.497066 3.842282 6.771351 2.734839 2.038845 46 H 4.209821 4.640596 5.479556 2.615855 5.172563 47 H 3.461279 4.377371 6.580847 3.938377 5.960491 48 H 4.606381 3.456276 4.888158 3.352483 5.263377 6 7 8 9 10 6 N 0.000000 7 N 2.263190 0.000000 8 N 4.411622 6.406199 0.000000 9 N 9.156312 11.219716 7.634378 0.000000 10 C 1.321446 1.358173 5.700177 9.904220 0.000000 11 C 2.204451 1.320210 5.654765 11.317590 2.085580 12 C 2.427652 3.602405 3.378107 10.058776 3.468107 13 C 3.306706 4.408622 2.978197 10.028931 4.293532 14 C 4.603906 5.897233 2.481379 10.058206 5.723181 15 C 5.739929 6.927868 3.179692 10.374037 6.780044 16 C 4.686378 6.418516 1.303797 8.894930 5.958946 17 C 5.992768 8.025814 2.306875 7.760427 7.310129 18 C 5.203549 7.340829 1.378536 6.863767 6.504815 19 C 8.218099 10.343153 6.488394 1.162768 9.052328 20 C 5.589584 7.829604 2.462701 5.394220 6.801193 21 C 6.489397 8.749168 3.731397 4.832241 7.657174 22 C 7.217781 9.467116 4.876817 3.509660 8.272391 23 C 7.158664 9.354712 5.090691 2.592379 8.114955 24 C 6.348368 8.495237 4.252332 3.512915 7.305339 25 C 5.513890 7.695004 2.871644 4.835537 6.608903 26 C 4.060445 4.389245 4.436424 11.370209 4.688759 27 C 4.440238 4.478311 5.197724 11.545860 4.811469 28 C 5.536069 5.073195 6.547194 12.862421 5.677069 29 C 6.231572 5.559798 7.218193 13.948534 6.365244 30 C 5.968484 5.484633 6.695854 13.813870 6.273162 31 C 4.952356 4.922438 5.369139 12.590409 5.486790 32 H 2.100361 2.150310 6.311585 9.588088 1.081655 33 H 3.233196 2.147485 6.158983 12.268769 3.145673 34 H 3.193173 4.954195 1.947016 8.180670 4.315724 35 H 5.083301 6.147849 3.322771 10.951133 6.147782 36 H 6.861238 8.918067 3.350098 7.713142 8.163311 37 H 6.846223 9.069387 4.070678 5.635943 8.042381 38 H 8.042204 10.274931 5.835471 3.489234 9.065239 39 H 6.621245 8.644297 4.893308 3.495677 7.454158 40 H 5.117045 7.184272 2.524656 5.650872 6.187462 41 H 4.218065 4.512322 4.942977 10.741139 4.591379 42 H 7.182088 6.290066 8.291703 14.951670 7.195811 43 H 6.765564 6.170598 7.454250 14.723539 7.048853 44 H 3.254858 3.970570 4.097777 10.993559 4.119316 45 H 2.500922 4.183621 2.765023 9.237566 3.735532 46 H 5.636662 6.942538 3.000129 9.652109 6.654564 47 H 6.633837 7.920249 3.475819 10.547944 7.738250 48 H 6.094995 6.945365 4.186807 11.339387 6.994399 11 12 13 14 15 11 C 0.000000 12 C 2.527888 0.000000 13 C 3.376389 1.554757 0.000000 14 C 4.798858 2.547388 1.566882 0.000000 15 C 5.887414 3.919991 2.562300 1.534317 0.000000 16 C 5.450351 2.972749 2.524603 1.504311 2.482460 17 C 7.217854 4.795982 4.823864 3.915739 4.674837 18 C 6.665551 4.391196 4.277997 3.672902 4.352566 19 C 10.354814 8.979904 8.943672 8.926305 9.272422 20 C 7.372652 5.371842 5.292623 4.936813 5.485838 21 C 8.358094 6.410146 6.534810 6.148113 6.776988 22 C 9.234668 7.491946 7.603337 7.347101 7.893039 23 C 9.237314 7.689096 7.642547 7.548522 7.942683 24 C 8.353021 6.847767 6.613230 6.604221 6.879878 25 C 7.379424 5.648945 5.357243 5.242023 5.569279 26 C 3.309432 2.517293 1.524974 2.538074 2.997101 27 C 3.703476 3.581201 2.533802 3.626441 3.669834 28 C 4.378541 4.723804 3.809562 4.773966 4.661829 29 C 4.711697 5.085268 4.353119 5.125998 5.095804 30 C 4.403035 4.400096 3.851307 4.422122 4.632370 31 C 3.710343 3.116846 2.564562 3.123795 3.609809 32 H 3.129887 4.453870 5.221118 6.624716 7.630656 33 H 1.081113 2.866583 3.574422 4.877910 5.907368 34 H 4.326784 2.641051 1.923100 2.498168 3.104788 35 H 4.929522 2.742417 2.170135 1.093756 2.155048 36 H 8.140867 5.755874 5.883715 4.952031 5.673103 37 H 8.599640 6.557082 6.821965 6.312050 7.054177 38 H 10.070478 8.351141 8.563925 8.278128 8.872632 39 H 8.602689 7.308259 6.957457 7.081720 7.222220 40 H 6.831943 5.164313 4.642658 4.617923 4.795795 41 H 3.966241 3.816439 2.723450 3.868137 3.827484 42 H 5.545015 6.133217 5.436991 6.177203 6.060235 43 H 5.065118 5.082317 4.700336 5.095179 5.342296 44 H 2.741014 1.091469 2.188815 2.823586 4.231821 45 H 3.306056 1.091389 2.178483 2.728223 4.175024 46 H 6.053874 4.222145 2.781967 2.168172 1.092230 47 H 6.845370 4.715361 3.515154 2.173074 1.093143 48 H 5.871693 4.240955 2.828017 2.174455 1.092784 16 17 18 19 20 16 C 0.000000 17 C 2.434559 0.000000 18 C 2.229497 1.371726 0.000000 19 C 7.741218 6.611813 5.701019 0.000000 20 C 3.596799 2.535677 1.469681 4.231463 0.000000 21 C 4.722379 3.030912 2.503293 3.718518 1.402723 22 C 5.978717 4.407742 3.774702 2.452710 2.424552 23 C 6.327852 5.207419 4.271423 1.429614 2.801851 24 C 5.543978 4.942318 3.764025 2.453796 2.424558 25 C 4.160427 3.761899 2.486319 3.720153 1.402177 26 C 3.866310 6.251300 5.764372 10.312822 6.775501 27 C 4.877239 7.246161 6.566047 10.553247 7.386964 28 C 6.131846 8.538077 7.918608 11.890232 8.767061 29 C 6.579588 8.993137 8.561461 12.936641 9.560908 30 C 5.872613 8.219161 7.969978 12.751319 9.104760 31 C 4.530158 6.857053 6.616428 11.507514 7.774754 32 H 6.736922 7.895604 7.003179 8.829517 7.086420 33 H 5.740419 7.648954 7.226640 11.277284 8.080220 34 H 2.455801 4.208745 3.193331 7.118126 3.800957 35 H 2.118482 4.259540 4.330824 9.805653 5.701942 36 H 3.493769 1.080483 2.214365 6.604869 2.938075 37 H 4.828072 2.745479 2.729568 4.584285 2.162395 38 H 6.867135 5.072902 4.649564 2.673100 3.408398 39 H 6.186554 5.881247 4.633886 2.675496 3.408261 40 H 3.780508 4.030401 2.685176 4.595141 2.151166 41 H 4.895724 7.146156 6.289871 9.791563 6.924322 42 H 7.644168 10.059879 9.638147 13.955401 10.631645 43 H 6.515973 8.776484 8.669055 13.642831 9.878584 44 H 3.396437 5.158988 5.022984 9.898965 6.142483 45 H 2.552329 3.928446 3.540775 8.144751 4.488722 46 H 2.768216 4.803843 4.198448 8.587664 5.096964 47 H 2.693044 4.483114 4.398887 9.438215 5.585888 48 H 3.436943 5.707879 5.408859 10.253429 6.534512 21 22 23 24 25 21 C 0.000000 22 C 1.385164 0.000000 23 C 2.412081 1.402505 0.000000 24 C 2.788863 2.426392 1.401481 0.000000 25 C 2.414692 2.789320 2.412323 1.386154 0.000000 26 C 8.044701 9.089036 9.050311 7.944910 6.732514 27 C 8.715391 9.626728 9.388921 8.170595 7.083348 28 C 10.098764 11.010824 10.749375 9.509328 8.445653 29 C 10.856036 11.867876 11.733142 10.547767 9.402671 30 C 10.334339 11.445757 11.473520 10.382531 9.149077 31 C 8.978941 10.113718 10.202032 9.162949 7.898441 32 H 7.846536 8.292887 8.034322 7.284051 6.780282 33 H 9.096616 10.056074 10.111120 9.205747 8.153271 34 H 5.125045 6.017581 5.866217 4.751882 3.564466 35 H 6.801154 8.072156 8.404628 7.548564 6.173261 36 H 2.933681 4.252568 5.272990 5.282746 4.286199 37 H 1.085269 2.133725 3.390465 3.873861 3.403010 38 H 2.148097 1.084748 2.157851 3.408375 3.874029 39 H 3.873685 3.408717 2.157118 1.084833 2.148731 40 H 3.396139 3.873507 3.396123 2.144025 1.084210 41 H 8.270310 9.066990 8.697929 7.428080 6.442174 42 H 11.933704 12.934724 12.771409 11.565521 10.441965 43 H 11.061594 12.225289 12.336353 11.291321 10.025143 44 H 7.102800 8.262019 8.579582 7.804838 6.569062 45 H 5.424258 6.528417 6.834720 6.118917 4.927616 46 H 6.454788 7.442128 7.321000 6.161750 4.931079 47 H 6.785627 7.940939 8.094402 7.126484 5.814576 48 H 7.839870 8.943669 8.945718 7.832518 6.549553 26 27 28 29 30 26 C 0.000000 27 C 1.395829 0.000000 28 C 2.410658 1.386924 0.000000 29 C 2.828266 2.429970 1.386780 0.000000 30 C 2.445493 2.787415 2.384099 1.391226 0.000000 31 C 1.396525 2.381106 2.725291 2.396222 1.385551 32 H 5.665253 5.656669 6.498529 7.274929 7.283056 33 H 3.131306 3.607500 4.021801 4.052337 3.623741 34 H 3.197170 3.611821 4.997564 5.880023 5.637543 35 H 2.764548 4.045180 5.003229 5.056939 4.101449 36 H 7.305573 8.322337 9.608936 10.033158 9.214522 37 H 8.342039 9.153647 10.523614 11.166818 10.520792 38 H 10.065673 10.648716 12.034923 12.862461 12.394303 39 H 8.172347 8.213992 9.499238 10.630364 10.606515 40 H 5.916265 6.151215 7.490739 8.496657 8.334825 41 H 2.146728 1.082770 2.149034 3.406027 3.870109 42 H 3.912243 3.405869 2.147784 1.084201 2.165328 43 H 3.412455 3.871353 3.382282 2.165274 1.084494 44 H 2.732846 3.976985 4.915577 4.973418 4.044229 45 H 3.462115 4.490526 5.716185 6.137894 5.433043 46 H 3.320467 3.656851 4.737133 5.437875 5.216983 47 H 4.007195 4.731896 5.643468 5.959217 5.400447 48 H 2.663253 3.195488 3.931458 4.233761 3.840378 31 32 33 34 35 31 C 0.000000 32 H 6.529770 0.000000 33 H 3.131793 4.161010 0.000000 34 H 4.436690 4.946843 4.907389 0.000000 35 H 2.828606 7.122895 4.809752 3.496514 0.000000 36 H 7.854865 8.697014 8.579394 5.250129 5.203072 37 H 9.142587 8.296688 9.276694 5.650328 6.811320 38 H 11.046502 9.040888 10.897630 7.039239 8.940436 39 H 9.463430 7.347198 9.476331 5.039703 8.089022 40 H 7.143265 6.430906 7.562820 2.785041 5.632754 41 H 3.369152 5.295451 4.144543 3.169836 4.526688 42 H 3.390747 8.063983 4.819625 6.933858 6.064539 43 H 2.135873 8.078628 4.155753 6.558628 4.571284 44 H 2.803125 5.154323 2.711395 3.631299 2.573285 45 H 4.105438 4.581607 3.802357 2.543184 3.015907 46 H 4.240316 7.399051 6.224346 2.684670 3.062075 47 H 4.421280 8.583602 6.838016 3.917295 2.515995 48 H 3.055731 7.891357 5.726771 3.772763 2.475880 36 37 38 39 40 36 H 0.000000 37 H 2.319445 0.000000 38 H 4.715504 2.459226 0.000000 39 H 6.296167 4.958640 4.303277 0.000000 40 H 4.756003 4.299001 4.958227 2.475022 0.000000 41 H 8.223255 8.819546 10.110629 7.369791 5.465799 42 H 11.095865 12.250158 13.934545 11.607014 9.515689 43 H 9.722382 11.164561 13.142479 11.567760 9.252596 44 H 6.052608 7.109516 9.068018 8.322011 6.128029 45 H 4.836095 5.518799 7.344949 6.694106 4.618065 46 H 5.814090 6.890410 8.468463 6.387778 4.049151 47 H 5.372068 6.973336 8.872049 7.544105 5.154374 48 H 6.703114 8.118072 9.933419 8.099172 5.711261 41 42 43 44 45 41 H 0.000000 42 H 4.290815 0.000000 43 H 4.954116 2.524910 0.000000 44 H 4.459845 5.973172 4.525455 0.000000 45 H 4.565014 7.196903 6.083028 1.772860 0.000000 46 H 3.503225 6.393208 6.049640 4.768101 4.405090 47 H 4.906144 6.873550 5.976532 4.920918 4.822177 48 H 3.564926 5.131291 4.534337 4.417125 4.733839 46 47 48 46 H 0.000000 47 H 1.776077 0.000000 48 H 1.774001 1.771633 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303009 0.0722474 0.0653923 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1351539982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000040 0.002825 -0.002458 Rot= 1.000000 -0.000031 -0.000019 -0.000128 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2793 367. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19975454 A.U. after 10 cycles NFock= 10 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 0.000143631 0.000104937 -0.000025593 2 9 0.000091064 0.000123004 0.000034335 3 9 0.000150144 -0.000052742 -0.000086752 4 8 0.000200797 0.000335427 0.000012039 5 7 0.000406267 -0.000007241 0.000166571 6 7 -0.000042970 -0.000187717 0.000064198 7 7 0.000135108 0.000118833 -0.000062519 8 7 0.000158193 0.000112166 0.000064105 9 7 0.000003583 0.000047473 -0.000038598 10 6 -0.000302139 0.000073482 -0.000166992 11 6 -0.000195046 -0.000065828 0.000131320 12 6 -0.000010971 -0.000150007 -0.000190188 13 6 -0.000254949 0.000003591 -0.000083281 14 6 0.000202726 0.000098690 0.000093661 15 6 0.000004513 -0.000028159 0.000051218 16 6 -0.000437454 -0.000033409 -0.000049052 17 6 0.000020356 -0.000061025 -0.000082720 18 6 0.000088971 -0.000008361 0.000009476 19 6 0.000022960 -0.000107299 0.000106767 20 6 0.000087251 -0.000023390 -0.000024689 21 6 -0.000000879 -0.000005107 -0.000125302 22 6 0.000119231 -0.000049311 -0.000025657 23 6 -0.000053125 0.000066032 -0.000043507 24 6 0.000006353 -0.000019433 0.000110153 25 6 -0.000172489 0.000092010 0.000019479 26 6 -0.000077803 -0.000126951 -0.000074813 27 6 0.000048640 0.000033917 0.000058860 28 6 -0.000281779 0.000126902 0.000159754 29 6 0.000156698 -0.000072704 -0.000095381 30 6 -0.000031467 -0.000017093 0.000080413 31 6 -0.000039085 0.000076760 0.000000265 32 1 -0.000021020 -0.000010104 -0.000007968 33 1 0.000036679 0.000015632 -0.000041346 34 1 -0.000067159 -0.000381440 0.000094181 35 1 0.000035318 -0.000006653 0.000000138 36 1 -0.000028815 0.000018203 -0.000033833 37 1 -0.000006283 -0.000002770 -0.000007597 38 1 0.000018628 -0.000006038 -0.000013077 39 1 -0.000018559 0.000009304 0.000021646 40 1 -0.000000961 0.000003750 -0.000007521 41 1 0.000002086 -0.000004844 -0.000017512 42 1 -0.000021911 0.000008470 0.000021220 43 1 0.000002613 0.000000254 -0.000009722 44 1 -0.000019973 0.000106417 -0.000111484 45 1 -0.000049738 -0.000048631 0.000078066 46 1 0.000013086 -0.000026961 -0.000007561 47 1 -0.000012152 -0.000041555 0.000015368 48 1 -0.000008168 -0.000030481 0.000039430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437454 RMS 0.000108524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312610 RMS 0.000079592 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= -6.90D-05 DEPred=-7.41D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.6504D-01 3.1659D-01 Trust test= 9.31D-01 RLast= 1.06D-01 DXMaxT set to 1.65D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00524 0.00685 0.00853 Eigenvalues --- 0.01103 0.01166 0.01260 0.01504 0.01637 Eigenvalues --- 0.01693 0.01704 0.01747 0.01791 0.01847 Eigenvalues --- 0.01999 0.02069 0.02073 0.02131 0.02138 Eigenvalues --- 0.02171 0.02174 0.02174 0.02176 0.02204 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02263 0.02345 0.02466 Eigenvalues --- 0.02517 0.02542 0.02568 0.04177 0.04491 Eigenvalues --- 0.04891 0.05388 0.05423 0.05586 0.05611 Eigenvalues --- 0.05903 0.06557 0.07182 0.09600 0.12715 Eigenvalues --- 0.15644 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16039 0.16373 0.16625 Eigenvalues --- 0.17542 0.18729 0.19857 0.21904 0.22020 Eigenvalues --- 0.22353 0.22823 0.23184 0.23516 0.23710 Eigenvalues --- 0.23748 0.24263 0.24627 0.24831 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25102 Eigenvalues --- 0.25960 0.26407 0.27264 0.29034 0.29110 Eigenvalues --- 0.30465 0.30570 0.33271 0.33687 0.34420 Eigenvalues --- 0.34490 0.34540 0.34586 0.34674 0.35008 Eigenvalues --- 0.35335 0.35409 0.35415 0.35450 0.35488 Eigenvalues --- 0.35496 0.35666 0.35807 0.35841 0.35908 Eigenvalues --- 0.35974 0.39138 0.41023 0.41619 0.42337 Eigenvalues --- 0.42837 0.43014 0.44960 0.45369 0.45744 Eigenvalues --- 0.46624 0.46646 0.46829 0.46889 0.47474 Eigenvalues --- 0.47702 0.48013 0.48091 0.49022 0.51778 Eigenvalues --- 0.51975 0.53634 0.54146 0.56614 0.59078 Eigenvalues --- 0.62433 0.63566 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.53633150D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.63067 -0.48053 -0.25610 -0.63270 Iteration 1 RMS(Cart)= 0.01258499 RMS(Int)= 0.00005905 Iteration 2 RMS(Cart)= 0.00009075 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28814 -0.00020 -0.00003 -0.00177 -0.00180 3.28634 R2 3.24201 0.00001 -0.00005 -0.00006 -0.00011 3.24190 R3 2.56222 -0.00002 -0.00005 -0.00047 -0.00052 2.56170 R4 2.53614 0.00018 0.00012 0.00151 0.00162 2.53777 R5 2.64859 0.00016 0.00011 0.00132 0.00143 2.65001 R6 1.84353 0.00025 0.00005 0.00189 0.00193 1.84546 R7 2.55185 -0.00017 0.00006 -0.00071 -0.00064 2.55121 R8 2.54615 -0.00006 -0.00012 -0.00069 -0.00080 2.54535 R9 2.72893 -0.00002 0.00012 0.00106 0.00118 2.73011 R10 2.49717 0.00003 0.00001 0.00010 0.00011 2.49728 R11 2.56657 -0.00003 0.00002 0.00011 0.00013 2.56670 R12 2.49483 -0.00005 0.00016 0.00037 0.00053 2.49537 R13 2.46382 0.00009 0.00002 0.00075 0.00077 2.46459 R14 2.60506 -0.00010 0.00002 0.00005 0.00007 2.60513 R15 2.19731 -0.00004 0.00002 0.00010 0.00012 2.19743 R16 2.04403 -0.00002 0.00003 -0.00014 -0.00011 2.04392 R17 2.04301 0.00002 -0.00001 -0.00010 -0.00011 2.04290 R18 2.93806 -0.00021 -0.00001 -0.00080 -0.00081 2.93725 R19 2.06258 0.00011 -0.00004 0.00011 0.00008 2.06265 R20 2.06243 0.00009 -0.00002 -0.00011 -0.00013 2.06230 R21 2.96098 -0.00021 -0.00009 -0.00011 -0.00019 2.96078 R22 2.88178 -0.00004 0.00006 -0.00097 -0.00091 2.88087 R23 2.89944 0.00004 0.00000 0.00020 0.00020 2.89964 R24 2.84274 -0.00017 -0.00003 0.00024 0.00021 2.84294 R25 2.06690 -0.00003 -0.00004 -0.00024 -0.00028 2.06662 R26 2.06402 0.00002 0.00001 0.00009 0.00010 2.06412 R27 2.06574 0.00004 -0.00002 0.00010 0.00008 2.06582 R28 2.06506 -0.00005 0.00000 -0.00014 -0.00014 2.06492 R29 2.59219 0.00004 0.00001 -0.00007 -0.00005 2.59213 R30 2.04182 -0.00002 0.00001 -0.00006 -0.00004 2.04177 R31 2.77729 -0.00001 -0.00000 0.00015 0.00015 2.77744 R32 2.70158 0.00008 -0.00004 0.00009 0.00004 2.70162 R33 2.65076 -0.00008 0.00005 -0.00001 0.00005 2.65081 R34 2.64973 -0.00015 0.00006 -0.00018 -0.00012 2.64961 R35 2.61758 0.00007 -0.00000 0.00031 0.00031 2.61789 R36 2.05086 0.00000 -0.00002 -0.00013 -0.00014 2.05072 R37 2.65035 -0.00012 0.00005 -0.00027 -0.00023 2.65012 R38 2.04988 -0.00002 -0.00000 -0.00014 -0.00014 2.04973 R39 2.64842 -0.00007 0.00004 -0.00010 -0.00006 2.64835 R40 2.61945 0.00009 -0.00001 0.00036 0.00035 2.61980 R41 2.05004 -0.00003 0.00000 -0.00018 -0.00018 2.04986 R42 2.04886 0.00001 -0.00000 -0.00003 -0.00004 2.04882 R43 2.63773 -0.00005 0.00003 -0.00021 -0.00018 2.63755 R44 2.63905 0.00003 0.00001 0.00009 0.00010 2.63915 R45 2.62091 -0.00005 -0.00000 -0.00035 -0.00035 2.62056 R46 2.04614 -0.00000 -0.00000 0.00006 0.00005 2.04619 R47 2.62063 -0.00009 -0.00001 -0.00033 -0.00034 2.62030 R48 2.62904 0.00006 -0.00001 0.00027 0.00027 2.62930 R49 2.04884 -0.00002 0.00000 -0.00008 -0.00008 2.04876 R50 2.61831 -0.00002 0.00001 0.00006 0.00007 2.61838 R51 2.04940 0.00000 -0.00000 -0.00002 -0.00003 2.04937 A1 1.56345 -0.00006 0.00001 0.00016 0.00017 1.56362 A2 1.86089 0.00019 -0.00016 -0.00139 -0.00155 1.85934 A3 1.91288 0.00016 -0.00007 0.00166 0.00160 1.91448 A4 2.10464 0.00012 0.00017 0.00113 0.00129 2.10593 A5 2.26494 -0.00028 -0.00009 -0.00266 -0.00275 2.26218 A6 1.78671 -0.00023 0.00020 -0.00251 -0.00231 1.78440 A7 1.78493 -0.00018 0.00013 -0.00214 -0.00200 1.78293 A8 1.96193 -0.00002 -0.00008 0.00045 0.00037 1.96230 A9 2.01149 0.00023 -0.00023 0.00270 0.00247 2.01397 A10 2.12125 -0.00012 0.00011 -0.00154 -0.00143 2.11983 A11 2.15041 -0.00010 0.00012 -0.00116 -0.00104 2.14937 A12 1.92875 0.00002 -0.00003 0.00028 0.00025 1.92900 A13 2.14570 0.00004 -0.00003 0.00051 0.00047 2.14617 A14 2.20869 -0.00006 0.00007 -0.00080 -0.00074 2.20796 A15 1.96856 0.00014 -0.00007 0.00150 0.00143 1.96999 A16 1.90397 -0.00010 -0.00010 -0.00215 -0.00224 1.90173 A17 1.85386 0.00000 0.00016 0.00016 0.00032 1.85418 A18 1.92662 -0.00002 0.00003 0.00091 0.00094 1.92757 A19 1.91256 -0.00007 0.00005 -0.00095 -0.00090 1.91166 A20 1.89574 0.00004 -0.00006 0.00047 0.00040 1.89614 A21 1.92069 0.00011 -0.00006 -0.00092 -0.00098 1.91971 A22 1.92502 -0.00006 -0.00021 0.00188 0.00167 1.92669 A23 1.86941 -0.00005 0.00018 -0.00049 -0.00031 1.86910 A24 1.90905 -0.00017 -0.00008 -0.00073 -0.00081 1.90824 A25 1.91361 -0.00007 -0.00001 0.00023 0.00022 1.91384 A26 1.92581 0.00025 0.00018 0.00003 0.00021 1.92602 A27 1.94469 0.00018 0.00001 0.00128 0.00130 1.94598 A28 1.92963 -0.00023 -0.00028 0.00082 0.00054 1.93017 A29 1.88461 0.00002 0.00014 -0.00062 -0.00047 1.88414 A30 1.91220 -0.00000 0.00001 -0.00075 -0.00074 1.91145 A31 1.90275 -0.00002 0.00003 -0.00046 -0.00043 1.90232 A32 1.88874 0.00005 0.00010 -0.00034 -0.00024 1.88850 A33 1.92226 0.00002 0.00008 0.00088 0.00096 1.92322 A34 1.92808 0.00001 -0.00008 -0.00033 -0.00042 1.92766 A35 1.93037 0.00002 0.00003 -0.00004 -0.00002 1.93035 A36 1.89758 -0.00002 -0.00003 -0.00044 -0.00046 1.89712 A37 1.89478 -0.00002 0.00005 0.00015 0.00020 1.89498 A38 1.88992 -0.00001 -0.00003 -0.00024 -0.00028 1.88964 A39 1.98112 0.00009 0.00005 -0.00012 -0.00007 1.98105 A40 2.13726 0.00018 0.00012 0.00160 0.00170 2.13896 A41 2.16448 -0.00027 -0.00013 -0.00153 -0.00167 2.16281 A42 1.92810 0.00007 -0.00002 0.00046 0.00044 1.92854 A43 2.10809 -0.00008 -0.00003 -0.00095 -0.00099 2.10710 A44 2.24665 0.00001 0.00006 0.00055 0.00061 2.24726 A45 1.99009 -0.00007 0.00005 -0.00097 -0.00092 1.98917 A46 2.08830 -0.00000 -0.00002 0.00060 0.00058 2.08888 A47 2.20468 0.00007 -0.00003 0.00037 0.00034 2.20502 A48 2.11619 0.00002 -0.00004 -0.00035 -0.00039 2.11580 A49 2.09298 0.00002 -0.00001 0.00046 0.00044 2.09343 A50 2.07401 -0.00003 0.00005 -0.00010 -0.00005 2.07395 A51 2.10906 0.00003 -0.00003 0.00010 0.00007 2.10913 A52 2.09750 -0.00002 0.00006 0.00016 0.00022 2.09772 A53 2.07644 -0.00001 -0.00003 -0.00026 -0.00029 2.07616 A54 2.09135 0.00002 -0.00005 -0.00020 -0.00025 2.09109 A55 2.10071 0.00001 -0.00005 -0.00024 -0.00029 2.10042 A56 2.09108 -0.00003 0.00011 0.00044 0.00055 2.09163 A57 2.09437 0.00002 -0.00004 -0.00010 -0.00014 2.09424 A58 2.09716 0.00004 -0.00006 -0.00024 -0.00030 2.09686 A59 2.09164 -0.00006 0.00011 0.00033 0.00044 2.09208 A60 2.09174 0.00004 -0.00008 -0.00029 -0.00036 2.09138 A61 2.09127 -0.00003 0.00010 0.00045 0.00056 2.09183 A62 2.10017 -0.00001 -0.00003 -0.00017 -0.00019 2.09998 A63 2.10851 0.00001 0.00000 0.00016 0.00017 2.10868 A64 2.08140 -0.00001 0.00007 0.00060 0.00067 2.08207 A65 2.09325 0.00000 -0.00007 -0.00077 -0.00083 2.09242 A66 2.09919 -0.00007 0.00007 -0.00049 -0.00043 2.09877 A67 2.14154 0.00005 -0.00001 0.00030 0.00028 2.14183 A68 2.04235 0.00002 -0.00005 0.00016 0.00011 2.04247 A69 2.09543 -0.00002 0.00000 -0.00036 -0.00035 2.09508 A70 2.08539 0.00003 0.00006 0.00065 0.00070 2.08609 A71 2.10236 -0.00001 -0.00005 -0.00029 -0.00035 2.10202 A72 2.07175 -0.00005 -0.00004 -0.00070 -0.00075 2.07100 A73 2.07612 -0.00002 0.00001 -0.00004 -0.00003 2.07609 A74 2.13532 0.00006 0.00004 0.00074 0.00078 2.13610 A75 2.06352 -0.00004 -0.00003 -0.00053 -0.00057 2.06296 A76 2.09854 0.00005 0.00007 0.00098 0.00105 2.09959 A77 2.12112 -0.00000 -0.00003 -0.00045 -0.00048 2.12064 A78 2.08216 0.00001 0.00001 0.00013 0.00013 2.08229 A79 2.12062 -0.00001 -0.00004 -0.00051 -0.00056 2.12006 A80 2.08041 0.00000 0.00004 0.00038 0.00042 2.08083 A81 2.08407 0.00002 -0.00003 -0.00011 -0.00014 2.08393 A82 2.05153 0.00001 -0.00000 0.00025 0.00024 2.05177 A83 2.14759 -0.00003 0.00004 -0.00014 -0.00011 2.14748 A84 3.13968 0.00005 0.00017 0.00226 0.00242 3.14211 A85 3.14465 -0.00007 -0.00021 -0.00157 -0.00179 3.14286 D1 0.00157 -0.00008 -0.00012 -0.00161 -0.00172 -0.00015 D2 3.11699 -0.00002 0.00020 -0.00359 -0.00341 3.11358 D3 0.00602 0.00006 0.00008 0.00196 0.00204 0.00806 D4 -3.10975 0.00002 -0.00004 -0.00023 -0.00026 -3.11001 D5 1.22254 0.00013 0.00106 0.02077 0.02184 1.24438 D6 -0.88527 0.00031 0.00134 0.02106 0.02240 -0.86286 D7 -2.98152 0.00007 0.00113 0.02025 0.02138 -2.96014 D8 0.00320 0.00002 0.00000 -0.00008 -0.00008 0.00312 D9 3.10773 0.00003 -0.00000 0.00331 0.00333 3.11106 D10 -0.00495 -0.00001 0.00004 0.00009 0.00013 -0.00482 D11 -3.13690 -0.00001 0.00011 0.00160 0.00171 -3.13520 D12 -3.10504 -0.00003 0.00002 -0.00383 -0.00380 -3.10884 D13 0.04620 -0.00004 0.00008 -0.00232 -0.00223 0.04397 D14 -1.58775 0.00002 0.00012 0.00534 0.00546 -1.58229 D15 2.54793 0.00002 0.00020 0.00470 0.00491 2.55284 D16 0.50758 0.00001 0.00024 0.00515 0.00539 0.51297 D17 1.50841 0.00005 0.00014 0.00963 0.00976 1.51818 D18 -0.63909 0.00005 0.00022 0.00899 0.00921 -0.62988 D19 -2.67944 0.00004 0.00025 0.00944 0.00969 -2.66975 D20 -0.00054 -0.00002 -0.00004 0.00005 0.00001 -0.00053 D21 3.13308 0.00000 0.00000 0.00043 0.00043 3.13351 D22 -0.00230 0.00002 0.00007 0.00001 0.00007 -0.00223 D23 -3.13577 -0.00001 0.00002 -0.00038 -0.00035 -3.13613 D24 0.00425 -0.00001 -0.00006 -0.00006 -0.00013 0.00412 D25 3.13577 -0.00000 -0.00013 -0.00163 -0.00176 3.13401 D26 -0.00876 0.00007 0.00012 0.00078 0.00090 -0.00786 D27 -3.12371 -0.00000 -0.00019 0.00275 0.00255 -3.12116 D28 0.01371 -0.00002 -0.00005 0.00078 0.00072 0.01444 D29 3.13958 -0.00002 -0.00000 0.00058 0.00058 3.14016 D30 0.89920 0.00005 0.00166 -0.00747 -0.00581 0.89339 D31 3.01659 -0.00007 0.00131 -0.00619 -0.00488 3.01171 D32 -1.15269 0.00008 0.00148 -0.00647 -0.00499 -1.15768 D33 3.03403 0.00001 0.00151 -0.00853 -0.00702 3.02701 D34 -1.13176 -0.00011 0.00116 -0.00725 -0.00609 -1.13785 D35 0.98214 0.00004 0.00133 -0.00752 -0.00620 0.97594 D36 -1.16202 0.00000 0.00148 -0.00798 -0.00651 -1.16853 D37 0.95537 -0.00012 0.00113 -0.00670 -0.00558 0.94979 D38 3.06927 0.00004 0.00130 -0.00698 -0.00568 3.06359 D39 -1.04937 0.00008 -0.00095 0.00403 0.00308 -1.04629 D40 1.08154 0.00004 -0.00114 0.00454 0.00340 1.08494 D41 -3.13844 -0.00002 -0.00109 0.00422 0.00314 -3.13531 D42 3.11905 0.00009 -0.00069 0.00445 0.00376 3.12282 D43 -1.03322 0.00005 -0.00088 0.00495 0.00408 -1.02914 D44 1.02998 -0.00000 -0.00083 0.00464 0.00381 1.03380 D45 1.01257 0.00013 -0.00074 0.00461 0.00387 1.01643 D46 -3.13971 0.00010 -0.00093 0.00511 0.00419 -3.13552 D47 -1.07651 0.00004 -0.00088 0.00480 0.00392 -1.07259 D48 -0.02395 0.00006 0.00113 0.01502 0.01615 -0.00780 D49 3.13272 0.00013 0.00117 0.01762 0.01879 -3.13167 D50 2.05972 0.00012 0.00116 0.01376 0.01492 2.07464 D51 -1.06679 0.00019 0.00120 0.01636 0.01756 -1.04923 D52 -2.11971 0.00002 0.00117 0.01302 0.01419 -2.10551 D53 1.03697 0.00009 0.00121 0.01562 0.01683 1.05380 D54 1.00519 -0.00010 0.00002 0.00036 0.00038 1.00557 D55 3.10170 -0.00011 -0.00002 0.00017 0.00016 3.10185 D56 -1.08930 -0.00010 -0.00010 -0.00037 -0.00047 -1.08977 D57 -1.13576 0.00007 0.00037 -0.00103 -0.00066 -1.13642 D58 0.96075 0.00006 0.00033 -0.00122 -0.00088 0.95986 D59 3.05294 0.00006 0.00025 -0.00176 -0.00151 3.05142 D60 3.08348 0.00003 0.00022 0.00009 0.00031 3.08380 D61 -1.10319 0.00001 0.00019 -0.00010 0.00009 -1.10310 D62 0.98900 0.00002 0.00011 -0.00065 -0.00054 0.98846 D63 2.36692 -0.00006 0.00057 0.00171 0.00228 2.36920 D64 -0.80362 0.00002 0.00091 -0.00046 0.00045 -0.80317 D65 -1.76640 0.00002 0.00040 0.00337 0.00377 -1.76263 D66 1.34624 0.00009 0.00074 0.00120 0.00194 1.34818 D67 0.30624 0.00002 0.00050 0.00219 0.00269 0.30893 D68 -2.86431 0.00009 0.00084 0.00002 0.00086 -2.86345 D69 -0.01225 -0.00004 -0.00004 -0.00197 -0.00200 -0.01425 D70 -3.13689 -0.00004 -0.00009 -0.00175 -0.00185 -3.13873 D71 3.10090 0.00001 0.00009 0.00041 0.00050 3.10141 D72 -0.02373 0.00001 0.00003 0.00063 0.00066 -0.02307 D73 2.85897 0.00002 0.00005 0.00234 0.00238 2.86135 D74 -0.28524 0.00002 0.00009 0.00262 0.00270 -0.28254 D75 -0.30044 0.00002 0.00011 0.00210 0.00220 -0.29824 D76 2.83853 0.00002 0.00015 0.00238 0.00253 2.84106 D77 3.12700 0.00001 0.00005 0.00085 0.00091 3.12790 D78 -0.03515 0.00000 0.00013 0.00120 0.00133 -0.03383 D79 -0.01200 0.00000 0.00001 0.00057 0.00059 -0.01142 D80 3.10903 0.00000 0.00009 0.00092 0.00101 3.11004 D81 -3.13022 -0.00000 -0.00006 -0.00075 -0.00081 -3.13104 D82 0.00373 -0.00000 -0.00008 -0.00093 -0.00101 0.00272 D83 0.00881 -0.00000 -0.00002 -0.00048 -0.00050 0.00831 D84 -3.14042 0.00000 -0.00004 -0.00066 -0.00070 -3.14112 D85 0.00659 -0.00000 0.00001 -0.00020 -0.00019 0.00641 D86 3.13816 -0.00000 0.00004 -0.00012 -0.00009 3.13807 D87 -3.11469 -0.00000 -0.00007 -0.00054 -0.00061 -3.11529 D88 0.01688 -0.00000 -0.00004 -0.00047 -0.00051 0.01637 D89 3.14057 0.00000 -0.00002 -0.00042 -0.00043 3.14014 D90 0.00215 0.00000 -0.00002 -0.00028 -0.00031 0.00184 D91 0.00895 0.00000 -0.00004 -0.00048 -0.00052 0.00843 D92 -3.12947 0.00000 -0.00005 -0.00035 -0.00040 -3.12987 D93 3.13948 0.00000 0.00001 0.00051 0.00052 3.13999 D94 0.00101 -0.00000 0.00004 0.00047 0.00052 0.00152 D95 -0.00529 0.00000 0.00002 0.00038 0.00039 -0.00490 D96 3.13942 -0.00000 0.00005 0.00034 0.00039 3.13982 D97 -0.00027 0.00000 0.00001 0.00001 0.00001 -0.00026 D98 -3.13417 -0.00000 0.00003 0.00018 0.00021 -3.13396 D99 3.13819 0.00000 -0.00003 0.00004 0.00002 3.13820 D100 0.00429 -0.00000 -0.00001 0.00022 0.00021 0.00449 D101 -3.12686 0.00001 -0.00002 0.00074 0.00071 -3.12615 D102 0.01088 0.00004 0.00015 0.00218 0.00233 0.01320 D103 0.00048 -0.00005 -0.00006 -0.00172 -0.00178 -0.00130 D104 3.13822 -0.00003 0.00012 -0.00028 -0.00016 3.13806 D105 -0.01327 0.00006 0.00014 0.00185 0.00198 -0.01129 D106 3.12628 -0.00002 0.00002 -0.00051 -0.00050 3.12579 D107 -3.14025 0.00013 0.00017 0.00438 0.00455 -3.13569 D108 -0.00069 0.00005 0.00005 0.00202 0.00207 0.00138 D109 -3.14157 0.00002 0.00001 0.00054 0.00055 -3.14101 D110 -0.00002 0.00002 0.00003 0.00022 0.00025 0.00023 D111 0.00392 -0.00000 -0.00018 -0.00091 -0.00108 0.00284 D112 -3.13772 -0.00001 -0.00015 -0.00123 -0.00138 -3.13910 D113 3.14127 0.00002 0.00004 0.00077 0.00081 -3.14111 D114 -0.00075 -0.00001 0.00003 -0.00022 -0.00019 -0.00094 D115 -0.00027 0.00002 0.00001 0.00109 0.00111 0.00083 D116 3.14089 -0.00001 0.00000 0.00011 0.00011 3.14100 D117 0.00009 -0.00003 -0.00003 -0.00082 -0.00085 -0.00077 D118 -3.14023 -0.00004 -0.00006 -0.00167 -0.00173 3.14122 D119 -3.14108 0.00000 -0.00002 0.00017 0.00016 -3.14092 D120 0.00179 -0.00001 -0.00005 -0.00068 -0.00072 0.00107 D121 3.14000 -0.00009 -0.00013 -0.00307 -0.00319 3.13681 D122 0.00041 -0.00001 -0.00000 -0.00075 -0.00075 -0.00035 D123 -0.00284 -0.00007 -0.00010 -0.00224 -0.00233 -0.00517 D124 3.14075 0.00001 0.00003 0.00008 0.00011 3.14086 Item Value Threshold Converged? Maximum Force 0.000313 0.000002 NO RMS Force 0.000080 0.000001 NO Maximum Displacement 0.063761 0.000006 NO RMS Displacement 0.012590 0.000004 NO Predicted change in Energy=-1.729472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966493 7.956294 6.680102 2 9 0 -2.008312 10.827369 2.801462 3 9 0 2.352350 9.371662 -0.075184 4 8 0 1.087579 8.432965 4.446736 5 7 0 1.119179 11.191693 5.105088 6 7 0 2.096330 10.914525 5.994450 7 7 0 2.735814 12.584995 4.604803 8 7 0 -0.482692 7.382815 6.489521 9 7 0 3.766191 4.231887 11.994704 10 6 0 3.039012 11.775075 5.652141 11 6 0 1.518770 12.183709 4.286260 12 6 0 -0.111154 10.434417 5.102501 13 6 0 -0.055710 9.195000 4.166176 14 6 0 -1.348908 8.333869 4.368388 15 6 0 -1.357994 7.107827 3.445784 16 6 0 -1.468300 7.886651 5.799829 17 6 0 -2.184997 7.262746 8.040737 18 6 0 -0.861053 7.030304 7.767429 19 6 0 2.982763 4.710256 11.280858 20 6 0 0.127361 6.443644 8.683432 21 6 0 -0.109195 6.379748 10.064611 22 6 0 0.820963 5.810501 10.918947 23 6 0 2.019379 5.296942 10.402477 24 6 0 2.271355 5.363911 9.025494 25 6 0 1.331778 5.932494 8.179420 26 6 0 0.055398 9.652352 2.716154 27 6 0 1.166510 9.296861 1.949912 28 6 0 1.271865 9.730606 0.636973 29 6 0 0.303129 10.519419 0.035319 30 6 0 -0.809496 10.882593 0.787697 31 6 0 -0.912516 10.448035 2.099339 32 1 0 3.979332 11.823514 6.184399 33 1 0 0.897529 12.579578 3.495043 34 1 0 0.932340 8.007164 5.311775 35 1 0 -2.212541 8.962380 4.133674 36 1 0 -2.737156 7.047236 8.944102 37 1 0 -1.020791 6.795050 10.481937 38 1 0 0.631158 5.768302 11.986049 39 1 0 3.199129 4.968093 8.626466 40 1 0 1.522606 5.978398 7.113142 41 1 0 1.943335 8.683499 2.388980 42 1 0 0.420357 10.839941 -0.993721 43 1 0 -1.598732 11.498264 0.370382 44 1 0 -0.932479 11.093184 4.814672 45 1 0 -0.270393 10.107487 6.131452 46 1 0 -0.470994 6.495669 3.623491 47 1 0 -2.246844 6.498438 3.629208 48 1 0 -1.364118 7.415650 2.397346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919861 0.000000 3 F 8.713624 5.423056 0.000000 4 O 4.653025 4.245543 4.788377 0.000000 5 N 5.444373 3.901362 5.627472 2.836372 0.000000 6 N 5.903680 5.201044 6.267889 3.093726 1.350042 7 N 7.632042 5.371036 5.689888 4.470014 2.192050 8 N 2.556260 5.272025 7.422151 2.782362 4.357775 9 N 9.351216 12.702794 13.194636 9.044105 10.144575 10 C 7.190681 5.873670 6.249012 4.053491 2.079750 11 C 6.612042 4.060122 5.255916 3.778857 1.346939 12 C 4.096691 3.008056 5.831528 2.423386 1.444713 13 C 4.040653 2.887858 4.880480 1.402327 2.499741 14 C 2.846606 3.017882 5.875513 2.439759 3.847251 15 C 3.710523 3.830543 5.593640 2.956133 5.056445 16 C 1.739056 4.234340 7.163685 2.943099 4.254529 17 C 1.715539 6.339382 9.534318 4.999601 5.913734 18 C 2.544133 6.355685 8.792866 4.097759 5.322269 19 C 8.191298 11.585769 12.291696 8.009713 9.144513 20 C 3.984140 7.640400 9.499327 4.777971 6.027622 21 C 4.701548 8.725899 10.854777 6.099876 7.018589 22 C 6.075941 9.953257 11.657526 6.988413 7.927618 23 C 6.766620 10.226600 11.247025 6.795126 7.976264 24 C 6.297330 9.322204 9.944393 5.637858 7.117594 25 C 4.981853 8.002402 9.000440 4.499435 6.095564 26 C 5.265105 2.376308 3.625788 2.355253 3.034503 27 C 6.422891 3.625891 2.347941 2.643232 3.680729 28 C 7.591527 4.080130 1.342928 4.028912 4.703418 29 C 7.836657 3.617891 2.351354 4.942596 5.178846 30 C 6.923605 2.344239 3.608981 4.794595 4.738691 31 C 5.604551 1.355595 4.067736 3.683906 3.703422 32 H 7.965274 6.948988 6.916720 4.783046 3.121631 33 H 6.815426 3.463409 5.015351 4.258666 2.137193 34 H 4.132288 4.785672 5.735644 0.976574 3.196695 35 H 2.839885 2.301018 6.222558 3.356945 4.124784 36 H 2.450444 7.249321 10.613837 6.064251 6.840020 37 H 4.425855 8.730664 11.378480 6.599366 7.267768 38 H 6.773734 10.812844 12.705118 8.009368 8.774905 39 H 7.122680 9.766229 9.789135 5.825300 7.447113 40 H 4.924592 7.387184 7.992167 3.650187 5.601204 41 H 6.561172 4.514624 2.590939 2.242643 3.787812 42 H 8.869822 4.505774 2.594639 5.986426 6.148784 43 H 7.364027 2.554996 4.509104 5.764459 5.467949 44 H 4.178172 2.298062 6.137135 3.360472 2.074451 45 H 3.492507 3.824582 6.778093 2.736125 2.039569 46 H 4.207590 4.669336 5.470174 2.619160 5.174594 47 H 3.457050 4.413808 6.567383 3.940701 5.961122 48 H 4.604552 3.495443 4.873553 3.353468 5.268504 6 7 8 9 10 6 N 0.000000 7 N 2.265068 0.000000 8 N 4.401071 6.401065 0.000000 9 N 9.135050 11.200301 7.634684 0.000000 10 C 1.321504 1.358240 5.691709 9.882135 0.000000 11 C 2.205066 1.320491 5.648787 11.300552 2.084166 12 C 2.428799 3.602488 3.372557 10.050256 3.467422 13 C 3.306151 4.413283 2.977291 10.026230 4.294437 14 C 4.601470 5.900248 2.480734 10.057395 5.722217 15 C 5.737508 6.935558 3.179010 10.373637 6.781215 16 C 4.681077 6.416938 1.304204 8.895711 5.954621 17 C 5.987700 8.021619 2.306194 7.761224 7.304573 18 C 5.193914 7.334457 1.378575 6.863846 6.495984 19 C 8.199075 10.326772 6.489134 1.162830 9.033122 20 C 5.576400 7.820194 2.463220 5.394208 6.789005 21 C 6.480336 8.741206 3.731878 4.832927 7.647918 22 C 7.206129 9.456683 4.877653 3.510505 8.260456 23 C 7.140998 9.340344 5.091409 2.592467 8.097626 24 C 6.326703 8.479522 4.253458 3.511727 7.285042 25 C 5.493566 7.681470 2.872541 4.834752 6.590716 26 C 4.062722 4.399094 4.436061 11.368506 4.693392 27 C 4.454177 4.508103 5.195333 11.546002 4.832630 28 C 5.548330 5.102387 6.545450 12.862956 5.696891 29 C 6.235618 5.573576 7.218901 13.948217 6.372631 30 C 5.962812 5.480666 6.698212 13.811800 6.266606 31 C 4.943952 4.914699 5.371594 12.587655 5.477044 32 H 2.099532 2.149724 6.302584 9.562315 1.081594 33 H 3.233661 2.147298 6.154531 12.253873 3.144240 34 H 3.205256 4.970802 1.944020 8.181991 4.330251 35 H 5.083279 6.150734 3.322261 10.950735 6.147830 36 H 6.857037 8.913456 3.349655 7.715302 8.158038 37 H 6.842810 9.065112 4.071167 5.636796 8.038008 38 H 8.033031 10.265460 5.836020 3.491286 9.055246 39 H 6.595735 8.625870 4.894203 3.494079 7.430158 40 H 5.093720 7.170131 2.526363 5.649215 6.167291 41 H 4.242677 4.556267 4.938808 10.742886 4.626724 42 H 7.186723 6.304762 8.292535 14.951929 7.204118 43 H 6.754582 6.156265 7.458306 14.720988 7.034364 44 H 3.255377 3.965593 4.095640 10.986708 4.115711 45 H 2.504288 4.184016 2.756287 9.230082 3.736677 46 H 5.633728 6.951726 3.000216 9.651718 6.656402 47 H 6.630185 7.926213 3.475018 10.548714 7.737922 48 H 6.095571 6.957330 4.186155 11.338682 6.998988 11 12 13 14 15 11 C 0.000000 12 C 2.526445 0.000000 13 C 3.380205 1.554327 0.000000 14 C 4.801207 2.546224 1.566779 0.000000 15 C 5.894637 3.919888 2.563435 1.534425 0.000000 16 C 5.447768 2.969717 2.525076 1.504420 2.481987 17 C 7.213173 4.795160 4.824904 3.915674 4.671352 18 C 6.658804 4.387730 4.278260 3.672977 4.350813 19 C 10.340221 8.972761 8.942256 8.926152 9.272480 20 C 7.363388 5.367143 5.292360 4.936793 5.484557 21 C 8.350184 6.408032 6.536057 6.148368 6.774841 22 C 9.224817 7.488690 7.604164 7.347486 7.891709 23 C 9.224222 7.682614 7.641485 7.548411 7.942388 24 C 8.338846 6.839317 6.611009 6.604210 6.880884 25 C 7.366773 5.640638 5.354923 5.241817 5.569882 26 C 3.318804 2.516748 1.524493 2.537784 3.000774 27 C 3.730483 3.586820 2.532986 3.619904 3.660958 28 C 4.404086 4.727476 3.808491 4.768940 4.656667 29 C 4.724209 5.084800 4.352796 5.126533 5.101917 30 C 4.399281 4.393868 3.851010 4.428127 4.649208 31 C 3.702207 3.108271 2.564377 3.131888 3.628823 32 H 3.128423 4.453332 5.221482 6.623115 7.630514 33 H 1.081054 2.864102 3.579728 4.882136 5.918603 34 H 4.340404 2.650327 1.923433 2.490142 3.088099 35 H 4.931828 2.742507 2.169583 1.093608 2.154718 36 H 8.135831 5.755587 5.884864 4.951749 5.668974 37 H 8.594965 6.558259 6.824953 6.312773 7.051169 38 H 10.061413 8.349065 8.565306 8.278378 8.870579 39 H 8.586390 7.297739 6.953769 7.081265 7.223939 40 H 6.818883 5.154411 4.639205 4.618172 4.798226 41 H 4.003923 3.827511 2.723277 3.857352 3.807669 42 H 5.557915 6.132771 5.436635 6.177613 6.066334 43 H 5.052005 5.073224 4.700424 5.104886 5.365817 44 H 2.734426 1.091510 2.189149 2.826022 4.235326 45 H 3.304018 1.091320 2.177391 2.723473 4.170569 46 H 6.062361 4.222640 2.784484 2.169005 1.092284 47 H 6.850830 4.714201 3.515800 2.172898 1.093186 48 H 5.883317 4.242727 2.829625 2.174481 1.092710 16 17 18 19 20 16 C 0.000000 17 C 2.434047 0.000000 18 C 2.230141 1.371698 0.000000 19 C 7.742295 6.612059 5.701029 0.000000 20 C 3.597717 2.535938 1.469760 4.231380 0.000000 21 C 4.722954 3.030627 2.503110 3.718422 1.402746 22 C 5.979673 4.407822 3.774806 2.452529 2.424764 23 C 6.328891 5.207588 4.271406 1.429637 2.801744 24 C 5.545642 4.943115 3.764515 2.453576 2.424776 25 C 4.161925 3.762514 2.486651 3.720018 1.402114 26 C 3.866316 6.251462 5.764581 10.312513 6.775647 27 C 4.873681 7.243506 6.564434 10.554727 7.386539 28 C 6.128927 8.535570 7.917347 11.892156 8.766956 29 C 6.580197 8.993521 8.562405 12.937889 9.562045 30 C 5.876321 8.222037 7.972418 12.750898 9.106294 31 C 4.534667 6.860430 6.618971 11.506329 7.776039 32 H 6.732270 7.889585 6.993580 8.807127 7.072895 33 H 5.738706 7.644214 7.220826 11.264694 8.072312 34 H 2.452710 4.209416 3.193861 7.120659 3.802717 35 H 2.118291 4.260828 4.331698 9.805813 5.702584 36 H 3.493003 1.080459 2.214635 6.606011 2.939002 37 H 4.828457 2.744735 2.729361 4.584003 2.162489 38 H 6.867637 5.072432 4.649311 2.673350 3.408398 39 H 6.188114 5.881949 4.634192 2.675647 3.408263 40 H 3.783086 4.031911 2.686341 4.594573 2.151505 41 H 4.889591 7.141711 6.286920 9.794517 6.923499 42 H 7.644688 10.060101 9.639144 13.957229 10.632994 43 H 6.522242 8.781667 8.673127 13.642053 9.881061 44 H 3.396982 5.162224 5.023033 9.893556 6.140748 45 H 2.545007 3.924746 3.534735 8.138151 4.482695 46 H 2.768735 4.799820 4.196451 8.587864 5.095462 47 H 2.691628 4.477676 4.396381 9.438968 5.584356 48 H 3.436507 5.704830 5.407343 10.253356 6.533313 21 22 23 24 25 21 C 0.000000 22 C 1.385325 0.000000 23 C 2.411939 1.402385 0.000000 24 C 2.789034 2.426571 1.401449 0.000000 25 C 2.414619 2.789413 2.412199 1.386338 0.000000 26 C 8.045921 9.090199 9.050214 7.944115 6.731550 27 C 8.716955 9.629002 9.390025 8.170228 7.081881 28 C 10.100294 11.013152 10.750870 9.509694 8.444984 29 C 10.857882 11.869938 11.734468 10.548764 9.403424 30 C 10.335723 11.446691 11.473710 10.383101 9.150197 31 C 8.980081 10.114206 10.201562 9.162804 7.899010 32 H 7.836242 8.279345 8.014345 7.260542 6.759716 33 H 9.089038 10.046921 10.099899 9.194516 8.143444 34 H 5.130568 6.023131 5.868748 4.750942 3.561909 35 H 6.802210 8.073191 8.404907 7.548788 6.173367 36 H 2.933813 4.253203 5.273994 5.284448 4.287612 37 H 1.085193 2.133629 3.390173 3.873966 3.402965 38 H 2.148002 1.084672 2.158017 3.408616 3.874048 39 H 3.873763 3.408928 2.157352 1.084740 2.148702 40 H 3.396326 3.873583 3.395716 2.143667 1.084191 41 H 8.272573 9.070511 8.700039 7.427690 6.439815 42 H 11.935680 12.937055 12.773215 11.567098 10.443191 43 H 11.063272 12.226111 12.336533 11.292423 10.027300 44 H 7.103248 8.260960 8.575164 7.798727 6.563620 45 H 5.421417 6.524971 6.828327 6.110440 4.918505 46 H 6.452315 7.440584 7.320762 6.163034 4.931900 47 H 6.782186 7.938828 8.094530 7.128897 5.816464 48 H 7.838041 8.942526 8.945339 7.833175 6.549808 26 27 28 29 30 26 C 0.000000 27 C 1.395733 0.000000 28 C 2.410168 1.386739 0.000000 29 C 2.828437 2.430174 1.386602 0.000000 30 C 2.445502 2.787452 2.383664 1.391367 0.000000 31 C 1.396578 2.381151 2.724838 2.396470 1.385589 32 H 5.669208 5.676867 6.518019 7.281917 7.276166 33 H 3.143963 3.638133 4.052817 4.070290 3.622625 34 H 3.195766 3.608362 4.993927 5.877782 5.636432 35 H 2.762059 4.037162 4.995816 5.054650 4.105036 36 H 7.305637 8.319742 9.606306 10.033235 9.216983 37 H 8.344444 9.156352 10.526019 11.169401 10.522877 38 H 10.067189 10.651824 12.037935 12.864706 12.394940 39 H 8.170503 8.212560 9.498835 10.630703 10.606445 40 H 5.914739 6.148003 7.488839 8.497269 8.336731 41 H 2.147097 1.082798 2.148682 3.405965 3.870168 42 H 3.912382 3.406291 2.148221 1.084158 2.165134 43 H 3.412650 3.871389 3.381718 2.165059 1.084480 44 H 2.730509 3.979872 4.916190 4.969724 4.034353 45 H 3.460859 4.495228 5.719257 6.136893 5.426522 46 H 3.326409 3.650885 4.735152 5.446541 5.234636 47 H 4.010132 4.722519 5.637526 5.965458 5.418576 48 H 2.668239 3.184843 3.925091 4.241729 3.862417 31 32 33 34 35 31 C 0.000000 32 H 6.519956 0.000000 33 H 3.125336 4.159540 0.000000 34 H 4.436338 4.960862 4.920233 0.000000 35 H 2.834741 7.122559 4.812952 3.491509 0.000000 36 H 7.857833 8.691375 8.573797 5.251710 5.204153 37 H 9.144615 8.291894 9.271322 5.658137 6.813077 38 H 11.046713 9.029673 10.888600 7.046215 8.941395 39 H 9.462493 7.319098 9.463803 5.036016 8.088614 40 H 7.144627 6.408077 7.553604 2.776550 5.633178 41 H 3.369476 5.330120 4.182884 3.165797 4.515865 42 H 3.390746 8.072120 4.837668 6.931524 6.061977 43 H 2.136156 8.063707 4.142954 6.558313 4.579283 44 H 2.790994 5.151254 2.701800 3.639805 2.577332 45 H 4.097100 4.583417 3.798148 2.555346 3.012362 46 H 4.259012 7.399296 6.237251 2.665383 3.062341 47 H 4.440749 8.581998 6.847288 3.900576 2.515287 48 H 3.080278 7.894522 5.743356 3.757327 2.475284 36 37 38 39 40 36 H 0.000000 37 H 2.318285 0.000000 38 H 4.715363 2.458760 0.000000 39 H 6.297874 4.958656 4.303673 0.000000 40 H 4.758193 4.299369 4.958229 2.474186 0.000000 41 H 8.219123 8.823165 10.115528 7.368004 5.460063 42 H 11.095712 12.252705 13.937015 11.608108 9.516868 43 H 9.727092 11.166816 13.142624 11.568298 9.256159 44 H 6.056298 7.113342 9.067964 8.313645 6.121392 45 H 4.833327 5.519244 7.342862 6.684014 4.607379 46 H 5.809356 6.886958 8.466178 6.390075 4.052120 47 H 5.365602 6.967860 8.868640 7.548057 5.159166 48 H 6.699327 8.115641 9.931672 8.100352 5.712933 41 42 43 44 45 41 H 0.000000 42 H 4.290964 0.000000 43 H 4.954178 2.524061 0.000000 44 H 4.467759 5.969232 4.512172 0.000000 45 H 4.575416 7.195951 6.073604 1.773095 0.000000 46 H 3.484193 6.402019 6.072929 4.771689 4.401742 47 H 4.885720 6.879977 6.003187 4.923877 4.815892 48 H 3.542140 5.139013 4.564138 4.421994 4.731360 46 47 48 46 H 0.000000 47 H 1.775861 0.000000 48 H 1.774110 1.771431 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302269 0.0722497 0.0654467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0481129827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.009122 -0.001832 0.005245 Rot= 1.000000 0.000152 -0.000168 0.000190 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1369 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2861 2401. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19974885 A.U. after 9 cycles NFock= 9 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 -0.000119509 0.000002525 0.000002382 2 9 -0.000336584 -0.000179032 0.000000657 3 9 -0.000344467 0.000131065 0.000180950 4 8 -0.000746029 -0.000406543 0.000724108 5 7 -0.000884569 -0.000646645 -0.000170407 6 7 0.000086063 0.000464346 -0.000490911 7 7 -0.000284211 -0.000494888 0.000278439 8 7 0.000053594 0.000031252 -0.000302903 9 7 -0.000187323 0.000073566 -0.000070585 10 6 0.000820829 0.000152224 0.000351929 11 6 0.000022232 0.000274536 0.000005424 12 6 0.000211755 0.000267056 0.000238874 13 6 0.000245397 0.000042909 0.000044923 14 6 0.000268914 0.000017859 0.000074633 15 6 -0.000035401 0.000008243 0.000027850 16 6 0.000191206 -0.000216311 0.000108622 17 6 -0.000062271 0.000112279 0.000103383 18 6 0.000046567 -0.000044736 -0.000237423 19 6 0.000303473 -0.000119820 0.000083054 20 6 0.000017755 0.000008061 -0.000014088 21 6 0.000121463 -0.000087928 -0.000052581 22 6 -0.000076029 0.000063574 -0.000249284 23 6 0.000036566 -0.000041700 0.000101079 24 6 -0.000262231 0.000108855 0.000043421 25 6 -0.000003686 -0.000012393 0.000052043 26 6 0.000062729 0.000106544 -0.000140981 27 6 -0.000062244 -0.000110574 -0.000090901 28 6 0.000389406 -0.000134281 -0.000324592 29 6 -0.000041707 0.000022458 0.000054625 30 6 0.000025631 -0.000032720 0.000022749 31 6 0.000203785 0.000061410 -0.000151775 32 1 0.000072880 0.000028661 0.000028922 33 1 -0.000036529 -0.000055591 -0.000090605 34 1 0.000287025 0.000319163 -0.000304664 35 1 -0.000092658 0.000229391 -0.000113273 36 1 0.000008853 0.000006719 0.000012947 37 1 -0.000038770 0.000047733 -0.000008660 38 1 0.000052094 -0.000028456 0.000035899 39 1 0.000038575 -0.000015167 0.000041243 40 1 -0.000047419 0.000052004 -0.000016582 41 1 -0.000028383 0.000087293 0.000036657 42 1 0.000043999 -0.000023821 0.000005299 43 1 -0.000033361 0.000002393 0.000029077 44 1 0.000037233 -0.000097188 0.000023276 45 1 0.000011469 0.000013648 0.000121091 46 1 0.000007258 0.000032244 -0.000001199 47 1 0.000007225 -0.000026785 0.000010906 48 1 0.000049405 0.000006570 -0.000013050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884569 RMS 0.000210212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644635 RMS 0.000140197 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= 5.69D-06 DEPred=-1.73D-05 R=-3.29D-01 Trust test=-3.29D-01 RLast= 6.45D-02 DXMaxT set to 8.25D-02 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00240 0.00313 0.00633 0.00762 0.00873 Eigenvalues --- 0.01107 0.01166 0.01300 0.01521 0.01660 Eigenvalues --- 0.01696 0.01704 0.01765 0.01791 0.01975 Eigenvalues --- 0.02051 0.02069 0.02089 0.02131 0.02138 Eigenvalues --- 0.02172 0.02174 0.02174 0.02175 0.02204 Eigenvalues --- 0.02207 0.02210 0.02228 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02262 0.02348 0.02465 Eigenvalues --- 0.02516 0.02546 0.02921 0.04172 0.04490 Eigenvalues --- 0.04970 0.05384 0.05437 0.05589 0.05611 Eigenvalues --- 0.05904 0.06524 0.07344 0.09612 0.12718 Eigenvalues --- 0.15654 0.15990 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16027 0.16395 0.16734 Eigenvalues --- 0.17370 0.18802 0.20495 0.21999 0.22051 Eigenvalues --- 0.22376 0.22928 0.23057 0.23515 0.23686 Eigenvalues --- 0.23844 0.24116 0.24604 0.24839 0.24989 Eigenvalues --- 0.24998 0.24999 0.25000 0.25014 0.25136 Eigenvalues --- 0.26092 0.26408 0.27464 0.29033 0.29347 Eigenvalues --- 0.30440 0.31233 0.33286 0.34410 0.34437 Eigenvalues --- 0.34490 0.34575 0.34614 0.34784 0.35309 Eigenvalues --- 0.35364 0.35414 0.35449 0.35467 0.35494 Eigenvalues --- 0.35501 0.35681 0.35808 0.35837 0.35952 Eigenvalues --- 0.36795 0.39494 0.40995 0.41637 0.42339 Eigenvalues --- 0.42914 0.43034 0.45129 0.45371 0.45615 Eigenvalues --- 0.46621 0.46641 0.46878 0.46956 0.47463 Eigenvalues --- 0.47686 0.47997 0.48081 0.49124 0.51961 Eigenvalues --- 0.52617 0.53651 0.54121 0.56784 0.59104 Eigenvalues --- 0.62599 0.64120 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.28542951D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49116 -0.38772 0.35234 0.24465 0.04007 RFO-DIIS coefs: 0.25950 Iteration 1 RMS(Cart)= 0.00962896 RMS(Int)= 0.00002615 Iteration 2 RMS(Cart)= 0.00004338 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00008 0.00066 -0.00021 0.00046 3.28680 R2 3.24190 0.00000 -0.00001 0.00010 0.00009 3.24199 R3 2.56170 0.00022 0.00013 0.00023 0.00036 2.56206 R4 2.53777 -0.00041 -0.00047 -0.00028 -0.00075 2.53701 R5 2.65001 -0.00024 -0.00041 -0.00015 -0.00056 2.64946 R6 1.84546 -0.00045 -0.00064 -0.00019 -0.00083 1.84462 R7 2.55121 0.00029 0.00031 -0.00005 0.00026 2.55147 R8 2.54535 0.00003 0.00019 0.00015 0.00034 2.54569 R9 2.73011 -0.00032 -0.00024 -0.00052 -0.00076 2.72935 R10 2.49728 0.00008 -0.00003 0.00006 0.00003 2.49731 R11 2.56670 -0.00016 -0.00002 -0.00018 -0.00021 2.56650 R12 2.49537 0.00017 -0.00002 -0.00018 -0.00021 2.49516 R13 2.46459 -0.00032 -0.00024 -0.00018 -0.00042 2.46417 R14 2.60513 -0.00016 0.00004 -0.00030 -0.00026 2.60486 R15 2.19743 -0.00020 -0.00001 -0.00011 -0.00013 2.19730 R16 2.04392 0.00008 0.00007 0.00001 0.00008 2.04400 R17 2.04290 0.00007 0.00001 0.00012 0.00013 2.04303 R18 2.93725 0.00009 0.00043 -0.00030 0.00013 2.93738 R19 2.06265 -0.00009 -0.00013 0.00016 0.00004 2.06269 R20 2.06230 0.00011 -0.00003 0.00032 0.00029 2.06259 R21 2.96078 -0.00040 0.00028 -0.00086 -0.00057 2.96021 R22 2.88087 0.00033 0.00036 0.00036 0.00072 2.88160 R23 2.89964 -0.00003 -0.00008 0.00005 -0.00003 2.89961 R24 2.84294 -0.00034 0.00009 -0.00074 -0.00064 2.84230 R25 2.06662 0.00023 0.00009 0.00024 0.00033 2.06695 R26 2.06412 -0.00001 -0.00004 0.00001 -0.00003 2.06409 R27 2.06582 0.00001 -0.00006 0.00011 0.00005 2.06587 R28 2.06492 0.00001 0.00007 -0.00007 -0.00001 2.06491 R29 2.59213 0.00012 -0.00000 0.00015 0.00015 2.59228 R30 2.04177 0.00001 0.00003 -0.00004 -0.00001 2.04176 R31 2.77744 -0.00008 -0.00004 -0.00011 -0.00015 2.77729 R32 2.70162 0.00011 -0.00009 0.00030 0.00021 2.70183 R33 2.65081 -0.00012 0.00006 -0.00030 -0.00023 2.65057 R34 2.64961 -0.00015 0.00015 -0.00043 -0.00029 2.64933 R35 2.61789 -0.00005 -0.00013 0.00005 -0.00007 2.61781 R36 2.05072 0.00005 0.00003 0.00008 0.00011 2.05083 R37 2.65012 -0.00005 0.00016 -0.00028 -0.00012 2.65000 R38 2.04973 0.00003 0.00005 0.00001 0.00006 2.04979 R39 2.64835 -0.00007 0.00008 -0.00022 -0.00014 2.64821 R40 2.61980 -0.00004 -0.00015 0.00010 -0.00005 2.61975 R41 2.04986 0.00002 0.00007 -0.00002 0.00005 2.04991 R42 2.04882 0.00001 0.00001 0.00002 0.00003 2.04886 R43 2.63755 0.00005 0.00010 -0.00006 0.00004 2.63759 R44 2.63915 0.00006 -0.00004 0.00011 0.00007 2.63922 R45 2.62056 0.00009 0.00013 0.00002 0.00015 2.62070 R46 2.04619 -0.00006 -0.00002 -0.00006 -0.00008 2.04611 R47 2.62030 -0.00003 0.00014 -0.00014 -0.00000 2.62030 R48 2.62930 -0.00001 -0.00011 0.00008 -0.00004 2.62927 R49 2.04876 -0.00001 0.00004 -0.00005 -0.00001 2.04875 R50 2.61838 -0.00006 -0.00001 -0.00010 -0.00011 2.61828 R51 2.04937 0.00001 0.00000 0.00003 0.00003 2.04940 A1 1.56362 -0.00016 0.00005 -0.00043 -0.00038 1.56324 A2 1.85934 0.00025 0.00030 0.00185 0.00215 1.86149 A3 1.91448 -0.00042 -0.00068 -0.00021 -0.00088 1.91360 A4 2.10593 0.00028 -0.00038 0.00050 0.00012 2.10605 A5 2.26218 0.00014 0.00100 -0.00027 0.00073 2.26292 A6 1.78440 0.00062 0.00106 0.00022 0.00128 1.78567 A7 1.78293 0.00050 0.00085 0.00021 0.00106 1.78399 A8 1.96230 -0.00015 -0.00011 -0.00028 -0.00039 1.96191 A9 2.01397 -0.00064 -0.00113 -0.00023 -0.00136 2.01261 A10 2.11983 0.00035 0.00063 0.00016 0.00079 2.12061 A11 2.14937 0.00030 0.00049 0.00008 0.00057 2.14994 A12 1.92900 -0.00005 -0.00011 0.00000 -0.00010 1.92890 A13 2.14617 -0.00001 -0.00021 0.00017 -0.00004 2.14613 A14 2.20796 0.00007 0.00032 -0.00016 0.00016 2.20812 A15 1.96999 -0.00029 -0.00059 -0.00010 -0.00068 1.96930 A16 1.90173 0.00011 0.00079 -0.00025 0.00054 1.90227 A17 1.85418 0.00007 -0.00009 0.00016 0.00007 1.85424 A18 1.92757 0.00004 -0.00018 -0.00028 -0.00046 1.92711 A19 1.91166 0.00012 0.00032 0.00015 0.00048 1.91213 A20 1.89614 -0.00004 -0.00025 0.00035 0.00010 1.89624 A21 1.91971 -0.00024 0.00026 -0.00048 -0.00022 1.91948 A22 1.92669 -0.00004 -0.00029 -0.00057 -0.00085 1.92584 A23 1.86910 0.00025 0.00006 0.00077 0.00082 1.86992 A24 1.90824 0.00019 0.00042 -0.00040 0.00002 1.90826 A25 1.91384 0.00018 0.00003 0.00045 0.00048 1.91431 A26 1.92602 -0.00035 -0.00048 0.00025 -0.00023 1.92579 A27 1.94598 0.00011 -0.00048 0.00037 -0.00011 1.94587 A28 1.93017 -0.00014 0.00038 -0.00131 -0.00093 1.92924 A29 1.88414 -0.00006 -0.00006 0.00003 -0.00003 1.88411 A30 1.91145 -0.00007 0.00036 -0.00078 -0.00042 1.91104 A31 1.90232 -0.00000 -0.00012 0.00083 0.00071 1.90304 A32 1.88850 0.00018 -0.00009 0.00093 0.00084 1.88934 A33 1.92322 -0.00005 -0.00026 -0.00021 -0.00048 1.92274 A34 1.92766 0.00003 0.00006 0.00025 0.00031 1.92797 A35 1.93035 -0.00000 -0.00000 0.00011 0.00010 1.93045 A36 1.89712 0.00000 0.00016 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2.10042 0.00003 0.00003 0.00023 0.00027 2.10068 A56 2.09163 -0.00010 -0.00006 -0.00049 -0.00055 2.09108 A57 2.09424 0.00009 -0.00000 0.00026 0.00026 2.09449 A58 2.09686 0.00006 0.00001 0.00030 0.00031 2.09717 A59 2.09208 -0.00015 -0.00001 -0.00056 -0.00057 2.09151 A60 2.09138 0.00010 0.00002 0.00041 0.00043 2.09181 A61 2.09183 -0.00011 -0.00006 -0.00049 -0.00055 2.09128 A62 2.09998 0.00000 0.00004 0.00008 0.00012 2.10010 A63 2.10868 -0.00001 -0.00005 -0.00003 -0.00008 2.10860 A64 2.08207 -0.00006 -0.00015 -0.00030 -0.00045 2.08162 A65 2.09242 0.00008 0.00020 0.00033 0.00053 2.09295 A66 2.09877 0.00013 0.00024 -0.00015 0.00009 2.09886 A67 2.14183 -0.00006 -0.00013 0.00015 0.00002 2.14184 A68 2.04247 -0.00006 -0.00009 -0.00000 -0.00009 2.04238 A69 2.09508 0.00004 0.00013 0.00004 0.00017 2.09524 A70 2.08609 -0.00006 -0.00021 -0.00015 -0.00036 2.08574 A71 2.10202 0.00003 0.00007 0.00011 0.00018 2.10220 A72 2.07100 0.00008 0.00023 0.00010 0.00033 2.07133 A73 2.07609 -0.00003 0.00003 -0.00010 -0.00007 2.07601 A74 2.13610 -0.00005 -0.00026 -0.00000 -0.00026 2.13584 A75 2.06296 0.00003 0.00018 -0.00002 0.00016 2.06312 A76 2.09959 -0.00007 -0.00032 -0.00011 -0.00043 2.09916 A77 2.12064 0.00004 0.00014 0.00013 0.00027 2.12091 A78 2.08229 0.00002 -0.00005 0.00007 0.00002 2.08231 A79 2.12006 0.00003 0.00016 0.00011 0.00026 2.12033 A80 2.08083 -0.00005 -0.00011 -0.00018 -0.00028 2.08055 A81 2.08393 0.00002 0.00001 0.00018 0.00018 2.08411 A82 2.05177 -0.00005 -0.00009 -0.00010 -0.00018 2.05159 A83 2.14748 0.00003 0.00008 -0.00007 0.00001 2.14749 A84 3.14211 -0.00015 -0.00150 -0.00159 -0.00309 3.13902 A85 3.14286 0.00004 0.00138 -0.00158 -0.00020 3.14266 D1 -0.00015 0.00004 0.00149 -0.00197 -0.00048 -0.00063 D2 3.11358 0.00005 0.00098 0.00116 0.00214 3.11572 D3 0.00806 -0.00006 -0.00143 0.00124 -0.00019 0.00786 D4 -3.11001 -0.00002 -0.00026 0.00061 0.00034 -3.10967 D5 1.24438 -0.00019 -0.00754 -0.00020 -0.00773 1.23665 D6 -0.86286 -0.00025 -0.00804 0.00097 -0.00707 -0.86993 D7 -2.96014 0.00004 -0.00733 0.00052 -0.00680 -2.96695 D8 0.00312 -0.00001 -0.00011 0.00035 0.00024 0.00335 D9 3.11106 -0.00000 -0.00138 0.00101 -0.00037 3.11069 D10 -0.00482 0.00002 0.00002 0.00015 0.00018 -0.00464 D11 -3.13520 -0.00004 -0.00033 -0.00124 -0.00157 -3.13677 D12 -3.10884 0.00002 0.00149 -0.00061 0.00087 -3.10797 D13 0.04397 -0.00005 0.00113 -0.00200 -0.00087 0.04310 D14 -1.58229 -0.00002 -0.00181 0.00069 -0.00111 -1.58340 D15 2.55284 0.00004 -0.00176 0.00130 -0.00045 2.55239 D16 0.51297 0.00000 -0.00181 0.00093 -0.00088 0.51208 D17 1.51818 -0.00003 -0.00340 0.00151 -0.00189 1.51629 D18 -0.62988 0.00004 -0.00335 0.00212 -0.00123 -0.63111 D19 -2.66975 -0.00001 -0.00341 0.00175 -0.00166 -2.67141 D20 -0.00053 -0.00001 0.00017 -0.00076 -0.00059 -0.00111 D21 3.13351 -0.00000 -0.00016 0.00005 -0.00012 3.13340 D22 -0.00223 0.00002 -0.00016 0.00085 0.00069 -0.00154 D23 -3.13613 0.00001 0.00018 0.00003 0.00021 -3.13592 D24 0.00412 -0.00002 0.00008 -0.00056 -0.00049 0.00363 D25 3.13401 0.00004 0.00045 0.00089 0.00133 3.13534 D26 -0.00786 -0.00002 -0.00112 0.00214 0.00102 -0.00684 D27 -3.12116 -0.00004 -0.00057 -0.00108 -0.00165 -3.12281 D28 0.01444 -0.00003 -0.00001 -0.00117 -0.00118 0.01325 D29 3.14016 -0.00001 0.00012 -0.00095 -0.00083 3.13933 D30 0.89339 0.00015 0.00322 0.00128 0.00450 0.89789 D31 3.01171 0.00007 0.00330 0.00002 0.00332 3.01503 D32 -1.15768 -0.00013 0.00298 0.00037 0.00335 -1.15433 D33 3.02701 0.00012 0.00370 0.00069 0.00439 3.03140 D34 -1.13785 0.00004 0.00378 -0.00057 0.00321 -1.13465 D35 0.97594 -0.00016 0.00347 -0.00023 0.00323 0.97917 D36 -1.16853 0.00016 0.00349 0.00104 0.00453 -1.16400 D37 0.94979 0.00008 0.00357 -0.00022 0.00335 0.95314 D38 3.06359 -0.00011 0.00325 0.00012 0.00338 3.06696 D39 -1.04629 -0.00013 -0.00323 0.00032 -0.00292 -1.04920 D40 1.08494 -0.00024 -0.00283 -0.00135 -0.00418 1.08076 D41 -3.13531 -0.00015 -0.00276 -0.00095 -0.00371 -3.13902 D42 3.12282 0.00007 -0.00364 0.00153 -0.00211 3.12070 D43 -1.02914 -0.00005 -0.00324 -0.00014 -0.00337 -1.03252 D44 1.03380 0.00005 -0.00317 0.00026 -0.00291 1.03089 D45 1.01643 -0.00006 -0.00364 0.00107 -0.00257 1.01386 D46 -3.13552 -0.00018 -0.00324 -0.00060 -0.00383 -3.13936 D47 -1.07259 -0.00008 -0.00317 -0.00020 -0.00337 -1.07595 D48 -0.00780 -0.00015 -0.00974 -0.00106 -0.01080 -0.01861 D49 -3.13167 -0.00024 -0.01177 -0.00029 -0.01206 3.13945 D50 2.07464 -0.00019 -0.00939 -0.00094 -0.01033 2.06431 D51 -1.04923 -0.00028 -0.01142 -0.00017 -0.01159 -1.06081 D52 -2.10551 -0.00005 -0.00915 -0.00099 -0.01014 -2.11566 D53 1.05380 -0.00015 -0.01119 -0.00021 -0.01140 1.04241 D54 1.00557 -0.00006 0.00075 -0.00245 -0.00170 1.00387 D55 3.10185 -0.00006 0.00083 -0.00257 -0.00174 3.10011 D56 -1.08977 -0.00002 0.00094 -0.00210 -0.00116 -1.09094 D57 -1.13642 0.00010 0.00034 -0.00049 -0.00015 -1.13658 D58 0.95986 0.00010 0.00041 -0.00061 -0.00020 0.95967 D59 3.05142 0.00014 0.00052 -0.00014 0.00038 3.05181 D60 3.08380 -0.00007 0.00031 -0.00165 -0.00135 3.08245 D61 -1.10310 -0.00007 0.00038 -0.00177 -0.00139 -1.10449 D62 0.98846 -0.00004 0.00049 -0.00130 -0.00081 0.98765 D63 2.36920 -0.00007 -0.00069 -0.00337 -0.00406 2.36514 D64 -0.80317 -0.00005 -0.00128 0.00012 -0.00116 -0.80433 D65 -1.76263 -0.00008 -0.00079 -0.00432 -0.00511 -1.76774 D66 1.34818 -0.00006 -0.00138 -0.00083 -0.00220 1.34598 D67 0.30893 -0.00002 -0.00078 -0.00322 -0.00400 0.30493 D68 -2.86345 -0.00000 -0.00137 0.00027 -0.00109 -2.86454 D69 -0.01425 0.00006 0.00114 -0.00034 0.00080 -0.01346 D70 -3.13873 0.00004 0.00100 -0.00058 0.00042 -3.13832 D71 3.10141 0.00001 -0.00014 0.00036 0.00021 3.10162 D72 -0.02307 -0.00001 -0.00028 0.00012 -0.00017 -0.02324 D73 2.86135 0.00000 -0.00097 0.00128 0.00030 2.86166 D74 -0.28254 0.00000 -0.00106 0.00126 0.00020 -0.28234 D75 -0.29824 0.00003 -0.00082 0.00153 0.00071 -0.29753 D76 2.84106 0.00002 -0.00091 0.00151 0.00060 2.84166 D77 3.12790 -0.00001 -0.00029 -0.00010 -0.00038 3.12752 D78 -0.03383 -0.00001 -0.00034 -0.00037 -0.00071 -0.03454 D79 -0.01142 -0.00001 -0.00020 -0.00008 -0.00028 -0.01170 D80 3.11004 -0.00001 -0.00025 -0.00036 -0.00061 3.10943 D81 -3.13104 0.00001 0.00023 0.00014 0.00037 -3.13066 D82 0.00272 0.00002 0.00026 0.00042 0.00069 0.00340 D83 0.00831 0.00001 0.00015 0.00012 0.00027 0.00858 D84 -3.14112 0.00001 0.00018 0.00041 0.00059 -3.14053 D85 0.00641 0.00000 0.00010 -0.00006 0.00004 0.00645 D86 3.13807 -0.00000 0.00007 -0.00012 -0.00004 3.13803 D87 -3.11529 0.00001 0.00015 0.00022 0.00037 -3.11492 D88 0.01637 0.00001 0.00013 0.00016 0.00029 0.01666 D89 3.14014 0.00000 0.00010 0.00012 0.00022 3.14036 D90 0.00184 0.00000 0.00006 0.00016 0.00021 0.00206 D91 0.00843 0.00001 0.00012 0.00018 0.00030 0.00873 D92 -3.12987 0.00001 0.00008 0.00021 0.00029 -3.12958 D93 3.13999 -0.00000 -0.00015 -0.00008 -0.00023 3.13976 D94 0.00152 -0.00001 -0.00011 -0.00027 -0.00038 0.00114 D95 -0.00490 -0.00000 -0.00011 -0.00011 -0.00022 -0.00512 D96 3.13982 -0.00001 -0.00006 -0.00031 -0.00037 3.13945 D97 -0.00026 -0.00000 0.00000 -0.00003 -0.00002 -0.00028 D98 -3.13396 -0.00001 -0.00003 -0.00031 -0.00033 -3.13430 D99 3.13820 0.00000 -0.00004 0.00016 0.00012 3.13833 D100 0.00449 -0.00000 -0.00007 -0.00012 -0.00018 0.00431 D101 -3.12615 -0.00002 -0.00061 0.00024 -0.00037 -3.12652 D102 0.01320 -0.00008 -0.00129 -0.00028 -0.00157 0.01163 D103 -0.00130 0.00007 0.00131 -0.00049 0.00082 -0.00048 D104 3.13806 0.00001 0.00063 -0.00102 -0.00039 3.13767 D105 -0.01129 -0.00014 -0.00100 -0.00084 -0.00184 -0.01313 D106 3.12579 0.00004 0.00060 -0.00008 0.00052 3.12630 D107 -3.13569 -0.00023 -0.00297 -0.00009 -0.00306 -3.13876 D108 0.00138 -0.00005 -0.00137 0.00067 -0.00070 0.00068 D109 -3.14101 -0.00003 -0.00046 0.00013 -0.00033 -3.14135 D110 0.00023 -0.00003 -0.00035 0.00006 -0.00029 -0.00006 D111 0.00284 0.00003 0.00023 0.00066 0.00088 0.00372 D112 -3.13910 0.00003 0.00033 0.00059 0.00093 -3.13818 D113 -3.14111 -0.00003 -0.00052 0.00016 -0.00036 -3.14147 D114 -0.00094 0.00002 0.00017 -0.00003 0.00014 -0.00080 D115 0.00083 -0.00003 -0.00062 0.00022 -0.00040 0.00043 D116 3.14100 0.00002 0.00006 0.00003 0.00009 3.14109 D117 -0.00077 0.00004 0.00058 -0.00006 0.00053 -0.00024 D118 3.14122 0.00008 0.00108 -0.00001 0.00107 -3.14089 D119 -3.14092 -0.00000 -0.00011 0.00014 0.00003 -3.14089 D120 0.00107 0.00003 0.00039 0.00019 0.00057 0.00164 D121 3.13681 0.00018 0.00200 0.00035 0.00235 3.13915 D122 -0.00035 -0.00000 0.00043 -0.00040 0.00002 -0.00032 D123 -0.00517 0.00014 0.00151 0.00030 0.00181 -0.00336 D124 3.14086 -0.00004 -0.00006 -0.00045 -0.00051 3.14035 Item Value Threshold Converged? Maximum Force 0.000645 0.000002 NO RMS Force 0.000140 0.000001 NO Maximum Displacement 0.048427 0.000006 NO RMS Displacement 0.009631 0.000004 NO Predicted change in Energy=-1.631521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965863 7.966160 6.685923 2 9 0 -2.020402 10.804241 2.788916 3 9 0 2.369349 9.383760 -0.060897 4 8 0 1.084068 8.434612 4.455013 5 7 0 1.116184 11.196567 5.103490 6 7 0 2.094362 10.922875 5.993009 7 7 0 2.732934 12.587854 4.598075 8 7 0 -0.484102 7.383803 6.489896 9 7 0 3.764173 4.217597 11.987092 10 6 0 3.037280 11.782204 5.648228 11 6 0 1.515730 12.186038 4.281271 12 6 0 -0.113273 10.438635 5.104083 13 6 0 -0.057175 9.197505 4.169956 14 6 0 -1.351126 8.337870 4.371359 15 6 0 -1.360799 7.111922 3.448663 16 6 0 -1.469665 7.890032 5.802319 17 6 0 -2.183433 7.270880 8.045198 18 6 0 -0.861032 7.033153 7.768587 19 6 0 2.982955 4.698325 11.272521 20 6 0 0.127437 6.443171 8.682264 21 6 0 -0.105746 6.379953 10.063922 22 6 0 0.824401 5.807100 10.915793 23 6 0 2.019628 5.289049 10.396605 24 6 0 2.268114 5.355701 9.019049 25 6 0 1.328672 5.927883 8.175301 26 6 0 0.056868 9.651685 2.718763 27 6 0 1.174799 9.304022 1.958834 28 6 0 1.282499 9.734443 0.644909 29 6 0 0.309126 10.512067 0.036213 30 6 0 -0.810720 10.866690 0.781892 31 6 0 -0.915879 10.435600 2.094449 32 1 0 3.977875 11.832611 6.179902 33 1 0 0.894764 12.578530 3.488061 34 1 0 0.930791 8.015548 5.323188 35 1 0 -2.214128 8.967646 4.136909 36 1 0 -2.733959 7.057775 8.950122 37 1 0 -1.014670 6.798992 10.483492 38 1 0 0.637420 5.765378 11.983445 39 1 0 3.193642 4.956694 8.617914 40 1 0 1.516833 5.973890 7.108537 41 1 0 1.955487 8.700220 2.404150 42 1 0 0.428486 10.830134 -0.993337 43 1 0 -1.604365 11.472638 0.358705 44 1 0 -0.935732 11.095622 4.815350 45 1 0 -0.271150 10.113861 6.134090 46 1 0 -0.473485 6.500152 3.626036 47 1 0 -2.249374 6.502199 3.632472 48 1 0 -1.367155 7.419725 2.400225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912765 0.000000 3 F 8.717434 5.423017 0.000000 4 O 4.647401 4.246028 4.790227 0.000000 5 N 5.440839 3.917824 5.614943 2.837243 0.000000 6 N 5.901539 5.216471 6.252541 3.094766 1.350179 7 N 7.628594 5.389669 5.666077 4.470866 2.192032 8 N 2.556698 5.268479 7.419899 2.775627 4.361217 9 N 9.351337 12.706362 13.182899 9.038717 10.153908 10 C 7.188652 5.891708 6.228385 4.055264 2.080942 11 C 6.608660 4.079303 5.237924 3.780174 1.347120 12 C 4.092996 3.021722 5.826937 2.423020 1.444308 13 C 4.038164 2.888449 4.880863 1.402033 2.498901 14 C 2.846532 3.005835 5.880537 2.438550 3.846529 15 C 3.712924 3.808355 5.602880 2.956286 5.055515 16 C 1.739299 4.228064 7.165651 2.938256 4.255367 17 C 1.715587 6.335592 9.534194 4.992019 5.912033 18 C 2.544205 6.353139 8.789855 4.089899 5.324110 19 C 8.191707 11.588241 12.279095 8.002751 9.152536 20 C 3.984141 7.639614 9.492950 4.769762 6.031585 21 C 4.701829 8.727310 10.847161 6.090742 7.021308 22 C 6.076137 9.955423 11.647621 6.979464 7.931857 23 C 6.766920 10.228202 11.236027 6.787662 7.983235 24 C 6.297022 9.321616 9.933827 5.631348 7.125606 25 C 4.981551 8.000519 8.992277 4.492667 6.102475 26 C 5.264623 2.376627 3.625722 2.356050 3.032447 27 C 6.424976 3.626155 2.347898 2.644809 3.670697 28 C 7.594027 4.080488 1.342529 4.030612 4.695147 29 C 7.837463 3.617933 2.350962 4.943900 5.176599 30 C 6.922087 2.344222 3.608630 4.795524 4.743205 31 C 5.601982 1.355785 4.067506 3.684563 3.709809 32 H 7.963730 6.966754 6.894331 4.784951 3.122898 33 H 6.812101 3.483547 4.997605 4.259447 2.137396 34 H 4.128365 4.786323 5.738451 0.976133 3.193982 35 H 2.839991 2.286416 6.229204 3.356100 4.122299 36 H 2.450620 7.246077 10.613785 6.056320 6.837381 37 H 4.426168 8.732698 11.371752 6.589576 7.267986 38 H 6.774277 10.816354 12.694819 8.000099 8.778429 39 H 7.122428 9.765106 9.777532 5.820306 7.456744 40 H 4.923647 7.382645 7.984659 3.644671 5.608661 41 H 6.564458 4.514714 2.591325 2.244095 3.771288 42 H 8.871019 4.505903 2.593914 5.987724 6.146422 43 H 7.360893 2.554558 4.508867 5.765155 5.476366 44 H 4.173009 2.316861 6.134478 3.360120 2.074506 45 H 3.489787 3.837538 6.773710 2.734189 2.039384 46 H 4.209992 4.649613 5.476346 2.618265 5.173609 47 H 3.461228 4.389941 6.578523 3.939877 5.960534 48 H 4.606698 3.468827 4.886309 3.355688 5.266797 6 7 8 9 10 6 N 0.000000 7 N 2.264017 0.000000 8 N 4.406859 6.403941 0.000000 9 N 9.147571 11.212593 7.634911 0.000000 10 C 1.321520 1.358131 5.696882 9.896103 0.000000 11 C 2.204641 1.320381 5.651444 11.310669 2.084891 12 C 2.428648 3.602233 3.374907 10.055433 3.468033 13 C 3.305985 4.411628 2.975551 10.025458 4.294369 14 C 4.602541 5.898586 2.479955 10.056954 5.722931 15 C 5.738920 6.932938 3.176730 10.370498 6.781793 16 C 4.683672 6.417287 1.303980 8.895575 5.956954 17 C 5.987326 8.020195 2.306391 7.761126 7.304337 18 C 5.197785 7.336447 1.378435 6.864085 6.499711 19 C 8.210229 10.337088 6.488896 1.162761 9.045272 20 C 5.582887 7.824727 2.462772 5.394527 6.795427 21 C 6.484670 8.744805 3.731558 4.832250 7.652534 22 C 7.212333 9.462277 4.877164 3.509482 8.267160 23 C 7.151030 9.349027 5.091074 2.592508 8.108252 24 C 6.338811 8.489117 4.252588 3.513226 7.297532 25 C 5.504418 7.689194 2.871662 4.835959 6.601402 26 C 4.060540 4.394795 4.433665 11.365534 4.690813 27 C 4.443067 4.491873 5.193237 11.538741 4.818905 28 C 5.538381 5.086574 6.542955 12.854549 5.683817 29 C 6.232114 5.567254 7.215627 13.942066 6.367950 30 C 5.966440 5.484810 6.694662 13.809295 6.271085 31 C 4.949521 4.920790 5.368413 12.586932 5.483626 32 H 2.100041 2.149988 6.308505 9.579017 1.081636 33 H 3.233418 2.147344 6.156093 12.262636 3.144969 34 H 3.202360 4.967845 1.939648 8.176803 4.327891 35 H 5.082431 6.147520 3.322363 10.951184 6.146796 36 H 6.855377 8.911173 3.349756 7.714631 8.156588 37 H 6.843751 9.066068 4.070911 5.635757 8.039308 38 H 8.037896 10.270397 5.835768 3.488872 9.060711 39 H 6.610133 8.637474 4.893375 3.496160 7.445204 40 H 5.105917 7.178150 2.524740 5.651142 6.179058 41 H 4.223671 4.531162 4.937395 10.733036 4.603580 42 H 7.182812 6.297932 8.289077 14.944698 7.198794 43 H 6.762263 6.166695 7.454198 14.719926 7.044129 44 H 3.255486 3.966494 4.097033 10.992280 4.117026 45 H 2.504008 4.183839 2.761370 9.236200 3.736996 46 H 5.635324 6.948819 2.997107 9.647542 6.656936 47 H 6.631934 7.924076 3.472504 10.544280 7.738891 48 H 6.096085 6.953476 4.184075 11.335439 6.998556 11 12 13 14 15 11 C 0.000000 12 C 2.526675 0.000000 13 C 3.379016 1.554396 0.000000 14 C 4.799518 2.546052 1.566476 0.000000 15 C 5.891885 3.919663 2.563076 1.534409 0.000000 16 C 5.448104 2.970305 2.523732 1.504080 2.481331 17 C 7.211777 4.792743 4.821862 3.915136 4.672272 18 C 6.660526 4.388171 4.275600 3.672008 4.349450 19 C 10.348728 8.977049 8.940438 8.925053 9.268570 20 C 7.367267 5.368897 5.289741 4.935578 5.482030 21 C 8.353374 6.408819 6.532977 6.147331 6.772930 22 C 9.229608 7.490415 7.601206 7.346246 7.888960 23 C 9.231450 7.686241 7.639391 7.547243 7.938769 24 C 8.346623 6.843551 6.609094 6.602519 6.876229 25 C 7.373124 5.644331 5.352923 5.240165 5.565636 26 C 3.315517 2.517536 1.524876 2.537643 2.998822 27 C 3.716983 3.583164 2.533409 3.624089 3.667990 28 C 4.391793 4.725283 3.809066 4.772088 4.661081 29 C 4.720020 5.085973 4.353169 5.126115 5.098475 30 C 4.404396 4.398977 3.851362 4.423940 4.638162 31 C 3.709305 3.114817 2.564758 3.126377 3.616447 32 H 3.129197 4.453993 5.221618 6.624372 7.631908 33 H 1.081124 2.864754 3.578058 4.879287 5.913791 34 H 4.338287 2.647533 1.924329 2.493394 3.095443 35 H 4.928562 2.740953 2.169418 1.093780 2.155357 36 H 8.133702 5.752410 5.881633 4.951357 5.670498 37 H 8.595972 6.557253 6.821319 6.311855 7.050287 38 H 10.065773 8.350359 8.562276 8.277432 8.868402 39 H 8.595655 7.303039 6.952454 7.079583 7.218663 40 H 6.825263 5.158394 4.637289 4.615813 4.792761 41 H 3.983453 3.819882 2.723264 3.864570 3.822493 42 H 5.553564 6.133947 5.436997 6.177246 6.062839 43 H 5.062653 5.080465 4.700602 5.098263 5.350048 44 H 2.735674 1.091530 2.188892 2.823983 4.233011 45 H 3.304512 1.091475 2.177916 2.725383 4.172588 46 H 6.059340 4.222088 2.782961 2.168633 1.092268 47 H 6.848574 4.714244 3.515579 2.173129 1.093212 48 H 5.879379 4.242274 2.829929 2.174538 1.092706 16 17 18 19 20 16 C 0.000000 17 C 2.433787 0.000000 18 C 2.229549 1.371776 0.000000 19 C 7.741829 6.612504 5.701334 0.000000 20 C 3.596974 2.535956 1.469678 4.231773 0.000000 21 C 4.722486 3.030805 2.503136 3.718691 1.402623 22 C 5.979043 4.407951 3.774757 2.452753 2.424664 23 C 6.328328 5.207926 4.271601 1.429749 2.802026 24 C 5.544472 4.942931 3.764181 2.453829 2.424565 25 C 4.160740 3.762373 2.486331 3.720381 1.401963 26 C 3.865494 6.249647 5.761943 10.308469 6.772214 27 C 4.874929 7.242597 6.561607 10.546403 7.381459 28 C 6.129856 8.534992 7.914448 11.882767 8.761604 29 C 6.579296 8.992329 8.559306 12.930721 9.557359 30 C 5.873618 8.220086 7.969470 12.747313 9.102941 31 C 4.531545 6.858102 6.616306 11.504531 7.773500 32 H 6.735146 7.889894 6.998124 8.821715 7.080519 33 H 5.738321 7.642901 7.221976 11.271911 8.075343 34 H 2.451022 4.202649 3.186803 7.114064 3.794883 35 H 2.118742 4.260831 4.331538 9.805800 5.702293 36 H 3.492815 1.080454 2.214607 6.606334 2.938890 37 H 4.828123 2.744806 2.729312 4.584362 2.162277 38 H 6.867334 5.072823 4.649477 2.673117 3.408414 39 H 6.186960 5.881870 4.633942 2.675459 3.408133 40 H 3.781134 4.031313 2.685507 4.595143 2.151107 41 H 4.892404 7.141085 6.284034 9.783601 6.917424 42 H 7.643829 10.059102 9.635935 13.949038 10.627950 43 H 6.518139 8.779081 8.669944 13.639875 9.878072 44 H 3.396322 5.159198 5.023032 9.898311 6.142365 45 H 2.547926 3.923225 3.536991 8.143752 4.486204 46 H 2.767733 4.800723 4.194641 8.582674 5.092131 47 H 2.691145 4.479662 4.395095 9.434065 5.581497 48 H 3.435977 5.705627 5.406007 10.249249 6.530810 21 22 23 24 25 21 C 0.000000 22 C 1.385286 0.000000 23 C 2.412046 1.402320 0.000000 24 C 2.788560 2.426048 1.401374 0.000000 25 C 2.414294 2.789117 2.412410 1.386310 0.000000 26 C 8.042514 9.086321 9.046230 7.939691 6.727406 27 C 8.711052 9.621764 9.382416 8.162794 7.075765 28 C 10.094435 11.005677 10.742461 9.501107 8.437940 29 C 10.853636 11.864547 11.727892 10.541209 9.396752 30 C 10.333629 11.444170 11.470121 10.377908 9.145016 31 C 8.978702 10.112749 10.199509 9.159327 7.895206 32 H 7.841750 8.287330 8.027049 7.275603 6.772422 33 H 9.092047 10.051289 10.105930 9.200390 8.147981 34 H 5.120951 6.013800 5.861649 4.745799 3.556853 35 H 6.802272 8.073102 8.404794 7.547975 6.172536 36 H 2.933854 4.253231 5.274211 5.284179 4.287421 37 H 1.085253 2.133756 3.390345 3.873545 3.402621 38 H 2.148154 1.084704 2.157649 3.408026 3.873784 39 H 3.873315 3.408334 2.156968 1.084766 2.148773 40 H 3.395873 3.873304 3.396057 2.143977 1.084208 41 H 8.264650 9.060771 8.690198 7.418924 6.433112 42 H 11.931157 12.931164 12.765819 11.558612 10.435819 43 H 11.062212 12.224946 12.334080 11.287806 10.022284 44 H 7.104500 8.263288 8.579094 7.802718 6.566759 45 H 5.423375 6.527871 6.833411 6.116448 4.924264 46 H 6.449501 7.436759 7.315941 6.157169 4.926568 47 H 6.780386 7.935869 8.090094 7.123017 5.811157 48 H 7.836104 8.939708 8.941598 7.828423 6.545577 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410371 1.386817 0.000000 29 C 2.828421 2.430068 1.386601 0.000000 30 C 2.445489 2.787366 2.383761 1.391348 0.000000 31 C 1.396613 2.381132 2.725005 2.396418 1.385534 32 H 5.666588 5.662898 6.504115 7.276570 7.280259 33 H 3.140113 3.624825 4.040134 4.065525 3.628006 34 H 3.197454 3.610897 4.996458 5.879726 5.637840 35 H 2.763416 4.042521 5.000844 5.056456 4.102690 36 H 7.303898 8.318781 9.605886 10.032461 9.215567 37 H 8.341287 9.150887 10.521006 11.166243 10.521826 38 H 10.063536 10.644416 12.030461 12.859828 12.393357 39 H 8.165922 8.204775 9.489371 10.622061 10.600294 40 H 5.909973 6.142166 7.481654 8.489485 8.329672 41 H 2.146863 1.082754 2.148827 3.405938 3.870041 42 H 3.912356 3.406071 2.147959 1.084153 2.165273 43 H 3.412541 3.871312 3.381896 2.165213 1.084496 44 H 2.732377 3.977921 4.915886 4.972963 4.041884 45 H 3.462032 4.492145 5.717420 6.138354 5.431751 46 H 3.322135 3.654872 4.736162 5.440107 5.222024 47 H 4.009100 4.730352 5.643320 5.963056 5.407801 48 H 2.666637 3.194829 3.931885 4.238047 3.848401 31 32 33 34 35 31 C 0.000000 32 H 6.526208 0.000000 33 H 3.132528 4.160286 0.000000 34 H 4.437522 4.958694 4.918312 0.000000 35 H 2.830545 7.121990 4.808815 3.493460 0.000000 36 H 7.855913 8.690333 8.572076 5.244271 5.204311 37 H 9.143890 8.293595 9.272813 5.647439 6.813287 38 H 11.046083 9.036098 10.892971 7.036217 8.941698 39 H 9.458445 7.337381 9.470619 5.033121 8.087714 40 H 7.139049 6.422126 7.557518 2.774758 5.631448 41 H 3.369302 5.306433 4.164287 3.168527 4.523235 42 H 3.390781 8.065884 4.832933 6.933447 6.063967 43 H 2.135946 8.073247 4.154698 6.559312 4.574016 44 H 2.799880 5.152542 2.703966 3.637123 2.573492 45 H 4.103401 4.583712 3.799398 2.550518 3.012923 46 H 4.246083 7.400808 6.232000 2.673713 3.062573 47 H 4.428924 8.583783 6.843117 3.906686 2.516769 48 H 3.064743 7.894863 5.736980 3.765538 2.475781 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.715669 2.459190 0.000000 39 H 6.297727 4.958259 4.302911 0.000000 40 H 4.757676 4.298793 4.957981 2.474792 0.000000 41 H 8.218168 8.815456 10.105122 7.359204 5.454956 42 H 11.095230 12.249507 13.931701 11.598256 9.508310 43 H 9.725196 11.167005 13.142792 11.562566 9.248693 44 H 6.052616 7.113023 9.070165 8.318513 6.124207 45 H 4.830644 5.518919 7.345049 6.691079 4.613652 46 H 5.810902 6.885266 8.462877 6.383489 4.045507 47 H 5.368509 6.967715 8.866523 7.541197 5.152325 48 H 6.700770 8.114725 9.929416 8.094878 5.707541 41 42 43 44 45 41 H 0.000000 42 H 4.290825 0.000000 43 H 4.954058 2.524543 0.000000 44 H 4.462173 5.972640 4.522267 0.000000 45 H 4.568233 7.197414 6.081021 1.773302 0.000000 46 H 3.497600 6.395381 6.056398 4.769328 4.403427 47 H 4.901115 6.877504 5.986555 4.921828 4.818253 48 H 3.560847 5.135317 4.544246 4.419409 4.733006 46 47 48 46 H 0.000000 47 H 1.775902 0.000000 48 H 1.773943 1.771608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300936 0.0722860 0.0654662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.3962401873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.003785 0.001843 -0.003366 Rot= 1.000000 -0.000103 0.000093 -0.000056 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2420 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2818 2698. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976432 A.U. after 9 cycles NFock= 9 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 0.000047353 -0.000076248 -0.000018994 2 9 -0.000026663 0.000029302 0.000054709 3 9 -0.000099728 0.000036268 0.000056133 4 8 -0.000121745 0.000042264 -0.000053563 5 7 -0.000156918 -0.000218197 -0.000037862 6 7 -0.000020217 0.000144335 -0.000090170 7 7 -0.000127537 -0.000091297 0.000097060 8 7 -0.000033900 -0.000107169 0.000005236 9 7 -0.000014601 -0.000020409 -0.000068969 10 6 0.000224814 -0.000011242 0.000037635 11 6 0.000009221 0.000117480 -0.000021385 12 6 0.000066997 0.000115727 0.000014087 13 6 0.000141745 -0.000130364 0.000103329 14 6 0.000058817 -0.000000892 0.000032200 15 6 -0.000015396 0.000008752 -0.000005235 16 6 -0.000044021 0.000091570 -0.000012405 17 6 0.000013797 0.000042093 0.000092887 18 6 -0.000032638 0.000001079 -0.000005241 19 6 -0.000011132 0.000054432 0.000116652 20 6 -0.000019397 0.000009619 -0.000003599 21 6 0.000033661 -0.000036137 0.000038369 22 6 -0.000071051 0.000037710 -0.000037895 23 6 0.000077364 -0.000059873 -0.000044510 24 6 -0.000075120 0.000038572 -0.000021248 25 6 0.000057562 -0.000016199 -0.000001474 26 6 0.000038364 0.000011039 -0.000010663 27 6 -0.000005886 0.000002092 0.000014339 28 6 0.000129635 -0.000045109 -0.000113445 29 6 -0.000021786 0.000018069 0.000023166 30 6 0.000009780 -0.000006365 0.000010794 31 6 0.000047554 -0.000009085 -0.000041811 32 1 0.000012614 0.000003214 0.000011417 33 1 -0.000010572 -0.000029869 -0.000026776 34 1 -0.000033229 0.000057175 -0.000100660 35 1 -0.000002633 -0.000009904 -0.000026170 36 1 -0.000002280 0.000000687 0.000008001 37 1 -0.000004164 0.000002795 0.000006140 38 1 0.000001760 -0.000005364 0.000013937 39 1 0.000016145 -0.000007085 -0.000003410 40 1 -0.000003406 0.000000798 -0.000004227 41 1 -0.000010279 0.000005825 0.000022413 42 1 0.000013186 -0.000005328 -0.000001663 43 1 -0.000010223 -0.000000782 0.000010072 44 1 -0.000029466 -0.000002284 -0.000025919 45 1 -0.000030939 0.000007488 0.000015953 46 1 0.000014445 0.000017418 0.000011274 47 1 0.000011777 0.000000896 0.000000713 48 1 0.000008337 -0.000007498 -0.000019221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224814 RMS 0.000057462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211679 RMS 0.000035528 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= -1.55D-05 DEPred=-1.63D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 1.3878D-01 1.0779D-01 Trust test= 9.48D-01 RLast= 3.59D-02 DXMaxT set to 1.08D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00243 0.00312 0.00622 0.00773 0.00894 Eigenvalues --- 0.01101 0.01161 0.01302 0.01522 0.01648 Eigenvalues --- 0.01700 0.01752 0.01791 0.01818 0.01987 Eigenvalues --- 0.02043 0.02069 0.02098 0.02131 0.02138 Eigenvalues --- 0.02172 0.02174 0.02174 0.02179 0.02204 Eigenvalues --- 0.02207 0.02210 0.02228 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02281 0.02359 0.02474 Eigenvalues --- 0.02499 0.02541 0.03133 0.04181 0.04484 Eigenvalues --- 0.04945 0.05394 0.05444 0.05569 0.05613 Eigenvalues --- 0.05900 0.06779 0.07414 0.09607 0.12744 Eigenvalues --- 0.15667 0.15897 0.15987 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16035 0.16116 0.16966 Eigenvalues --- 0.18584 0.18745 0.20390 0.21985 0.22046 Eigenvalues --- 0.22371 0.22871 0.23160 0.23527 0.23730 Eigenvalues --- 0.23799 0.23953 0.24574 0.24887 0.24957 Eigenvalues --- 0.24993 0.24999 0.25000 0.25065 0.25174 Eigenvalues --- 0.26044 0.27269 0.27496 0.29033 0.29385 Eigenvalues --- 0.30438 0.31175 0.33285 0.34386 0.34437 Eigenvalues --- 0.34508 0.34576 0.34612 0.34778 0.35327 Eigenvalues --- 0.35414 0.35416 0.35449 0.35486 0.35496 Eigenvalues --- 0.35588 0.35708 0.35813 0.35833 0.35958 Eigenvalues --- 0.37083 0.38787 0.40978 0.41615 0.42337 Eigenvalues --- 0.42925 0.43104 0.44809 0.45363 0.45925 Eigenvalues --- 0.46617 0.46638 0.46868 0.46896 0.47469 Eigenvalues --- 0.47647 0.47998 0.48173 0.49487 0.51902 Eigenvalues --- 0.52205 0.53549 0.54119 0.56513 0.59115 Eigenvalues --- 0.62680 0.64091 1.26092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.37608987D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62180 0.06029 3.00000 -0.86604 -0.59071 RFO-DIIS coefs: -0.42756 -0.79779 Iteration 1 RMS(Cart)= 0.00238209 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28680 -0.00000 0.00039 -0.00052 -0.00014 3.28666 R2 3.24199 0.00002 -0.00001 0.00012 0.00011 3.24210 R3 2.56206 0.00006 0.00002 0.00009 0.00011 2.56217 R4 2.53701 -0.00012 -0.00020 -0.00004 -0.00024 2.53678 R5 2.64946 -0.00021 -0.00021 -0.00030 -0.00051 2.64895 R6 1.84462 -0.00011 -0.00027 0.00021 -0.00007 1.84456 R7 2.55147 0.00004 0.00012 -0.00018 -0.00006 2.55141 R8 2.54569 0.00002 0.00010 -0.00004 0.00005 2.54574 R9 2.72935 -0.00010 -0.00005 -0.00036 -0.00041 2.72894 R10 2.49731 0.00002 -0.00004 0.00006 0.00002 2.49733 R11 2.56650 -0.00002 0.00004 -0.00008 -0.00004 2.56646 R12 2.49516 0.00001 -0.00005 -0.00009 -0.00015 2.49501 R13 2.46417 0.00003 -0.00007 0.00012 0.00005 2.46422 R14 2.60486 0.00003 0.00009 -0.00007 0.00002 2.60488 R15 2.19730 -0.00004 0.00002 -0.00006 -0.00005 2.19725 R16 2.04400 0.00002 0.00001 -0.00000 0.00001 2.04401 R17 2.04303 0.00001 -0.00002 0.00007 0.00005 2.04308 R18 2.93738 0.00001 0.00021 -0.00036 -0.00015 2.93723 R19 2.06269 0.00003 -0.00005 0.00013 0.00008 2.06277 R20 2.06259 0.00002 -0.00008 0.00017 0.00009 2.06268 R21 2.96021 0.00002 0.00029 -0.00087 -0.00059 2.95962 R22 2.88160 -0.00001 0.00002 -0.00028 -0.00026 2.88133 R23 2.89961 -0.00001 -0.00005 -0.00002 -0.00007 2.89954 R24 2.84230 0.00008 0.00020 -0.00020 -0.00000 2.84230 R25 2.06695 0.00000 -0.00004 0.00013 0.00010 2.06704 R26 2.06409 0.00000 -0.00002 0.00003 0.00001 2.06410 R27 2.06587 -0.00001 -0.00005 0.00005 0.00000 2.06588 R28 2.06491 0.00002 0.00005 -0.00001 0.00004 2.06496 R29 2.59228 -0.00002 -0.00004 0.00001 -0.00003 2.59225 R30 2.04176 0.00001 0.00002 -0.00002 -0.00000 2.04176 R31 2.77729 -0.00001 0.00001 -0.00004 -0.00003 2.77726 R32 2.70183 -0.00000 -0.00010 0.00015 0.00005 2.70188 R33 2.65057 0.00001 0.00009 -0.00013 -0.00005 2.65053 R34 2.64933 0.00002 0.00016 -0.00021 -0.00005 2.64928 R35 2.61781 -0.00005 -0.00007 0.00000 -0.00007 2.61774 R36 2.05083 0.00001 -0.00000 0.00003 0.00003 2.05086 R37 2.65000 0.00003 0.00013 -0.00014 -0.00001 2.64999 R38 2.04979 0.00001 0.00002 0.00000 0.00003 2.04982 R39 2.64821 0.00001 0.00008 -0.00012 -0.00004 2.64817 R40 2.61975 -0.00004 -0.00009 0.00006 -0.00004 2.61971 R41 2.04991 0.00002 0.00004 -0.00001 0.00003 2.04994 R42 2.04886 0.00000 -0.00000 0.00001 0.00001 2.04887 R43 2.63759 -0.00001 0.00005 -0.00011 -0.00006 2.63753 R44 2.63922 -0.00003 -0.00006 -0.00005 -0.00011 2.63911 R45 2.62070 0.00004 0.00005 0.00000 0.00006 2.62076 R46 2.04611 -0.00000 0.00001 -0.00001 0.00000 2.04611 R47 2.62030 0.00002 0.00011 -0.00008 0.00003 2.62033 R48 2.62927 0.00001 -0.00007 0.00011 0.00004 2.62931 R49 2.04875 0.00000 0.00003 -0.00004 -0.00001 2.04875 R50 2.61828 -0.00003 0.00002 -0.00008 -0.00006 2.61822 R51 2.04940 0.00000 -0.00000 0.00001 0.00001 2.04941 A1 1.56324 0.00007 0.00010 0.00001 0.00012 1.56336 A2 1.86149 -0.00009 -0.00036 -0.00078 -0.00114 1.86035 A3 1.91360 -0.00008 -0.00018 0.00015 -0.00003 1.91356 A4 2.10605 0.00009 -0.00042 0.00062 0.00020 2.10626 A5 2.26292 -0.00002 0.00058 -0.00072 -0.00015 2.26277 A6 1.78567 0.00013 0.00028 -0.00016 0.00013 1.78580 A7 1.78399 0.00013 0.00025 -0.00005 0.00021 1.78420 A8 1.96191 0.00004 0.00003 0.00008 0.00011 1.96202 A9 2.01261 -0.00015 -0.00031 0.00010 -0.00021 2.01240 A10 2.12061 0.00007 0.00017 -0.00008 0.00010 2.12071 A11 2.14994 0.00007 0.00013 -0.00003 0.00011 2.15005 A12 1.92890 -0.00003 -0.00004 -0.00004 -0.00009 1.92881 A13 2.14613 -0.00001 -0.00014 0.00009 -0.00005 2.14608 A14 2.20812 0.00004 0.00019 -0.00004 0.00014 2.20826 A15 1.96930 -0.00005 -0.00020 0.00001 -0.00019 1.96911 A16 1.90227 0.00002 0.00049 -0.00054 -0.00005 1.90222 A17 1.85424 0.00003 -0.00011 0.00037 0.00026 1.85450 A18 1.92711 -0.00001 -0.00009 -0.00018 -0.00028 1.92683 A19 1.91213 0.00002 0.00010 0.00011 0.00021 1.91234 A20 1.89624 -0.00001 -0.00018 0.00027 0.00009 1.89633 A21 1.91948 0.00008 0.00039 0.00020 0.00058 1.92007 A22 1.92584 -0.00003 -0.00017 -0.00038 -0.00056 1.92529 A23 1.86992 -0.00003 -0.00021 0.00033 0.00012 1.87005 A24 1.90826 -0.00001 0.00023 -0.00035 -0.00013 1.90813 A25 1.91431 -0.00007 -0.00023 0.00012 -0.00011 1.91420 A26 1.92579 0.00005 -0.00001 0.00010 0.00009 1.92588 A27 1.94587 -0.00005 -0.00035 -0.00002 -0.00037 1.94550 A28 1.92924 0.00008 0.00021 -0.00105 -0.00084 1.92840 A29 1.88411 -0.00001 0.00014 0.00006 0.00021 1.88432 A30 1.91104 -0.00001 0.00042 -0.00029 0.00012 1.91116 A31 1.90304 0.00002 -0.00015 0.00049 0.00034 1.90337 A32 1.88934 -0.00002 -0.00028 0.00087 0.00059 1.88993 A33 1.92274 -0.00004 -0.00011 -0.00024 -0.00035 1.92240 A34 1.92797 0.00001 -0.00000 0.00019 0.00019 1.92816 A35 1.93045 0.00002 -0.00003 0.00008 0.00005 1.93050 A36 1.89717 0.00001 0.00012 -0.00006 0.00006 1.89723 A37 1.89474 0.00000 0.00004 -0.00011 -0.00007 1.89467 A38 1.88989 -0.00000 -0.00001 0.00013 0.00012 1.89001 A39 1.98154 -0.00008 -0.00016 0.00005 -0.00012 1.98141 A40 2.13896 0.00003 -0.00052 0.00098 0.00044 2.13940 A41 2.16239 0.00005 0.00071 -0.00101 -0.00032 2.16207 A42 1.92850 -0.00006 -0.00013 0.00004 -0.00009 1.92841 A43 2.10731 0.00003 0.00023 -0.00018 0.00005 2.10736 A44 2.24708 0.00003 -0.00011 0.00012 0.00001 2.24709 A45 1.98950 0.00003 0.00017 -0.00018 -0.00000 1.98949 A46 2.08852 -0.00002 -0.00005 0.00005 -0.00000 2.08852 A47 2.20505 -0.00001 -0.00012 0.00013 0.00001 2.20506 A48 2.11609 0.00001 0.00000 0.00001 0.00002 2.11611 A49 2.09326 -0.00001 -0.00008 0.00010 0.00002 2.09328 A50 2.07383 0.00001 0.00008 -0.00011 -0.00004 2.07379 A51 2.10920 0.00000 -0.00005 0.00009 0.00003 2.10923 A52 2.09748 0.00000 0.00004 -0.00008 -0.00005 2.09743 A53 2.07634 -0.00000 0.00002 -0.00000 0.00001 2.07635 A54 2.09138 0.00000 -0.00004 0.00010 0.00006 2.09144 A55 2.10068 0.00000 -0.00002 0.00009 0.00007 2.10076 A56 2.09108 -0.00001 0.00006 -0.00020 -0.00014 2.09094 A57 2.09449 -0.00002 -0.00006 0.00006 -0.00000 2.09449 A58 2.09717 0.00003 -0.00004 0.00019 0.00015 2.09732 A59 2.09151 -0.00001 0.00010 -0.00025 -0.00015 2.09137 A60 2.09181 0.00002 -0.00007 0.00019 0.00012 2.09193 A61 2.09128 -0.00001 0.00006 -0.00020 -0.00014 2.09114 A62 2.10010 -0.00000 0.00001 0.00001 0.00002 2.10011 A63 2.10860 -0.00001 -0.00002 -0.00001 -0.00004 2.10856 A64 2.08162 0.00000 -0.00002 -0.00000 -0.00003 2.08159 A65 2.09295 0.00001 0.00004 0.00002 0.00006 2.09301 A66 2.09886 0.00004 0.00013 0.00009 0.00021 2.09907 A67 2.14184 -0.00005 -0.00010 -0.00028 -0.00039 2.14145 A68 2.04238 0.00002 -0.00000 0.00018 0.00017 2.04255 A69 2.09524 -0.00001 0.00005 -0.00013 -0.00008 2.09516 A70 2.08574 -0.00002 -0.00007 -0.00005 -0.00013 2.08561 A71 2.10220 0.00003 0.00003 0.00018 0.00021 2.10241 A72 2.07133 0.00003 0.00010 -0.00001 0.00009 2.07142 A73 2.07601 0.00000 0.00004 -0.00005 -0.00001 2.07600 A74 2.13584 -0.00003 -0.00014 0.00006 -0.00008 2.13576 A75 2.06312 0.00001 0.00011 -0.00002 0.00009 2.06321 A76 2.09916 -0.00002 -0.00015 0.00002 -0.00013 2.09903 A77 2.12091 0.00001 0.00004 0.00000 0.00004 2.12095 A78 2.08231 -0.00000 -0.00005 0.00000 -0.00005 2.08226 A79 2.12033 0.00002 0.00006 0.00004 0.00011 2.12043 A80 2.08055 -0.00001 -0.00002 -0.00005 -0.00006 2.08049 A81 2.08411 -0.00003 -0.00004 -0.00014 -0.00017 2.08394 A82 2.05159 0.00002 0.00000 0.00023 0.00023 2.05182 A83 2.14749 0.00000 0.00004 -0.00009 -0.00005 2.14743 A84 3.13902 0.00011 0.00032 0.00362 0.00393 3.14295 A85 3.14266 0.00006 0.00070 0.00207 0.00277 3.14543 D1 -0.00063 0.00005 0.00078 0.00092 0.00170 0.00106 D2 3.11572 0.00003 0.00030 0.00151 0.00179 3.11751 D3 0.00786 -0.00004 -0.00061 -0.00101 -0.00162 0.00624 D4 -3.10967 -0.00001 -0.00008 -0.00042 -0.00050 -3.11017 D5 1.23665 0.00003 -0.00365 0.00456 0.00091 1.23756 D6 -0.86993 0.00001 -0.00406 0.00511 0.00105 -0.86888 D7 -2.96695 -0.00002 -0.00382 0.00501 0.00119 -2.96576 D8 0.00335 -0.00002 -0.00008 -0.00058 -0.00066 0.00270 D9 3.11069 -0.00001 -0.00093 0.00092 0.00000 3.11070 D10 -0.00464 0.00000 -0.00009 0.00030 0.00021 -0.00444 D11 -3.13677 -0.00001 0.00011 -0.00039 -0.00029 -3.13706 D12 -3.10797 -0.00001 0.00086 -0.00141 -0.00054 -3.10851 D13 0.04310 -0.00002 0.00106 -0.00210 -0.00104 0.04206 D14 -1.58340 -0.00002 -0.00124 0.00089 -0.00035 -1.58376 D15 2.55239 0.00002 -0.00133 0.00151 0.00017 2.55256 D16 0.51208 0.00000 -0.00131 0.00127 -0.00004 0.51204 D17 1.51629 -0.00001 -0.00229 0.00275 0.00046 1.51674 D18 -0.63111 0.00003 -0.00238 0.00337 0.00098 -0.63013 D19 -2.67141 0.00001 -0.00236 0.00313 0.00077 -2.67064 D20 -0.00111 0.00003 0.00023 0.00069 0.00093 -0.00019 D21 3.13340 -0.00000 -0.00009 0.00011 0.00002 3.13342 D22 -0.00154 -0.00003 -0.00029 -0.00053 -0.00081 -0.00236 D23 -3.13592 0.00000 0.00004 0.00007 0.00011 -3.13581 D24 0.00363 0.00001 0.00022 0.00012 0.00033 0.00397 D25 3.13534 0.00003 0.00001 0.00084 0.00085 3.13619 D26 -0.00684 -0.00004 -0.00072 -0.00056 -0.00127 -0.00812 D27 -3.12281 -0.00002 -0.00018 -0.00119 -0.00139 -3.12419 D28 0.01325 0.00001 0.00023 -0.00025 -0.00002 0.01324 D29 3.13933 0.00001 0.00016 0.00010 0.00025 3.13959 D30 0.89789 0.00001 0.00031 0.00037 0.00067 0.89856 D31 3.01503 0.00002 0.00047 -0.00020 0.00027 3.01530 D32 -1.15433 0.00004 0.00046 -0.00023 0.00024 -1.15410 D33 3.03140 -0.00001 0.00072 -0.00046 0.00027 3.03166 D34 -1.13465 0.00000 0.00089 -0.00103 -0.00013 -1.13478 D35 0.97917 0.00002 0.00088 -0.00105 -0.00017 0.97900 D36 -1.16400 -0.00002 0.00050 -0.00017 0.00033 -1.16367 D37 0.95314 -0.00001 0.00067 -0.00074 -0.00007 0.95307 D38 3.06696 0.00001 0.00066 -0.00076 -0.00011 3.06686 D39 -1.04920 0.00004 0.00068 0.00088 0.00156 -1.04765 D40 1.08076 0.00004 0.00111 -0.00024 0.00087 1.08164 D41 -3.13902 0.00005 0.00099 0.00025 0.00123 -3.13778 D42 3.12070 -0.00004 0.00017 0.00110 0.00127 3.12197 D43 -1.03252 -0.00003 0.00060 -0.00002 0.00058 -1.03193 D44 1.03089 -0.00002 0.00048 0.00046 0.00094 1.03183 D45 1.01386 0.00002 0.00031 0.00111 0.00142 1.01529 D46 -3.13936 0.00002 0.00075 -0.00001 0.00074 -3.13862 D47 -1.07595 0.00003 0.00062 0.00048 0.00110 -1.07485 D48 -0.01861 -0.00000 -0.00148 0.00115 -0.00033 -0.01893 D49 3.13945 0.00001 -0.00197 0.00187 -0.00010 3.13935 D50 2.06431 0.00004 -0.00127 0.00165 0.00039 2.06470 D51 -1.06081 0.00004 -0.00175 0.00237 0.00061 -1.06020 D52 -2.11566 0.00002 -0.00114 0.00135 0.00022 -2.11544 D53 1.04241 0.00003 -0.00162 0.00207 0.00044 1.04285 D54 1.00387 0.00003 0.00059 -0.00159 -0.00100 1.00287 D55 3.10011 0.00002 0.00067 -0.00169 -0.00102 3.09908 D56 -1.09094 0.00004 0.00063 -0.00135 -0.00072 -1.09166 D57 -1.13658 -0.00003 0.00027 -0.00004 0.00022 -1.13635 D58 0.95967 -0.00003 0.00035 -0.00015 0.00020 0.95987 D59 3.05181 -0.00002 0.00031 0.00020 0.00050 3.05231 D60 3.08245 -0.00001 0.00045 -0.00121 -0.00076 3.08170 D61 -1.10449 -0.00001 0.00053 -0.00131 -0.00078 -1.10527 D62 0.98765 0.00000 0.00049 -0.00097 -0.00048 0.98717 D63 2.36514 0.00000 0.00095 -0.00124 -0.00029 2.36484 D64 -0.80433 -0.00002 0.00040 -0.00058 -0.00018 -0.80452 D65 -1.76774 -0.00002 0.00093 -0.00217 -0.00123 -1.76897 D66 1.34598 -0.00004 0.00037 -0.00150 -0.00112 1.34485 D67 0.30493 -0.00001 0.00082 -0.00124 -0.00042 0.30451 D68 -2.86454 -0.00003 0.00027 -0.00057 -0.00030 -2.86485 D69 -0.01346 0.00003 0.00036 0.00093 0.00129 -0.01217 D70 -3.13832 0.00003 0.00044 0.00056 0.00100 -3.13732 D71 3.10162 -0.00000 -0.00022 0.00027 0.00005 3.10167 D72 -0.02324 -0.00000 -0.00014 -0.00010 -0.00024 -0.02348 D73 2.86166 0.00001 -0.00087 0.00110 0.00023 2.86189 D74 -0.28234 0.00001 -0.00092 0.00104 0.00012 -0.28222 D75 -0.29753 0.00001 -0.00095 0.00149 0.00054 -0.29699 D76 2.84166 0.00001 -0.00100 0.00143 0.00043 2.84209 D77 3.12752 -0.00000 -0.00013 0.00001 -0.00012 3.12740 D78 -0.03454 -0.00000 -0.00012 -0.00010 -0.00021 -0.03475 D79 -0.01170 -0.00000 -0.00007 0.00007 -0.00000 -0.01170 D80 3.10943 -0.00000 -0.00006 -0.00004 -0.00010 3.10933 D81 -3.13066 0.00000 0.00010 0.00003 0.00013 -3.13054 D82 0.00340 0.00000 0.00004 -0.00002 0.00002 0.00342 D83 0.00858 0.00000 0.00005 -0.00003 0.00002 0.00860 D84 -3.14053 -0.00000 -0.00002 -0.00007 -0.00009 -3.14062 D85 0.00645 0.00000 0.00005 -0.00006 -0.00001 0.00644 D86 3.13803 0.00000 0.00005 -0.00007 -0.00002 3.13801 D87 -3.11492 0.00000 0.00004 0.00005 0.00009 -3.11484 D88 0.01666 0.00000 0.00004 0.00003 0.00007 0.01673 D89 3.14036 0.00000 0.00004 -0.00000 0.00004 3.14041 D90 0.00206 -0.00000 0.00001 0.00000 0.00001 0.00207 D91 0.00873 0.00000 0.00004 0.00001 0.00005 0.00878 D92 -3.12958 -0.00000 0.00000 0.00002 0.00002 -3.12956 D93 3.13976 -0.00000 -0.00007 0.00004 -0.00003 3.13973 D94 0.00114 -0.00000 -0.00000 -0.00002 -0.00003 0.00111 D95 -0.00512 0.00000 -0.00003 0.00003 0.00000 -0.00512 D96 3.13945 0.00000 0.00003 -0.00003 0.00000 3.13945 D97 -0.00028 0.00000 0.00001 -0.00002 -0.00001 -0.00029 D98 -3.13430 0.00000 0.00007 0.00002 0.00009 -3.13420 D99 3.13833 -0.00000 -0.00006 0.00004 -0.00001 3.13831 D100 0.00431 0.00000 0.00001 0.00009 0.00009 0.00440 D101 -3.12652 -0.00000 -0.00013 0.00020 0.00007 -3.12645 D102 0.01163 0.00000 -0.00019 0.00007 -0.00011 0.01152 D103 -0.00048 -0.00001 0.00033 -0.00048 -0.00014 -0.00063 D104 3.13767 -0.00001 0.00028 -0.00061 -0.00033 3.13734 D105 -0.01313 0.00001 0.00003 -0.00032 -0.00029 -0.01342 D106 3.12630 -0.00000 0.00002 -0.00011 -0.00009 3.12621 D107 -3.13876 0.00002 -0.00045 0.00038 -0.00007 -3.13883 D108 0.00068 0.00001 -0.00046 0.00058 0.00012 0.00080 D109 -3.14135 0.00000 -0.00008 0.00013 0.00004 -3.14130 D110 -0.00006 0.00001 -0.00000 0.00013 0.00013 0.00007 D111 0.00372 0.00000 -0.00003 0.00026 0.00023 0.00395 D112 -3.13818 0.00001 0.00005 0.00026 0.00032 -3.13786 D113 -3.14147 0.00000 -0.00014 0.00015 0.00001 -3.14146 D114 -0.00080 0.00000 0.00002 0.00003 0.00005 -0.00075 D115 0.00043 -0.00000 -0.00022 0.00014 -0.00008 0.00035 D116 3.14109 -0.00000 -0.00005 0.00002 -0.00003 3.14106 D117 -0.00024 -0.00000 0.00010 -0.00005 0.00005 -0.00019 D118 -3.14089 -0.00000 0.00020 -0.00010 0.00010 -3.14079 D119 -3.14089 -0.00000 -0.00007 0.00007 0.00000 -3.14089 D120 0.00164 -0.00000 0.00002 0.00003 0.00006 0.00170 D121 3.13915 -0.00002 0.00023 -0.00012 0.00011 3.13927 D122 -0.00032 0.00000 0.00024 -0.00032 -0.00007 -0.00040 D123 -0.00336 -0.00001 0.00014 -0.00008 0.00006 -0.00330 D124 3.14035 0.00000 0.00015 -0.00028 -0.00013 3.14023 Item Value Threshold Converged? Maximum Force 0.000212 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.009778 0.000006 NO RMS Displacement 0.002382 0.000004 NO Predicted change in Energy=-5.858417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966510 7.965957 6.685073 2 9 0 -2.019541 10.804582 2.790422 3 9 0 2.369735 9.384685 -0.060425 4 8 0 1.082303 8.431824 4.454582 5 7 0 1.115256 11.193849 5.104698 6 7 0 2.093124 10.919881 5.994424 7 7 0 2.731832 12.585744 4.600867 8 7 0 -0.485067 7.383072 6.488444 9 7 0 3.766769 4.217671 11.982687 10 6 0 3.036330 11.779138 5.650218 11 6 0 1.514866 12.184040 4.283330 12 6 0 -0.114194 10.436314 5.104552 13 6 0 -0.057882 9.195854 4.169678 14 6 0 -1.351970 8.336710 4.369882 15 6 0 -1.360264 7.110542 3.447526 16 6 0 -1.470720 7.889324 5.800963 17 6 0 -2.183143 7.273544 8.045345 18 6 0 -0.861203 7.034322 7.767899 19 6 0 2.983854 4.701250 11.271947 20 6 0 0.127613 6.444922 8.681550 21 6 0 -0.104611 6.383392 10.063422 22 6 0 0.825759 5.810969 10.915280 23 6 0 2.020335 5.291588 10.395942 24 6 0 2.267806 5.356583 9.018145 25 6 0 1.328175 5.928359 8.174363 26 6 0 0.057025 9.651085 2.719029 27 6 0 1.174928 9.303524 1.959074 28 6 0 1.283109 9.735203 0.645570 29 6 0 0.310272 10.514090 0.037595 30 6 0 -0.809519 10.868639 0.783435 31 6 0 -0.915126 10.436260 2.095500 32 1 0 3.976777 11.829307 6.182187 33 1 0 0.894176 12.576686 3.489943 34 1 0 0.926816 8.011871 5.321894 35 1 0 -2.214772 8.966493 4.134487 36 1 0 -2.733079 7.062080 8.951012 37 1 0 -1.012971 6.803537 10.483144 38 1 0 0.639566 5.770552 11.983133 39 1 0 3.192845 4.956542 8.616877 40 1 0 1.515571 5.972979 7.107400 41 1 0 1.955173 8.698994 2.404183 42 1 0 0.430059 10.833110 -0.991607 43 1 0 -1.602802 11.475454 0.360800 44 1 0 -0.936348 11.093600 4.815474 45 1 0 -0.272804 10.111097 6.134358 46 1 0 -0.472517 6.499667 3.625846 47 1 0 -2.248458 6.500114 3.630844 48 1 0 -1.365928 7.418015 2.398964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911502 0.000000 3 F 8.717227 5.423023 0.000000 4 O 4.645968 4.245097 4.790690 0.000000 5 N 5.438537 3.915910 5.614739 2.837696 0.000000 6 N 5.899370 5.214685 6.252563 3.095691 1.350147 7 N 7.626104 5.387560 5.666175 4.471845 2.191926 8 N 2.556556 5.266566 7.419167 2.773649 4.358647 9 N 9.351546 12.703013 13.179010 9.035365 10.149104 10 C 7.186471 5.889824 6.228098 4.056141 2.081029 11 C 6.606310 4.077219 5.237882 3.780948 1.347150 12 C 4.091017 3.020127 5.826904 2.423231 1.444093 13 C 4.037323 2.887639 4.880856 1.401761 2.498499 14 C 2.846807 3.005118 5.880218 2.437603 3.845828 15 C 3.713957 3.809510 5.602708 2.953994 5.054484 16 C 1.739227 4.226499 7.165269 2.936831 4.253462 17 C 1.715645 6.333183 9.533579 4.989823 5.907252 18 C 2.544164 6.350739 8.788960 4.087579 5.319839 19 C 8.191737 11.585374 12.277392 8.000596 9.147702 20 C 3.984101 7.636903 9.491652 4.767229 6.026742 21 C 4.701938 8.724128 10.845387 6.088015 7.015519 22 C 6.076177 9.952146 11.645660 6.976769 7.926037 23 C 6.766936 10.225343 11.234373 6.785333 7.978290 24 C 6.296834 9.319151 9.932595 5.629266 7.121594 25 C 4.981376 7.998223 8.991261 4.490497 6.098652 26 C 5.264117 2.376506 3.625599 2.355830 3.031730 27 C 6.424614 3.626148 2.347877 2.644995 3.670400 28 C 7.593754 4.080620 1.342404 4.030842 4.694640 29 C 7.837043 3.618075 2.350862 4.943848 5.175481 30 C 6.921525 2.344410 3.608583 4.795246 4.741712 31 C 5.601317 1.355843 4.067448 3.684122 3.708323 32 H 7.961634 6.964910 6.894126 4.785968 3.122995 33 H 6.809742 3.481298 4.997125 4.259789 2.137417 34 H 4.125330 4.784204 5.738989 0.976098 3.194944 35 H 2.841069 2.285431 6.228152 3.355449 4.122075 36 H 2.450706 7.243502 10.613162 6.054025 6.831934 37 H 4.426385 8.729234 11.369779 6.586734 7.261671 38 H 6.774439 10.812874 12.692626 7.997342 8.772189 39 H 7.122226 9.762997 9.776581 5.818648 7.453575 40 H 4.923350 7.380901 7.984175 3.642950 5.606117 41 H 6.564017 4.514536 2.591589 2.244418 3.771278 42 H 8.870663 4.506118 2.593718 5.987702 6.145288 43 H 7.360211 2.554761 4.508857 5.764766 5.474643 44 H 4.171225 2.314665 6.133920 3.360097 2.074314 45 H 3.487258 3.835872 6.773922 2.734579 2.039427 46 H 4.210567 4.650109 5.476342 2.614861 5.171399 47 H 3.463035 4.391714 6.578292 3.937514 5.959695 48 H 4.607910 3.471208 4.885853 3.353686 5.266326 6 7 8 9 10 6 N 0.000000 7 N 2.263857 0.000000 8 N 4.404559 6.401499 0.000000 9 N 9.142211 11.206562 7.634434 0.000000 10 C 1.321529 1.358113 5.694581 9.889869 0.000000 11 C 2.204613 1.320304 5.649031 11.305495 2.084989 12 C 2.428572 3.601890 3.372683 10.051972 3.467957 13 C 3.305872 4.411325 2.974112 10.022643 4.294124 14 C 4.602236 5.897888 2.479769 10.055982 5.722477 15 C 5.737913 6.932048 3.176071 10.368421 6.780684 16 C 4.682167 6.415453 1.304007 8.895282 5.955407 17 C 5.982349 8.015041 2.306382 7.761603 7.299308 18 C 5.193345 7.332004 1.378444 6.864117 6.495277 19 C 8.204695 10.331121 6.489027 1.162737 9.038976 20 C 5.577557 7.819440 2.462765 5.394591 6.789954 21 C 6.478157 8.738083 3.731564 4.833375 7.645649 22 C 7.205693 9.455290 4.877155 3.511054 8.259936 23 C 7.145372 9.343117 5.091157 2.592507 8.102003 24 C 6.334326 8.484600 4.252570 3.511769 7.292652 25 C 5.500234 7.685109 2.871647 4.834928 6.597023 26 C 4.060019 4.394102 4.432407 11.362198 4.690068 27 C 4.442943 4.491769 5.192198 11.535006 4.818509 28 C 5.538035 5.086134 6.542029 12.850757 5.683129 29 C 6.231134 5.565892 7.214519 13.938346 6.366575 30 C 5.965096 5.482919 6.693398 13.805834 6.269381 31 C 4.948238 4.919090 5.367016 12.583619 5.482093 32 H 2.100110 2.150037 6.306414 9.572195 1.081642 33 H 3.233404 2.147373 6.153613 12.257717 3.145106 34 H 3.204543 4.969737 1.936399 8.174806 4.330144 35 H 5.082623 6.146981 3.322682 10.951000 6.146746 36 H 6.849546 8.905048 3.349751 7.715552 8.150580 37 H 6.836719 9.058623 4.070893 5.637486 8.031850 38 H 8.030757 10.262664 5.835805 3.491539 9.052812 39 H 6.606668 8.633980 4.893394 3.493423 7.441330 40 H 5.103345 7.175700 2.524682 5.649551 6.176372 41 H 4.223885 4.531606 4.936355 10.729020 4.603578 42 H 7.181779 6.296479 8.288027 14.940883 7.197323 43 H 6.760640 6.164412 7.452849 14.716521 7.042139 44 H 3.255427 3.965866 4.095181 10.989389 4.116908 45 H 2.504262 4.183696 2.759086 9.233287 3.737261 46 H 5.633025 6.946860 2.995836 9.644473 6.654541 47 H 6.631002 7.923328 3.472038 10.542571 7.737891 48 H 6.095526 6.953089 4.183418 11.332896 6.997851 11 12 13 14 15 11 C 0.000000 12 C 2.526418 0.000000 13 C 3.378714 1.554316 0.000000 14 C 4.798769 2.545617 1.566165 0.000000 15 C 5.891122 3.919079 2.562466 1.534372 0.000000 16 C 5.446239 2.968553 2.522741 1.504078 2.481405 17 C 7.207010 4.788729 4.820041 3.915380 4.673718 18 C 6.656389 4.384631 4.273726 3.672000 4.349769 19 C 10.343637 8.973606 8.938447 8.924933 9.268096 20 C 7.362492 5.365128 5.287629 4.935434 5.481956 21 C 8.347435 6.404425 6.530569 6.147174 6.773145 22 C 9.223538 7.486113 7.598776 7.346026 7.888912 23 C 9.226343 7.682657 7.637319 7.547093 7.938358 24 C 8.342635 6.840599 6.607303 6.602294 6.875395 25 C 7.369432 5.641438 5.351184 5.239981 5.564912 26 C 3.314845 2.517264 1.524737 2.537353 2.998962 27 C 3.716867 3.583166 2.533414 3.623802 3.667678 28 C 4.391334 4.725096 3.809002 4.771784 4.661247 29 C 4.718691 5.085299 4.352860 5.125694 5.099260 30 C 4.402535 4.398003 3.850950 4.423519 4.639396 31 C 3.707586 3.113821 2.564310 3.125980 3.617530 32 H 3.129297 4.453961 5.221469 6.624064 7.630801 33 H 1.081152 2.864431 3.577496 4.878203 5.912955 34 H 4.339517 2.647425 1.923290 2.490926 3.091340 35 H 4.927977 2.741136 2.169336 1.093831 2.155611 36 H 8.128146 5.747980 5.879695 4.951656 5.672330 37 H 8.589381 6.552414 6.818741 6.311697 7.050872 38 H 10.059122 8.345799 8.559743 8.277256 8.868567 39 H 8.592553 7.300742 6.951012 7.079396 7.217528 40 H 6.822950 5.156442 4.636042 4.615628 4.791571 41 H 3.983794 3.820019 2.723276 3.864248 3.821500 42 H 5.552187 6.133254 5.436687 6.176828 6.063717 43 H 5.060454 5.079267 4.700097 5.097781 5.351557 44 H 2.735084 1.091573 2.188652 2.823427 4.232699 45 H 3.304415 1.091524 2.178032 2.725146 4.171926 46 H 6.057564 4.220445 2.781565 2.168353 1.092273 47 H 6.848019 4.713870 3.515108 2.173236 1.093214 48 H 5.879184 4.242307 2.829686 2.174560 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433923 0.000000 18 C 2.229658 1.371761 0.000000 19 C 7.742009 6.612527 5.701407 0.000000 20 C 3.597047 2.535934 1.469662 4.231863 0.000000 21 C 4.722567 3.030726 2.503111 3.718703 1.402599 22 C 5.979097 4.407850 3.774711 2.452766 2.424634 23 C 6.328470 5.207944 4.271650 1.429773 2.802092 24 C 5.544512 4.942876 3.764123 2.453937 2.424501 25 C 4.160796 3.762382 2.486311 3.720497 1.401936 26 C 3.864728 6.248255 5.760354 10.306289 6.770238 27 C 4.874375 7.241557 6.560302 10.544323 7.379713 28 C 6.129349 8.534127 7.913305 11.880787 8.760028 29 C 6.578582 8.991235 8.557963 12.928565 9.555597 30 C 5.872742 8.218691 7.967898 12.745009 9.100973 31 C 4.530565 6.856478 6.614544 11.502154 7.771366 32 H 6.733797 7.884856 6.993742 8.814803 7.074920 33 H 5.736280 7.638383 7.218038 11.267157 8.070870 34 H 2.448000 4.199304 3.183638 7.112998 3.792274 35 H 2.119210 4.261676 4.332103 9.806189 5.702707 36 H 3.492948 1.080453 2.214598 6.606329 2.938886 37 H 4.828176 2.744645 2.729259 4.584368 2.162239 38 H 6.867439 5.072755 4.649476 2.672991 3.408419 39 H 6.187036 5.881870 4.633923 2.675490 3.408095 40 H 3.781149 4.031339 2.685473 4.595280 2.151072 41 H 4.891873 7.140046 6.282718 9.781481 6.915645 42 H 7.643157 10.058123 9.634682 13.946911 10.626271 43 H 6.517143 8.777533 8.668261 13.637463 9.876005 44 H 3.394721 5.155521 5.019981 9.895260 6.139118 45 H 2.546061 3.918287 3.532876 8.140460 4.482116 46 H 2.767434 4.801781 4.194465 8.581589 5.091493 47 H 2.691505 4.482218 4.396030 9.433952 5.581970 48 H 3.436090 5.707042 5.406240 10.248475 6.530579 21 22 23 24 25 21 C 0.000000 22 C 1.385250 0.000000 23 C 2.412053 1.402312 0.000000 24 C 2.788423 2.425920 1.401354 0.000000 25 C 2.414223 2.789054 2.412463 1.386291 0.000000 26 C 8.040152 9.083829 9.044047 7.937831 6.725710 27 C 8.708895 9.619432 9.380357 8.161079 7.074252 28 C 10.092390 11.003441 10.740530 9.499576 8.436635 29 C 10.851359 11.862086 11.725791 10.539549 9.395320 30 C 10.331142 11.441523 11.467862 10.376085 9.143409 31 C 8.976104 10.110020 10.197152 9.157356 7.893424 32 H 7.834520 8.279582 8.020297 7.270447 6.767943 33 H 9.086533 10.045657 10.101174 9.196617 8.144470 34 H 5.118385 6.011667 5.860178 4.744584 3.555094 35 H 6.802753 8.073494 8.405170 7.548183 6.172789 36 H 2.933755 4.253111 5.274221 5.284134 4.287457 37 H 1.085268 2.133743 3.390359 3.873422 3.402553 38 H 2.148177 1.084718 2.157569 3.407887 3.873734 39 H 3.873191 3.408196 2.156875 1.084780 2.148777 40 H 3.395806 3.873247 3.396114 2.144003 1.084214 41 H 8.262485 9.058422 8.688088 7.417138 6.431525 42 H 11.928936 12.928744 12.763766 11.557024 10.434472 43 H 11.059591 12.222166 12.331724 11.285912 10.020612 44 H 7.100620 8.259470 8.575952 7.800155 6.564291 45 H 5.418636 6.523431 6.829880 6.113619 4.921387 46 H 6.449128 7.436106 7.314914 6.155721 4.925230 47 H 6.781428 7.936544 8.090098 7.122311 5.810575 48 H 7.836152 8.939447 8.940924 7.827329 6.544654 26 27 28 29 30 26 C 0.000000 27 C 1.395722 0.000000 28 C 2.410309 1.386846 0.000000 29 C 2.828250 2.430058 1.386618 0.000000 30 C 2.445376 2.787426 2.383857 1.391370 0.000000 31 C 1.396555 2.381182 2.725071 2.396378 1.385504 32 H 5.665913 5.662563 6.503480 7.275236 7.278601 33 H 3.139151 3.624358 4.039276 4.063736 3.625630 34 H 3.196633 3.610884 4.996481 5.879204 5.636807 35 H 2.762833 4.041792 4.999863 5.055237 4.101518 36 H 7.302413 8.317679 9.604984 10.031318 9.214081 37 H 8.338759 9.148585 10.518770 11.163721 10.519069 38 H 10.060890 10.641911 12.028007 12.857117 12.390463 39 H 8.164356 8.203327 9.488120 10.620717 10.598803 40 H 5.908774 6.141158 7.480883 8.488614 8.328629 41 H 2.146758 1.082756 2.148982 3.406026 3.870104 42 H 3.912181 3.406021 2.147892 1.084150 2.165315 43 H 3.412418 3.871375 3.382019 2.165302 1.084502 44 H 2.731798 3.977547 4.915214 4.971721 4.040301 45 H 3.461916 4.492338 5.717425 6.137824 5.430866 46 H 3.321772 3.654288 4.736345 5.440946 5.223101 47 H 4.009399 4.730063 5.643547 5.964104 5.409463 48 H 2.667178 3.194464 3.932066 4.239267 3.850498 31 32 33 34 35 31 C 0.000000 32 H 6.524746 0.000000 33 H 3.130410 4.160430 0.000000 34 H 4.436217 4.961370 4.918805 0.000000 35 H 2.829622 7.122083 4.807753 3.491534 0.000000 36 H 7.854176 8.684182 8.566863 5.240937 5.205222 37 H 9.141051 8.285782 9.266678 5.644586 6.813821 38 H 11.043151 9.027540 10.886807 7.034069 8.942177 39 H 9.456801 7.333292 9.467625 5.032578 8.087883 40 H 7.137808 6.419512 7.555202 2.773400 5.631589 41 H 3.369272 5.306511 4.164263 3.169021 4.522604 42 H 3.390759 8.064424 4.831123 6.932997 6.062692 43 H 2.135886 8.071274 4.152006 6.558036 4.572757 44 H 2.798357 5.152473 2.703220 3.636605 2.573459 45 H 4.102521 4.584046 3.799198 2.550673 3.013443 46 H 4.246719 7.398390 6.230288 2.668609 3.062581 47 H 4.430383 8.582727 6.842568 3.902233 2.517502 48 H 3.066776 7.894097 5.736741 3.762028 2.475957 36 37 38 39 40 36 H 0.000000 37 H 2.317983 0.000000 38 H 4.715563 2.459248 0.000000 39 H 6.297739 4.958148 4.302735 0.000000 40 H 4.757739 4.298722 4.957937 2.474856 0.000000 41 H 8.217065 8.813186 10.102617 7.357672 5.453865 42 H 11.094223 12.247029 13.929008 11.596982 9.507530 43 H 9.723535 11.164075 13.139740 11.561023 9.247600 44 H 6.048477 7.108657 9.066074 8.316513 6.122549 45 H 4.825246 5.513596 7.340363 6.689026 4.611846 46 H 5.812386 6.885272 8.462422 6.381732 4.043651 47 H 5.371671 6.969399 8.867563 7.539955 5.150945 48 H 6.702620 8.115179 9.929372 8.093436 5.706184 41 42 43 44 45 41 H 0.000000 42 H 4.290899 0.000000 43 H 4.954123 2.524705 0.000000 44 H 4.461990 5.971358 4.520409 0.000000 45 H 4.568601 7.196853 6.079830 1.773431 0.000000 46 H 3.496166 6.396424 6.057766 4.768079 4.401698 47 H 4.900029 6.878689 5.988661 4.921900 4.817674 48 H 3.559585 5.136576 4.546761 4.419727 4.732946 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.773918 1.771702 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301292 0.0723275 0.0655008 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.8309750361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000865 0.000376 -0.000721 Rot= 1.000000 -0.000022 0.000003 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 856 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2972 2794. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976376 A.U. after 8 cycles NFock= 8 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 0.000056784 0.000062400 0.000041124 2 9 -0.000016870 0.000049084 -0.000015362 3 9 -0.000023345 0.000010485 0.000012287 4 8 0.000009620 0.000093291 -0.000038599 5 7 -0.000060255 -0.000070380 0.000007842 6 7 0.000030121 0.000027458 -0.000110755 7 7 0.000009812 -0.000071521 0.000004834 8 7 -0.000040894 -0.000063992 0.000052871 9 7 -0.000024934 0.000075985 0.000097480 10 6 0.000091057 0.000070857 0.000096590 11 6 -0.000026865 0.000073228 -0.000012108 12 6 0.000005753 0.000105646 0.000031090 13 6 0.000087717 -0.000062056 -0.000024557 14 6 -0.000051483 -0.000069563 0.000028453 15 6 -0.000028287 -0.000013893 -0.000017043 16 6 -0.000155367 -0.000050643 -0.000008270 17 6 -0.000022460 -0.000058383 0.000002654 18 6 -0.000009522 0.000039887 0.000000499 19 6 0.000050231 -0.000147129 -0.000216349 20 6 -0.000021128 0.000015509 -0.000000162 21 6 -0.000013495 -0.000010603 0.000050751 22 6 -0.000051823 0.000036458 -0.000010568 23 6 -0.000017294 0.000059601 0.000109702 24 6 0.000021603 0.000000787 -0.000029082 25 6 0.000045489 -0.000026092 -0.000008947 26 6 0.000011527 0.000050075 -0.000018564 27 6 -0.000003711 0.000009634 0.000012280 28 6 0.000048781 -0.000015399 -0.000047109 29 6 -0.000026175 0.000013508 0.000026618 30 6 -0.000009916 0.000009834 -0.000000187 31 6 0.000024719 -0.000026034 -0.000061467 32 1 0.000006398 0.000000528 0.000005208 33 1 0.000000676 -0.000013492 0.000002145 34 1 0.000108866 -0.000032226 0.000033931 35 1 0.000010994 -0.000062190 0.000027762 36 1 -0.000008840 -0.000009285 -0.000001353 37 1 0.000001122 -0.000007776 0.000005529 38 1 -0.000011154 0.000004131 0.000004662 39 1 0.000008789 0.000000119 -0.000009574 40 1 0.000009086 -0.000002184 0.000003250 41 1 -0.000006557 -0.000004292 0.000006480 42 1 0.000005349 -0.000000204 -0.000004685 43 1 0.000000206 0.000000731 -0.000002347 44 1 -0.000008064 -0.000024170 0.000009397 45 1 -0.000011078 0.000026729 -0.000022932 46 1 -0.000005028 0.000001495 -0.000004399 47 1 0.000009937 0.000009944 -0.000003643 48 1 -0.000000089 -0.000005895 -0.000005378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216349 RMS 0.000046111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335713 RMS 0.000048817 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= 5.60D-07 DEPred=-5.86D-07 R=-9.56D-01 Trust test=-9.56D-01 RLast= 8.70D-03 DXMaxT set to 5.39D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00246 0.00309 0.00523 0.00756 0.00911 Eigenvalues --- 0.01101 0.01160 0.01296 0.01499 0.01598 Eigenvalues --- 0.01704 0.01751 0.01790 0.01905 0.02055 Eigenvalues --- 0.02068 0.02114 0.02131 0.02138 0.02169 Eigenvalues --- 0.02173 0.02174 0.02178 0.02200 0.02204 Eigenvalues --- 0.02210 0.02228 0.02233 0.02243 0.02246 Eigenvalues --- 0.02255 0.02260 0.02331 0.02436 0.02448 Eigenvalues --- 0.02511 0.03022 0.03836 0.04187 0.04593 Eigenvalues --- 0.05051 0.05395 0.05511 0.05566 0.05616 Eigenvalues --- 0.05893 0.06888 0.07879 0.09592 0.12717 Eigenvalues --- 0.15498 0.15808 0.15947 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16041 0.16306 0.17173 Eigenvalues --- 0.18753 0.18810 0.20307 0.21982 0.22023 Eigenvalues --- 0.22210 0.22558 0.22990 0.23444 0.23533 Eigenvalues --- 0.23811 0.23947 0.24523 0.24877 0.24987 Eigenvalues --- 0.24994 0.24999 0.25046 0.25189 0.25258 Eigenvalues --- 0.26811 0.27448 0.28309 0.29047 0.29550 Eigenvalues --- 0.30376 0.30929 0.33325 0.34421 0.34482 Eigenvalues --- 0.34536 0.34581 0.34609 0.34794 0.35324 Eigenvalues --- 0.35364 0.35414 0.35449 0.35486 0.35492 Eigenvalues --- 0.35630 0.35753 0.35819 0.35865 0.35974 Eigenvalues --- 0.36414 0.38473 0.41050 0.41608 0.42338 Eigenvalues --- 0.42903 0.43155 0.44876 0.45400 0.46409 Eigenvalues --- 0.46614 0.46699 0.46865 0.46924 0.47478 Eigenvalues --- 0.47643 0.48000 0.48304 0.49884 0.51988 Eigenvalues --- 0.52433 0.53534 0.54172 0.56319 0.59136 Eigenvalues --- 0.62864 0.64143 1.26047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.13671319D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46652 0.44489 -0.12448 3.00000 -0.91975 RFO-DIIS coefs: -0.64182 -0.38566 -0.83971 Iteration 1 RMS(Cart)= 0.00257913 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28666 0.00000 0.00049 -0.00066 -0.00017 3.28649 R2 3.24210 -0.00001 -0.00004 0.00009 0.00005 3.24215 R3 2.56217 0.00002 0.00004 0.00005 0.00009 2.56226 R4 2.53678 -0.00003 -0.00022 0.00009 -0.00014 2.53664 R5 2.64895 0.00006 -0.00004 -0.00016 -0.00020 2.64874 R6 1.84456 0.00003 -0.00040 0.00044 0.00005 1.84460 R7 2.55141 0.00003 0.00018 -0.00021 -0.00003 2.55138 R8 2.54574 0.00004 0.00013 -0.00010 0.00003 2.54578 R9 2.72894 0.00005 -0.00003 -0.00018 -0.00021 2.72873 R10 2.49733 0.00002 -0.00004 0.00008 0.00004 2.49737 R11 2.56646 -0.00001 0.00000 -0.00005 -0.00005 2.56641 R12 2.49501 0.00005 -0.00003 -0.00000 -0.00003 2.49498 R13 2.46422 0.00002 -0.00020 0.00024 0.00005 2.46427 R14 2.60488 0.00001 -0.00001 -0.00001 -0.00002 2.60486 R15 2.19725 0.00001 0.00000 -0.00004 -0.00003 2.19722 R16 2.04401 0.00001 0.00002 -0.00000 0.00002 2.04403 R17 2.04308 -0.00001 -0.00001 0.00004 0.00003 2.04312 R18 2.93723 0.00010 0.00024 -0.00024 -0.00001 2.93723 R19 2.06277 -0.00001 -0.00005 0.00009 0.00004 2.06281 R20 2.06268 -0.00003 -0.00002 0.00008 0.00006 2.06274 R21 2.95962 0.00034 0.00031 -0.00031 -0.00000 2.95962 R22 2.88133 0.00012 0.00033 -0.00029 0.00004 2.88138 R23 2.89954 0.00002 -0.00001 0.00001 0.00000 2.89955 R24 2.84230 0.00012 -0.00005 0.00009 0.00003 2.84233 R25 2.06704 -0.00005 -0.00002 0.00004 0.00002 2.06706 R26 2.06410 -0.00001 -0.00002 0.00003 0.00000 2.06410 R27 2.06588 -0.00001 -0.00003 0.00003 -0.00000 2.06587 R28 2.06496 0.00000 0.00001 0.00000 0.00002 2.06497 R29 2.59225 -0.00001 0.00003 -0.00003 -0.00001 2.59225 R30 2.04176 0.00001 0.00001 -0.00001 0.00000 2.04176 R31 2.77726 -0.00000 -0.00002 -0.00002 -0.00004 2.77722 R32 2.70188 -0.00003 -0.00005 0.00009 0.00003 2.70191 R33 2.65053 0.00003 0.00003 -0.00006 -0.00003 2.65050 R34 2.64928 0.00005 0.00008 -0.00011 -0.00003 2.64924 R35 2.61774 -0.00003 -0.00004 -0.00002 -0.00005 2.61769 R36 2.05086 -0.00000 0.00001 0.00001 0.00002 2.05088 R37 2.64999 0.00006 0.00007 -0.00006 0.00001 2.65000 R38 2.04982 0.00001 0.00002 0.00000 0.00002 2.04984 R39 2.64817 0.00002 0.00005 -0.00008 -0.00003 2.64814 R40 2.61971 -0.00003 -0.00006 0.00004 -0.00003 2.61968 R41 2.04994 0.00001 0.00003 -0.00001 0.00002 2.04996 R42 2.04887 -0.00000 0.00000 0.00001 0.00001 2.04888 R43 2.63753 0.00001 0.00008 -0.00012 -0.00004 2.63750 R44 2.63911 0.00006 0.00003 -0.00001 0.00002 2.63912 R45 2.62076 0.00003 0.00005 0.00000 0.00005 2.62081 R46 2.04611 0.00000 -0.00001 0.00001 -0.00001 2.04611 R47 2.62033 0.00000 0.00007 -0.00007 -0.00001 2.62032 R48 2.62931 -0.00002 -0.00009 0.00011 0.00002 2.62933 R49 2.04875 0.00000 0.00002 -0.00003 -0.00001 2.04874 R50 2.61822 -0.00001 0.00002 -0.00007 -0.00005 2.61818 R51 2.04941 0.00000 -0.00000 0.00001 0.00001 2.04942 A1 1.56336 0.00005 -0.00010 0.00019 0.00009 1.56345 A2 1.86035 0.00020 0.00085 -0.00084 0.00001 1.86036 A3 1.91356 -0.00007 -0.00032 0.00020 -0.00013 1.91343 A4 2.10626 0.00006 -0.00041 0.00077 0.00036 2.10661 A5 2.26277 0.00001 0.00070 -0.00090 -0.00020 2.26257 A6 1.78580 0.00010 0.00045 -0.00020 0.00025 1.78605 A7 1.78420 0.00005 0.00034 -0.00012 0.00022 1.78442 A8 1.96202 0.00003 -0.00016 0.00022 0.00006 1.96208 A9 2.01240 -0.00008 -0.00045 0.00015 -0.00029 2.01210 A10 2.12071 0.00004 0.00027 -0.00012 0.00015 2.12086 A11 2.15005 0.00004 0.00018 -0.00003 0.00015 2.15020 A12 1.92881 -0.00000 -0.00002 -0.00003 -0.00005 1.92876 A13 2.14608 -0.00001 -0.00009 0.00006 -0.00004 2.14604 A14 2.20826 0.00001 0.00012 -0.00003 0.00009 2.20835 A15 1.96911 -0.00000 -0.00023 0.00012 -0.00011 1.96900 A16 1.90222 0.00001 0.00054 -0.00065 -0.00011 1.90211 A17 1.85450 0.00000 -0.00017 0.00043 0.00026 1.85476 A18 1.92683 -0.00001 -0.00009 -0.00012 -0.00021 1.92662 A19 1.91234 0.00001 0.00010 0.00007 0.00017 1.91251 A20 1.89633 -0.00001 -0.00016 0.00018 0.00002 1.89635 A21 1.92007 -0.00004 -0.00002 0.00019 0.00017 1.92023 A22 1.92529 0.00010 -0.00024 0.00035 0.00010 1.92539 A23 1.87005 -0.00004 0.00003 -0.00006 -0.00003 1.87002 A24 1.90813 0.00004 0.00019 -0.00016 0.00003 1.90816 A25 1.91420 -0.00002 -0.00007 -0.00015 -0.00022 1.91398 A26 1.92588 -0.00004 0.00011 -0.00016 -0.00005 1.92583 A27 1.94550 -0.00007 -0.00012 0.00004 -0.00008 1.94543 A28 1.92840 0.00025 0.00010 -0.00002 0.00007 1.92848 A29 1.88432 -0.00006 0.00014 -0.00025 -0.00011 1.88421 A30 1.91116 -0.00010 0.00016 -0.00018 -0.00003 1.91113 A31 1.90337 0.00004 -0.00003 0.00009 0.00006 1.90343 A32 1.88993 -0.00008 -0.00025 0.00034 0.00009 1.89001 A33 1.92240 0.00000 -0.00002 -0.00016 -0.00018 1.92221 A34 1.92816 -0.00001 -0.00003 0.00014 0.00011 1.92828 A35 1.93050 0.00001 -0.00001 0.00008 0.00006 1.93057 A36 1.89723 0.00000 0.00007 -0.00007 0.00001 1.89724 A37 1.89467 -0.00001 0.00001 -0.00008 -0.00007 1.89460 A38 1.89001 -0.00000 -0.00001 0.00008 0.00007 1.89007 A39 1.98141 -0.00006 0.00010 -0.00015 -0.00007 1.98135 A40 2.13940 -0.00004 -0.00061 0.00103 0.00040 2.13981 A41 2.16207 0.00011 0.00056 -0.00088 -0.00033 2.16175 A42 1.92841 -0.00003 -0.00005 -0.00002 -0.00007 1.92834 A43 2.10736 0.00001 0.00020 -0.00021 -0.00001 2.10735 A44 2.24709 0.00002 -0.00014 0.00022 0.00008 2.24717 A45 1.98949 0.00001 0.00023 -0.00024 -0.00001 1.98948 A46 2.08852 -0.00002 -0.00014 0.00010 -0.00004 2.08848 A47 2.20506 0.00000 -0.00009 0.00014 0.00005 2.20511 A48 2.11611 0.00000 0.00007 -0.00005 0.00002 2.11613 A49 2.09328 -0.00002 -0.00012 0.00011 -0.00001 2.09328 A50 2.07379 0.00001 0.00005 -0.00006 -0.00002 2.07377 A51 2.10923 -0.00002 -0.00004 0.00004 -0.00000 2.10923 A52 2.09743 0.00002 -0.00001 0.00000 -0.00001 2.09742 A53 2.07635 0.00000 0.00005 -0.00005 0.00001 2.07636 A54 2.09144 -0.00000 0.00001 0.00005 0.00006 2.09150 A55 2.10076 -0.00001 0.00001 0.00001 0.00003 2.10078 A56 2.09094 0.00001 -0.00002 -0.00006 -0.00008 2.09086 A57 2.09449 0.00004 0.00001 0.00010 0.00011 2.09460 A58 2.09732 -0.00006 -0.00002 0.00001 -0.00001 2.09731 A59 2.09137 0.00002 0.00001 -0.00011 -0.00010 2.09127 A60 2.09193 -0.00002 -0.00001 0.00008 0.00007 2.09200 A61 2.09114 0.00001 -0.00002 -0.00006 -0.00008 2.09106 A62 2.10011 0.00000 0.00003 -0.00002 0.00001 2.10013 A63 2.10856 0.00000 -0.00002 0.00001 -0.00001 2.10855 A64 2.08159 0.00001 -0.00012 0.00012 0.00000 2.08159 A65 2.09301 -0.00001 0.00014 -0.00013 0.00001 2.09302 A66 2.09907 -0.00007 0.00000 0.00001 0.00001 2.09908 A67 2.14145 0.00011 0.00013 -0.00017 -0.00005 2.14140 A68 2.04255 -0.00004 -0.00012 0.00015 0.00004 2.04258 A69 2.09516 0.00002 0.00012 -0.00014 -0.00001 2.09514 A70 2.08561 -0.00002 -0.00008 -0.00003 -0.00011 2.08550 A71 2.10241 -0.00000 -0.00004 0.00017 0.00013 2.10254 A72 2.07142 0.00001 0.00012 -0.00006 0.00006 2.07148 A73 2.07600 0.00000 0.00002 -0.00004 -0.00002 2.07598 A74 2.13576 -0.00001 -0.00013 0.00010 -0.00004 2.13573 A75 2.06321 0.00001 0.00008 -0.00004 0.00004 2.06325 A76 2.09903 -0.00001 -0.00016 0.00009 -0.00007 2.09896 A77 2.12095 0.00000 0.00008 -0.00005 0.00003 2.12098 A78 2.08226 0.00000 -0.00001 -0.00001 -0.00002 2.08224 A79 2.12043 -0.00000 0.00006 -0.00001 0.00005 2.12048 A80 2.08049 0.00000 -0.00005 0.00002 -0.00003 2.08046 A81 2.08394 0.00005 0.00011 -0.00014 -0.00003 2.08391 A82 2.05182 -0.00006 -0.00017 0.00020 0.00003 2.05185 A83 2.14743 0.00002 0.00006 -0.00006 -0.00001 2.14743 A84 3.14295 -0.00023 -0.00225 -0.00287 -0.00512 3.13783 A85 3.14543 -0.00012 -0.00128 -0.00099 -0.00227 3.14316 D1 0.00106 -0.00003 -0.00073 0.00042 -0.00031 0.00075 D2 3.11751 -0.00004 -0.00005 0.00019 0.00013 3.11764 D3 0.00624 0.00004 0.00060 -0.00026 0.00034 0.00658 D4 -3.11017 0.00001 0.00040 -0.00021 0.00019 -3.10997 D5 1.23756 0.00003 -0.00515 0.00640 0.00125 1.23881 D6 -0.86888 -0.00005 -0.00522 0.00626 0.00104 -0.86784 D7 -2.96576 -0.00004 -0.00523 0.00629 0.00106 -2.96471 D8 0.00270 0.00002 0.00039 -0.00034 0.00005 0.00275 D9 3.11070 0.00002 -0.00081 0.00148 0.00069 3.11139 D10 -0.00444 0.00000 -0.00016 0.00034 0.00018 -0.00426 D11 -3.13706 -0.00001 -0.00019 -0.00029 -0.00049 -3.13755 D12 -3.10851 -0.00000 0.00118 -0.00174 -0.00055 -3.10906 D13 0.04206 -0.00001 0.00115 -0.00238 -0.00122 0.04084 D14 -1.58376 0.00000 -0.00115 0.00145 0.00030 -1.58346 D15 2.55256 0.00001 -0.00127 0.00199 0.00072 2.55328 D16 0.51204 0.00001 -0.00126 0.00188 0.00062 0.51266 D17 1.51674 0.00000 -0.00263 0.00371 0.00109 1.51783 D18 -0.63013 0.00001 -0.00275 0.00426 0.00151 -0.62861 D19 -2.67064 0.00002 -0.00274 0.00415 0.00141 -2.66924 D20 -0.00019 -0.00003 -0.00052 0.00024 -0.00027 -0.00046 D21 3.13342 0.00000 -0.00011 0.00016 0.00005 3.13346 D22 -0.00236 0.00003 0.00043 -0.00005 0.00038 -0.00198 D23 -3.13581 0.00000 0.00001 0.00004 0.00005 -3.13576 D24 0.00397 -0.00002 -0.00014 -0.00018 -0.00032 0.00365 D25 3.13619 -0.00001 -0.00011 0.00049 0.00038 3.13657 D26 -0.00812 0.00002 0.00065 -0.00047 0.00019 -0.00793 D27 -3.12419 0.00003 0.00001 -0.00026 -0.00027 -3.12446 D28 0.01324 0.00001 -0.00018 0.00026 0.00008 0.01332 D29 3.13959 -0.00000 -0.00032 0.00020 -0.00012 3.13947 D30 0.89856 -0.00006 0.00107 0.00055 0.00162 0.90018 D31 3.01530 0.00006 0.00087 0.00100 0.00187 3.01717 D32 -1.15410 0.00003 0.00108 0.00061 0.00169 -1.15241 D33 3.03166 -0.00006 0.00154 -0.00030 0.00125 3.03291 D34 -1.13478 0.00007 0.00135 0.00015 0.00150 -1.13329 D35 0.97900 0.00003 0.00156 -0.00024 0.00132 0.98032 D36 -1.16367 -0.00007 0.00135 -0.00010 0.00125 -1.16242 D37 0.95307 0.00005 0.00116 0.00034 0.00150 0.95457 D38 3.06686 0.00002 0.00137 -0.00005 0.00132 3.06818 D39 -1.04765 0.00001 -0.00048 0.00108 0.00060 -1.04704 D40 1.08164 0.00002 -0.00030 0.00086 0.00057 1.08220 D41 -3.13778 0.00003 -0.00046 0.00111 0.00065 -3.13713 D42 3.12197 -0.00003 -0.00042 0.00073 0.00031 3.12228 D43 -1.03193 -0.00002 -0.00024 0.00051 0.00028 -1.03166 D44 1.03183 -0.00001 -0.00040 0.00076 0.00036 1.03219 D45 1.01529 -0.00001 -0.00052 0.00112 0.00060 1.01589 D46 -3.13862 0.00000 -0.00034 0.00090 0.00056 -3.13805 D47 -1.07485 0.00002 -0.00050 0.00115 0.00065 -1.07421 D48 -0.01893 0.00006 -0.00170 0.00245 0.00076 -0.01818 D49 3.13935 0.00007 -0.00209 0.00304 0.00094 3.14029 D50 2.06470 -0.00002 -0.00174 0.00256 0.00082 2.06552 D51 -1.06020 -0.00002 -0.00214 0.00314 0.00100 -1.05920 D52 -2.11544 -0.00001 -0.00148 0.00216 0.00068 -2.11476 D53 1.04285 -0.00001 -0.00188 0.00275 0.00086 1.04371 D54 1.00287 0.00010 0.00030 -0.00068 -0.00037 1.00249 D55 3.09908 0.00010 0.00037 -0.00077 -0.00041 3.09868 D56 -1.09166 0.00010 0.00032 -0.00053 -0.00021 -1.09187 D57 -1.13635 -0.00011 0.00015 -0.00055 -0.00039 -1.13675 D58 0.95987 -0.00011 0.00022 -0.00065 -0.00043 0.95944 D59 3.05231 -0.00011 0.00017 -0.00040 -0.00023 3.05208 D60 3.08170 0.00001 0.00039 -0.00091 -0.00052 3.08118 D61 -1.10527 0.00001 0.00045 -0.00100 -0.00055 -1.10582 D62 0.98717 0.00001 0.00041 -0.00076 -0.00036 0.98682 D63 2.36484 -0.00002 0.00016 -0.00238 -0.00222 2.36262 D64 -0.80452 -0.00003 0.00089 -0.00262 -0.00173 -0.80625 D65 -1.76897 -0.00000 0.00017 -0.00246 -0.00229 -1.77126 D66 1.34485 -0.00001 0.00090 -0.00270 -0.00180 1.34305 D67 0.30451 -0.00005 0.00008 -0.00226 -0.00218 0.30233 D68 -2.86485 -0.00006 0.00081 -0.00250 -0.00169 -2.86654 D69 -0.01217 -0.00003 -0.00037 0.00006 -0.00031 -0.01248 D70 -3.13732 -0.00002 -0.00022 0.00013 -0.00010 -3.13741 D71 3.10167 -0.00001 -0.00015 0.00000 -0.00015 3.10152 D72 -0.02348 0.00000 -0.00001 0.00007 0.00006 -0.02342 D73 2.86189 0.00002 -0.00073 0.00166 0.00093 2.86282 D74 -0.28222 0.00002 -0.00073 0.00160 0.00087 -0.28135 D75 -0.29699 0.00000 -0.00088 0.00158 0.00070 -0.29628 D76 2.84209 0.00000 -0.00089 0.00153 0.00064 2.84273 D77 3.12740 -0.00000 -0.00013 0.00008 -0.00005 3.12736 D78 -0.03475 0.00000 -0.00016 0.00008 -0.00008 -0.03483 D79 -0.01170 0.00000 -0.00012 0.00014 0.00001 -0.01169 D80 3.10933 0.00000 -0.00015 0.00013 -0.00002 3.10930 D81 -3.13054 -0.00000 0.00011 -0.00005 0.00006 -3.13048 D82 0.00342 0.00000 0.00019 -0.00014 0.00005 0.00347 D83 0.00860 -0.00000 0.00010 -0.00010 -0.00000 0.00860 D84 -3.14062 0.00000 0.00018 -0.00019 -0.00001 -3.14063 D85 0.00644 -0.00000 0.00005 -0.00011 -0.00006 0.00638 D86 3.13801 0.00000 0.00004 -0.00003 0.00001 3.13802 D87 -3.11484 -0.00000 0.00007 -0.00010 -0.00003 -3.11486 D88 0.01673 -0.00000 0.00007 -0.00002 0.00005 0.01678 D89 3.14041 0.00001 0.00008 0.00011 0.00019 3.14060 D90 0.00207 0.00000 0.00006 0.00004 0.00010 0.00217 D91 0.00878 0.00000 0.00009 0.00003 0.00012 0.00890 D92 -3.12956 -0.00000 0.00007 -0.00004 0.00002 -3.12953 D93 3.13973 -0.00001 -0.00011 -0.00008 -0.00019 3.13955 D94 0.00111 -0.00001 -0.00009 -0.00006 -0.00015 0.00096 D95 -0.00512 -0.00000 -0.00009 -0.00000 -0.00009 -0.00521 D96 3.13945 -0.00000 -0.00007 0.00002 -0.00005 3.13939 D97 -0.00029 0.00000 0.00001 0.00003 0.00004 -0.00025 D98 -3.13420 0.00000 -0.00008 0.00012 0.00005 -3.13416 D99 3.13831 0.00000 -0.00001 0.00002 0.00001 3.13832 D100 0.00440 -0.00000 -0.00009 0.00010 0.00001 0.00441 D101 -3.12645 -0.00000 -0.00010 0.00013 0.00002 -3.12643 D102 0.01152 0.00000 -0.00024 0.00020 -0.00004 0.01148 D103 -0.00063 -0.00000 0.00027 -0.00042 -0.00015 -0.00078 D104 3.13734 0.00000 0.00014 -0.00035 -0.00021 3.13713 D105 -0.01342 0.00002 -0.00009 0.00004 -0.00006 -0.01348 D106 3.12621 -0.00000 0.00003 -0.00008 -0.00005 3.12616 D107 -3.13883 0.00002 -0.00048 0.00060 0.00012 -3.13870 D108 0.00080 -0.00000 -0.00036 0.00049 0.00013 0.00093 D109 -3.14130 0.00000 -0.00007 0.00012 0.00006 -3.14125 D110 0.00007 0.00000 -0.00003 0.00014 0.00012 0.00019 D111 0.00395 -0.00000 0.00006 0.00006 0.00012 0.00407 D112 -3.13786 -0.00000 0.00010 0.00007 0.00018 -3.13768 D113 -3.14146 0.00000 -0.00011 0.00012 0.00002 -3.14145 D114 -0.00075 -0.00000 -0.00001 0.00003 0.00003 -0.00072 D115 0.00035 -0.00000 -0.00015 0.00010 -0.00004 0.00031 D116 3.14106 -0.00000 -0.00005 0.00001 -0.00003 3.14103 D117 -0.00019 -0.00000 0.00007 -0.00005 0.00001 -0.00018 D118 -3.14079 -0.00000 0.00017 -0.00014 0.00003 -3.14076 D119 -3.14089 -0.00000 -0.00004 0.00004 0.00000 -3.14089 D120 0.00170 -0.00000 0.00006 -0.00005 0.00001 0.00171 D121 3.13927 -0.00002 0.00031 -0.00037 -0.00005 3.13921 D122 -0.00040 0.00000 0.00019 -0.00025 -0.00006 -0.00045 D123 -0.00330 -0.00001 0.00021 -0.00028 -0.00007 -0.00336 D124 3.14023 0.00000 0.00009 -0.00016 -0.00007 3.14015 Item Value Threshold Converged? Maximum Force 0.000336 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.012782 0.000006 NO RMS Displacement 0.002579 0.000004 NO Predicted change in Energy=-1.326166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965368 7.969015 6.686533 2 9 0 -2.018153 10.805606 2.791497 3 9 0 2.369740 9.383536 -0.060394 4 8 0 1.083212 8.432142 4.455184 5 7 0 1.114520 11.195501 5.102913 6 7 0 2.094318 10.923245 5.991019 7 7 0 2.727871 12.590273 4.596850 8 7 0 -0.485039 7.382253 6.488870 9 7 0 3.762526 4.214992 11.986421 10 6 0 3.035518 11.784303 5.645739 11 6 0 1.511088 12.186617 4.281159 12 6 0 -0.113881 10.436482 5.104711 13 6 0 -0.057099 9.195762 4.170216 14 6 0 -1.351030 8.336368 4.370354 15 6 0 -1.358502 7.109733 3.448609 16 6 0 -1.470310 7.889617 5.801609 17 6 0 -2.182465 7.275716 8.046655 18 6 0 -0.860989 7.034595 7.768664 19 6 0 2.982567 4.696656 11.271172 20 6 0 0.127468 6.444072 8.681948 21 6 0 -0.104478 6.382425 10.063847 22 6 0 0.825522 5.808894 10.915319 23 6 0 2.019461 5.288389 10.395625 24 6 0 2.266628 5.353553 9.017800 25 6 0 1.327388 5.926452 8.174368 26 6 0 0.057767 9.650924 2.719519 27 6 0 1.175373 9.302872 1.959386 28 6 0 1.283512 9.734526 0.645843 29 6 0 0.310950 10.513960 0.038138 30 6 0 -0.808521 10.869074 0.784209 31 6 0 -0.914081 10.436696 2.096252 32 1 0 3.976701 11.836071 6.176273 33 1 0 0.888616 12.577989 3.488514 34 1 0 0.927408 8.011405 5.322087 35 1 0 -2.213845 8.965870 4.134197 36 1 0 -2.732338 7.065325 8.952610 37 1 0 -1.012322 6.803386 10.483895 38 1 0 0.639566 5.768367 11.983220 39 1 0 3.191198 4.952689 8.616243 40 1 0 1.514585 5.971141 7.107368 41 1 0 1.955384 8.698037 2.404484 42 1 0 0.430738 10.832941 -0.991074 43 1 0 -1.601600 11.476314 0.361787 44 1 0 -0.937118 11.092622 4.816034 45 1 0 -0.271121 10.111618 6.134871 46 1 0 -0.470381 6.499568 3.627511 47 1 0 -2.246330 6.498806 3.632037 48 1 0 -1.364011 7.416615 2.399865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910679 0.000000 3 F 8.716952 5.423022 0.000000 4 O 4.645902 4.244956 4.790693 0.000000 5 N 5.437238 3.912583 5.614137 2.838430 0.000000 6 N 5.900139 5.211833 6.250292 3.096243 1.350132 7 N 7.624682 5.382294 5.665804 4.473816 2.191892 8 N 2.556441 5.266912 7.419417 2.774448 4.361230 9 N 9.351260 12.704294 13.182544 9.037844 10.154906 10 C 7.186814 5.885927 6.226306 4.057819 2.081244 11 C 6.603987 4.072079 5.238667 3.782783 1.347166 12 C 4.089197 3.018852 5.827124 2.423282 1.443981 13 C 4.036681 2.887594 4.880867 1.401653 2.498314 14 C 2.847054 3.005825 5.879814 2.437602 3.845806 15 C 3.715445 3.811354 5.602059 2.953629 5.054311 16 C 1.739136 4.226571 7.165253 2.937289 4.254220 17 C 1.715673 6.332757 9.533610 4.990054 5.907660 18 C 2.544122 6.350728 8.789156 4.088056 5.321842 19 C 8.191775 11.585826 12.277898 8.001194 9.152704 20 C 3.984064 7.637021 9.491932 4.767747 6.029912 21 C 4.701937 8.724320 10.845675 6.088436 7.018726 22 C 6.076150 9.952392 11.645984 6.977190 7.929888 23 C 6.766952 10.225693 11.234824 6.785911 7.982837 24 C 6.296763 9.319393 9.933025 5.629889 7.126152 25 C 4.981312 7.998381 8.991619 4.491150 6.102624 26 C 5.263589 2.376535 3.625552 2.355737 3.030349 27 C 6.424238 3.626187 2.347877 2.644933 3.669811 28 C 7.593415 4.080691 1.342332 4.030807 4.693451 29 C 7.836591 3.618116 2.350783 4.943748 5.173217 30 C 6.920965 2.344450 3.608534 4.795138 4.738761 31 C 5.600706 1.355890 4.067400 3.684016 3.705539 32 H 7.962839 6.961095 6.891535 4.787605 3.123221 33 H 6.806112 3.475123 4.999300 4.261498 2.137427 34 H 4.125193 4.784117 5.738829 0.976123 3.197110 35 H 2.841289 2.285994 6.227221 3.355366 4.121612 36 H 2.450728 7.242865 10.613178 6.054210 6.832045 37 H 4.426403 8.729402 11.370028 6.587068 7.264234 38 H 6.774459 10.813188 12.692974 7.997740 8.775989 39 H 7.122171 9.763281 9.777076 5.819331 7.458470 40 H 4.923269 7.380992 7.984518 3.643719 5.609976 41 H 6.563628 4.514490 2.591761 2.244271 3.771723 42 H 8.870245 4.506180 2.593582 5.987594 6.142938 43 H 7.359580 2.554771 4.508825 5.764642 5.471238 44 H 4.167671 2.312956 6.134805 3.360075 2.074152 45 H 3.486266 3.835609 6.773888 2.734266 2.039544 46 H 4.212107 4.651503 5.475783 2.614103 5.171122 47 H 3.465324 4.393985 6.577523 3.937157 5.959676 48 H 4.609230 3.473692 4.884931 3.353287 5.265887 6 7 8 9 10 6 N 0.000000 7 N 2.263643 0.000000 8 N 4.409032 6.405155 0.000000 9 N 9.150324 11.217023 7.635210 0.000000 10 C 1.321550 1.358087 5.699407 9.900872 0.000000 11 C 2.204515 1.320288 5.651586 11.313127 2.085143 12 C 2.428707 3.601707 3.373717 10.054422 3.468147 13 C 3.305770 4.411437 2.974577 10.024504 4.294413 14 C 4.603141 5.897834 2.479594 10.056773 5.723344 15 C 5.738352 6.932043 3.174963 10.368157 6.781326 16 C 4.684586 6.416567 1.304033 8.895917 5.957797 17 C 5.985063 8.016051 2.306361 7.760974 7.301993 18 C 5.197640 7.335249 1.378432 6.864149 6.499946 19 C 8.212150 10.340243 6.489001 1.162720 9.048925 20 C 5.583242 7.824699 2.462710 5.394626 6.796572 21 C 6.483956 8.743434 3.731614 4.831954 7.652420 22 C 7.212154 9.461981 4.877138 3.509099 8.267894 23 C 7.152466 9.351211 5.091122 2.592506 8.111146 24 C 6.341338 8.492801 4.252385 3.513794 7.301817 25 C 5.506644 7.691976 2.871437 4.836398 6.605004 26 C 4.058208 4.392448 4.432777 11.364421 4.688397 27 C 4.441186 4.491489 5.192492 11.537822 4.817347 28 C 5.535464 5.084479 6.542318 12.853773 5.680675 29 C 6.227737 5.561874 7.214786 13.941013 6.362564 30 C 5.961567 5.477667 6.693708 13.807999 6.264882 31 C 4.945342 4.914743 5.367382 12.585536 5.478524 32 H 2.100223 2.150109 6.312000 9.585643 1.081652 33 H 3.233330 2.147422 6.155058 12.264319 3.145273 34 H 3.207485 4.973296 1.937066 8.177041 4.334009 35 H 5.083244 6.145804 3.322815 10.951954 6.146880 36 H 6.852093 8.905705 3.349748 7.714381 8.153055 37 H 6.841812 9.062803 4.071037 5.635294 8.037555 38 H 8.037136 10.269269 5.835859 3.487960 9.060670 39 H 6.613810 8.643083 4.893181 3.496958 7.451112 40 H 5.109370 7.182456 2.524336 5.651766 6.184048 41 H 4.223042 4.533510 4.936513 10.732053 4.604069 42 H 7.178110 6.292053 8.288272 14.943676 7.192860 43 H 6.756770 6.158002 7.453133 14.718450 7.036893 44 H 3.255593 3.965243 4.095070 10.991038 4.116876 45 H 2.504941 4.183682 2.760528 9.234779 3.737778 46 H 5.633184 6.947310 2.994449 9.644075 6.655298 47 H 6.631868 7.923352 3.470463 10.541247 7.738823 48 H 6.095316 6.952480 4.182551 11.332865 6.997731 11 12 13 14 15 11 C 0.000000 12 C 2.526209 0.000000 13 C 3.378865 1.554314 0.000000 14 C 4.798343 2.545643 1.566165 0.000000 15 C 5.890877 3.919057 2.562398 1.534374 0.000000 16 C 5.446532 2.968516 2.522821 1.504096 2.481396 17 C 7.206819 4.787955 4.819807 3.915540 4.674237 18 C 6.658285 4.384934 4.273840 3.671956 4.349256 19 C 10.350123 8.975457 8.938966 8.924621 9.266084 20 C 7.366015 5.366024 5.287872 4.935239 5.480789 21 C 8.350939 6.405349 6.530850 6.147166 6.772217 22 C 9.228078 7.487337 7.599100 7.345888 7.887578 23 C 9.232047 7.684255 7.637761 7.546806 7.936558 24 C 8.348495 6.842167 6.607674 6.601772 6.873254 25 C 7.374312 5.642731 5.351488 5.239479 5.562998 26 C 3.313699 2.517083 1.524758 2.537326 2.999174 27 C 3.717435 3.583339 2.533423 3.623481 3.667175 28 C 4.390908 4.725141 3.809030 4.771545 4.661038 29 C 4.716073 5.084943 4.352835 5.125640 5.099720 30 C 4.398314 4.397318 3.850929 4.423726 4.640491 31 C 3.703713 3.113061 2.564305 3.126315 3.618710 32 H 3.129470 4.454206 5.221785 6.625253 7.631698 33 H 1.081171 2.864114 3.577506 4.876988 5.912102 34 H 4.342420 2.648118 1.923217 2.490518 3.090035 35 H 4.926452 2.741249 2.169263 1.093843 2.155664 36 H 8.127531 5.746943 5.879368 4.951831 5.673044 37 H 8.591898 6.553030 6.818978 6.311905 7.050456 38 H 10.063559 8.347027 8.560106 8.277248 8.867419 39 H 8.599153 7.302492 6.951422 7.078750 7.215057 40 H 6.827856 5.157694 4.636295 4.614899 4.789314 41 H 3.986164 3.820376 2.723164 3.863654 3.820307 42 H 5.549417 6.132893 5.436658 6.176770 6.064194 43 H 5.055179 5.078374 4.700056 5.098103 5.352999 44 H 2.734342 1.091593 2.188514 2.822568 4.232118 45 H 3.304260 1.091555 2.178180 2.726030 4.172495 46 H 6.057722 4.220012 2.781149 2.168223 1.092275 47 H 6.847681 4.713958 3.515102 2.173317 1.093214 48 H 5.878638 4.242477 2.829757 2.174613 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.433983 0.000000 18 C 2.229717 1.371757 0.000000 19 C 7.742043 6.612611 5.701443 0.000000 20 C 3.597061 2.535945 1.469644 4.231919 0.000000 21 C 4.722689 3.030687 2.503098 3.718777 1.402585 22 C 5.979154 4.407810 3.774666 2.452865 2.424598 23 C 6.328497 5.208005 4.271669 1.429791 2.802130 24 C 5.544385 4.942900 3.764071 2.453929 2.424466 25 C 4.160662 3.762432 2.486277 3.720512 1.401919 26 C 3.864777 6.248091 5.760482 10.306794 6.770474 27 C 4.874383 7.241498 6.560454 10.544787 7.379952 28 C 6.129368 8.534095 7.913475 11.881269 8.760281 29 C 6.578576 8.991090 8.558063 12.929022 9.555790 30 C 5.872771 8.218459 7.967973 12.745489 9.101154 31 C 4.530637 6.856230 6.614632 11.502655 7.771568 32 H 6.736824 7.888631 6.999509 8.827092 7.082984 33 H 5.735484 7.636903 7.218727 11.272525 8.073168 34 H 2.448229 4.199503 3.184063 7.113568 3.792770 35 H 2.119299 4.262034 4.332366 9.806391 5.702916 36 H 3.492991 1.080453 2.214638 6.606547 2.938997 37 H 4.828401 2.744535 2.729257 4.584458 2.162230 38 H 6.867575 5.072722 4.649461 2.673056 3.408404 39 H 6.186870 5.881934 4.633891 2.675393 3.408077 40 H 3.780893 4.031421 2.685442 4.595275 2.151061 41 H 4.891766 7.139950 6.282787 9.781835 6.915793 42 H 7.643146 10.057993 9.634780 13.947347 10.626453 43 H 6.517154 8.777222 8.668286 13.637926 9.876144 44 H 3.393360 5.153307 5.019104 9.896521 6.139027 45 H 2.546843 3.917971 3.533453 8.141860 4.483009 46 H 2.767453 4.802340 4.193802 8.578980 5.089975 47 H 2.691395 4.482914 4.395215 9.431092 5.580279 48 H 3.436116 5.707535 5.405827 10.246512 6.529542 21 22 23 24 25 21 C 0.000000 22 C 1.385223 0.000000 23 C 2.412076 1.402318 0.000000 24 C 2.788358 2.425840 1.401336 0.000000 25 C 2.414184 2.788997 2.412483 1.386277 0.000000 26 C 8.040433 9.084150 9.044477 7.938187 6.725994 27 C 8.709152 9.619720 9.380762 8.161444 7.074554 28 C 10.092666 11.003749 10.740951 9.499953 8.436945 29 C 10.851590 11.862356 11.726174 10.539867 9.395563 30 C 10.331379 11.441806 11.468255 10.376393 9.143635 31 C 8.976366 10.110327 10.197565 9.157679 7.893667 32 H 7.842928 8.289473 8.031555 7.281598 6.777524 33 H 9.088798 10.048983 10.105705 9.201326 8.148171 34 H 5.118853 6.012128 5.860733 4.745101 3.555632 35 H 6.803262 8.073900 8.405369 7.548050 6.172631 36 H 2.933743 4.253141 5.274409 5.284323 4.287665 37 H 1.085278 2.133732 3.390385 3.873366 3.402525 38 H 2.148177 1.084728 2.157532 3.407803 3.873686 39 H 3.873137 3.408117 2.156818 1.084790 2.148780 40 H 3.395775 3.873193 3.396129 2.144000 1.084218 41 H 8.262622 9.058589 8.688391 7.417438 6.431766 42 H 11.929158 12.929002 12.764130 11.557324 10.434698 43 H 11.059794 12.222422 12.332089 11.286184 10.020796 44 H 7.100619 8.259901 8.576848 7.801009 6.564732 45 H 5.419548 6.524473 6.831130 6.114788 4.922437 46 H 6.447793 7.434282 7.312568 6.153031 4.922839 47 H 6.780063 7.934636 8.087534 7.119328 5.807910 48 H 7.835342 8.938220 8.939206 7.825268 6.542866 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410305 1.386872 0.000000 29 C 2.828204 2.430052 1.386614 0.000000 30 C 2.445357 2.787448 2.383893 1.391382 0.000000 31 C 1.396563 2.381199 2.725095 2.396352 1.385479 32 H 5.664102 5.660978 6.500416 7.270654 7.273774 33 H 3.138371 3.625859 4.040050 4.061897 3.621316 34 H 3.196507 3.610697 4.996320 5.879024 5.636671 35 H 2.762397 4.041061 4.999095 5.054589 4.101163 36 H 7.302153 8.317573 9.604899 10.031077 9.213705 37 H 8.339011 9.148809 10.519017 11.163926 10.519281 38 H 10.061257 10.642231 12.028350 12.857435 12.390804 39 H 8.164751 8.203743 9.488546 10.621085 10.599157 40 H 5.909005 6.141434 7.481161 8.488813 8.328800 41 H 2.146669 1.082753 2.149079 3.406073 3.870125 42 H 3.912131 3.405995 2.147844 1.084147 2.165340 43 H 3.412397 3.871402 3.382069 2.165346 1.084507 44 H 2.731971 3.978224 4.915905 4.972003 4.040065 45 H 3.461942 4.492338 5.717387 6.137658 5.430666 46 H 3.321811 3.653719 4.736184 5.441453 5.224106 47 H 4.009663 4.729546 5.643317 5.964667 5.410791 48 H 2.667540 3.193816 3.931754 4.239905 3.852063 31 32 33 34 35 31 C 0.000000 32 H 6.521086 0.000000 33 H 3.126219 4.160620 0.000000 34 H 4.436116 4.965470 4.921096 0.000000 35 H 2.829476 7.122569 4.805161 3.491355 0.000000 36 H 7.853780 8.687881 8.564878 5.241136 5.205576 37 H 9.141288 8.293002 9.267954 5.645009 6.814592 38 H 11.043516 9.037375 10.890042 7.034541 8.942771 39 H 9.457163 7.345163 9.473156 5.033086 8.087574 40 H 7.137989 6.428558 7.558994 2.773929 5.631105 41 H 3.369239 5.306540 4.167391 3.168691 4.521737 42 H 3.390741 8.059217 4.829239 6.932802 6.062027 43 H 2.135850 8.065675 4.146237 6.557900 4.572554 44 H 2.797854 5.152532 2.702209 3.636818 2.572549 45 H 4.102380 4.584696 3.798840 2.551075 3.014899 46 H 4.247657 7.399391 6.230039 2.666656 3.062522 47 H 4.431760 8.584034 6.841414 3.900876 2.517861 48 H 3.068470 7.894052 5.735788 3.760819 2.475947 36 37 38 39 40 36 H 0.000000 37 H 2.317736 0.000000 38 H 4.715552 2.459263 0.000000 39 H 6.297988 4.958103 4.302638 0.000000 40 H 4.757995 4.298701 4.957894 2.474870 0.000000 41 H 8.216960 8.813277 10.102798 7.358044 5.454116 42 H 11.094000 12.247230 13.929315 11.597329 9.507712 43 H 9.723047 11.164254 13.140060 11.561343 9.247724 44 H 6.045924 7.108295 9.066542 8.317654 6.122959 45 H 4.824640 5.514326 7.341414 6.690247 4.612813 46 H 5.813193 6.884476 8.460763 6.378672 4.040882 47 H 5.372676 6.968752 8.865901 7.536544 5.147896 48 H 6.703297 8.114880 9.928330 8.090996 5.704059 41 42 43 44 45 41 H 0.000000 42 H 4.290941 0.000000 43 H 4.954147 2.524789 0.000000 44 H 4.462755 5.971680 4.519853 0.000000 45 H 4.568514 7.196666 6.079562 1.773486 0.000000 46 H 3.494766 6.396988 6.059093 4.767239 4.401530 47 H 4.898765 6.879286 5.990476 4.921283 4.818510 48 H 3.558152 5.137205 4.548777 4.419631 4.733680 46 47 48 46 H 0.000000 47 H 1.775954 0.000000 48 H 1.773883 1.771752 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301919 0.0722906 0.0654941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.7865866267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.002968 0.000429 0.000151 Rot= 1.000000 0.000002 -0.000018 0.000078 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2419 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3326 1964. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976436 A.U. after 8 cycles NFock= 8 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 0.000005146 0.000039661 0.000038493 2 9 -0.000007964 0.000034352 -0.000044037 3 9 0.000021822 -0.000005927 -0.000010423 4 8 0.000038132 0.000036018 0.000042562 5 7 0.000067319 0.000032633 0.000030305 6 7 0.000013260 -0.000026413 0.000001324 7 7 0.000036460 0.000035204 -0.000025017 8 7 -0.000016420 -0.000051046 0.000032581 9 7 0.000083566 -0.000053070 -0.000044673 10 6 -0.000031183 0.000005470 0.000010651 11 6 0.000012607 0.000038449 -0.000028699 12 6 -0.000033759 0.000049944 0.000039501 13 6 0.000032594 -0.000009249 -0.000054523 14 6 -0.000105722 -0.000069697 0.000018486 15 6 -0.000008788 -0.000013059 -0.000016218 16 6 -0.000077145 -0.000032525 0.000010395 17 6 -0.000025396 -0.000023293 -0.000013163 18 6 -0.000013782 0.000020319 -0.000025515 19 6 -0.000170955 0.000105486 0.000103904 20 6 -0.000021266 0.000007556 -0.000008871 21 6 -0.000015021 0.000007960 0.000050440 22 6 -0.000030389 0.000003057 0.000070310 23 6 0.000084380 -0.000044925 -0.000090807 24 6 0.000020341 -0.000007761 -0.000035029 25 6 0.000053512 -0.000018702 -0.000033332 26 6 -0.000011325 0.000058667 -0.000013500 27 6 -0.000007226 0.000010519 -0.000000499 28 6 0.000007667 -0.000002234 -0.000001694 29 6 -0.000034330 0.000013840 0.000025525 30 6 -0.000011660 0.000016245 -0.000014390 31 6 0.000007367 -0.000048488 -0.000041764 32 1 -0.000007075 -0.000002568 -0.000000280 33 1 0.000012563 0.000002946 0.000023279 34 1 0.000123128 -0.000015615 0.000013592 35 1 0.000010878 -0.000068857 0.000035350 36 1 -0.000008192 -0.000003548 -0.000000718 37 1 0.000009605 -0.000014354 0.000007934 38 1 -0.000015434 0.000004029 -0.000001575 39 1 0.000000067 0.000001299 -0.000016716 40 1 0.000005651 -0.000000155 0.000006810 41 1 -0.000000159 -0.000008352 -0.000005803 42 1 0.000001091 0.000003068 -0.000006993 43 1 0.000006722 0.000000773 -0.000005719 44 1 0.000009498 -0.000030780 0.000030427 45 1 -0.000001688 0.000018198 -0.000042056 46 1 -0.000012579 -0.000011026 -0.000009214 47 1 0.000008535 0.000017029 -0.000002789 48 1 -0.000004456 -0.000001080 0.000002147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170955 RMS 0.000037313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320432 RMS 0.000046285 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= -6.03D-07 DEPred=-1.33D-06 R= 4.55D-01 Trust test= 4.55D-01 RLast= 1.01D-02 DXMaxT set to 5.39D-02 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00233 0.00307 0.00414 0.00745 0.00926 Eigenvalues --- 0.01099 0.01159 0.01279 0.01558 0.01612 Eigenvalues --- 0.01707 0.01789 0.01820 0.02036 0.02061 Eigenvalues --- 0.02071 0.02131 0.02137 0.02160 0.02168 Eigenvalues --- 0.02174 0.02175 0.02190 0.02202 0.02206 Eigenvalues --- 0.02210 0.02228 0.02232 0.02242 0.02255 Eigenvalues --- 0.02260 0.02284 0.02379 0.02419 0.02504 Eigenvalues --- 0.02703 0.03139 0.04191 0.04474 0.05033 Eigenvalues --- 0.05368 0.05475 0.05552 0.05613 0.05882 Eigenvalues --- 0.06870 0.07062 0.07917 0.09566 0.12697 Eigenvalues --- 0.15403 0.15710 0.15909 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16019 0.16043 0.16253 0.17311 Eigenvalues --- 0.18672 0.19043 0.20118 0.21894 0.22022 Eigenvalues --- 0.22266 0.22744 0.23002 0.23412 0.23578 Eigenvalues --- 0.23813 0.23934 0.24532 0.24849 0.24990 Eigenvalues --- 0.24997 0.25005 0.25122 0.25190 0.25593 Eigenvalues --- 0.26662 0.27555 0.28802 0.29059 0.30024 Eigenvalues --- 0.30637 0.31265 0.33336 0.34413 0.34473 Eigenvalues --- 0.34554 0.34581 0.34657 0.34807 0.35330 Eigenvalues --- 0.35361 0.35415 0.35449 0.35488 0.35489 Eigenvalues --- 0.35639 0.35763 0.35822 0.35867 0.35970 Eigenvalues --- 0.36710 0.39033 0.41211 0.41632 0.42338 Eigenvalues --- 0.42915 0.43200 0.45323 0.45407 0.46544 Eigenvalues --- 0.46614 0.46789 0.46856 0.47279 0.47485 Eigenvalues --- 0.47730 0.48012 0.48768 0.49956 0.51992 Eigenvalues --- 0.52361 0.53483 0.54355 0.56194 0.59156 Eigenvalues --- 0.62829 0.63953 1.26244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.91280398D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.38984 0.28854 0.23535 -0.07688 3.00000 RFO-DIIS coefs: -0.91651 -0.65251 -0.42619 -0.84164 Iteration 1 RMS(Cart)= 0.00136008 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28649 0.00003 0.00043 -0.00053 -0.00010 3.28640 R2 3.24215 -0.00003 -0.00005 0.00005 -0.00001 3.24215 R3 2.56226 -0.00001 -0.00003 0.00006 0.00004 2.56230 R4 2.53664 0.00002 -0.00007 0.00001 -0.00006 2.53658 R5 2.64874 0.00013 0.00008 -0.00009 -0.00001 2.64873 R6 1.84460 -0.00000 -0.00029 0.00036 0.00007 1.84467 R7 2.55138 -0.00000 0.00013 -0.00016 -0.00004 2.55134 R8 2.54578 0.00007 0.00008 -0.00003 0.00005 2.54582 R9 2.72873 0.00014 0.00010 -0.00011 -0.00001 2.72872 R10 2.49737 0.00000 -0.00005 0.00007 0.00002 2.49739 R11 2.56641 0.00002 0.00003 -0.00004 -0.00000 2.56641 R12 2.49498 0.00002 -0.00002 0.00000 -0.00001 2.49497 R13 2.46427 0.00001 -0.00015 0.00020 0.00005 2.46431 R14 2.60486 0.00000 0.00001 -0.00003 -0.00002 2.60484 R15 2.19722 0.00005 0.00002 -0.00002 0.00000 2.19722 R16 2.04403 -0.00001 -0.00000 0.00000 0.00000 2.04403 R17 2.04312 -0.00002 -0.00003 0.00002 -0.00001 2.04311 R18 2.93723 0.00011 0.00017 -0.00007 0.00011 2.93733 R19 2.06281 -0.00003 -0.00006 0.00003 -0.00003 2.06278 R20 2.06274 -0.00005 -0.00006 0.00006 -0.00000 2.06274 R21 2.95962 0.00032 0.00024 -0.00000 0.00024 2.95986 R22 2.88138 0.00013 0.00016 0.00002 0.00018 2.88156 R23 2.89955 0.00002 -0.00001 0.00003 0.00002 2.89956 R24 2.84233 0.00008 -0.00002 0.00003 0.00001 2.84234 R25 2.06706 -0.00006 -0.00002 -0.00002 -0.00005 2.06702 R26 2.06410 -0.00001 -0.00002 0.00002 0.00000 2.06410 R27 2.06587 -0.00002 -0.00002 -0.00001 -0.00002 2.06585 R28 2.06497 -0.00000 0.00000 0.00001 0.00001 2.06498 R29 2.59225 0.00001 0.00002 0.00000 0.00001 2.59226 R30 2.04176 0.00000 0.00001 -0.00000 0.00001 2.04177 R31 2.77722 0.00001 0.00002 -0.00002 -0.00001 2.77722 R32 2.70191 -0.00004 -0.00006 0.00002 -0.00003 2.70188 R33 2.65050 0.00006 0.00004 0.00000 0.00004 2.65054 R34 2.64924 0.00006 0.00008 -0.00003 0.00004 2.64929 R35 2.61769 -0.00002 0.00001 -0.00005 -0.00004 2.61765 R36 2.05088 -0.00001 -0.00000 -0.00000 -0.00000 2.05087 R37 2.65000 0.00005 0.00004 0.00001 0.00005 2.65005 R38 2.04984 0.00000 0.00000 0.00001 0.00001 2.04985 R39 2.64814 0.00004 0.00005 -0.00003 0.00002 2.64817 R40 2.61968 -0.00001 -0.00003 0.00000 -0.00003 2.61966 R41 2.04996 0.00001 0.00001 0.00001 0.00002 2.04997 R42 2.04888 -0.00001 -0.00000 0.00000 -0.00000 2.04887 R43 2.63750 0.00002 0.00007 -0.00007 -0.00000 2.63749 R44 2.63912 0.00007 0.00000 0.00006 0.00007 2.63919 R45 2.62081 0.00001 0.00000 0.00003 0.00003 2.62084 R46 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00001 0.00005 -0.00005 0.00001 2.62033 R48 2.62933 -0.00003 -0.00007 0.00005 -0.00002 2.62931 R49 2.04874 0.00001 0.00002 -0.00001 0.00001 2.04875 R50 2.61818 0.00001 0.00004 -0.00006 -0.00002 2.61816 R51 2.04942 -0.00000 -0.00001 0.00001 0.00000 2.04942 A1 1.56345 0.00002 -0.00010 0.00012 0.00002 1.56347 A2 1.86036 0.00021 0.00047 -0.00013 0.00035 1.86070 A3 1.91343 -0.00002 -0.00012 0.00006 -0.00006 1.91337 A4 2.10661 -0.00003 -0.00052 0.00067 0.00015 2.10677 A5 2.26257 0.00005 0.00060 -0.00068 -0.00008 2.26249 A6 1.78605 0.00000 0.00011 -0.00001 0.00010 1.78616 A7 1.78442 -0.00003 0.00007 -0.00000 0.00007 1.78448 A8 1.96208 -0.00000 -0.00012 0.00008 -0.00004 1.96204 A9 2.01210 0.00003 -0.00008 -0.00002 -0.00010 2.01200 A10 2.12086 -0.00002 0.00007 -0.00003 0.00004 2.12090 A11 2.15020 -0.00001 0.00001 0.00005 0.00007 2.15026 A12 1.92876 0.00001 0.00002 -0.00002 -0.00001 1.92876 A13 2.14604 -0.00000 -0.00004 -0.00001 -0.00005 2.14599 A14 2.20835 -0.00001 0.00003 0.00004 0.00006 2.20841 A15 1.96900 0.00005 -0.00007 0.00009 0.00002 1.96902 A16 1.90211 -0.00000 0.00044 -0.00037 0.00007 1.90218 A17 1.85476 -0.00002 -0.00029 0.00037 0.00008 1.85484 A18 1.92662 -0.00000 0.00007 -0.00013 -0.00006 1.92656 A19 1.91251 -0.00002 -0.00004 0.00002 -0.00002 1.91249 A20 1.89635 -0.00000 -0.00012 0.00003 -0.00009 1.89626 A21 1.92023 -0.00008 -0.00008 -0.00003 -0.00012 1.92011 A22 1.92539 0.00011 -0.00016 0.00028 0.00012 1.92551 A23 1.87002 -0.00003 -0.00002 0.00003 0.00002 1.87004 A24 1.90816 0.00004 0.00014 -0.00007 0.00007 1.90823 A25 1.91398 0.00003 0.00008 -0.00013 -0.00006 1.91393 A26 1.92583 -0.00007 0.00005 -0.00008 -0.00003 1.92580 A27 1.94543 -0.00005 -0.00005 0.00003 -0.00002 1.94541 A28 1.92848 0.00020 0.00012 -0.00008 0.00003 1.92851 A29 1.88421 -0.00004 0.00013 -0.00009 0.00003 1.88424 A30 1.91113 -0.00008 0.00015 -0.00006 0.00009 1.91122 A31 1.90343 0.00003 -0.00009 0.00007 -0.00002 1.90341 A32 1.89001 -0.00007 -0.00025 0.00014 -0.00011 1.88990 A33 1.92221 0.00003 0.00009 -0.00011 -0.00002 1.92219 A34 1.92828 -0.00002 -0.00008 0.00009 0.00002 1.92829 A35 1.93057 -0.00000 -0.00005 0.00006 0.00001 1.93057 A36 1.89724 -0.00001 0.00005 -0.00005 0.00000 1.89724 A37 1.89460 -0.00001 0.00005 -0.00006 -0.00002 1.89458 A38 1.89007 0.00000 -0.00005 0.00006 0.00001 1.89008 A39 1.98135 -0.00002 0.00008 -0.00005 0.00002 1.98137 A40 2.13981 -0.00008 -0.00066 0.00094 0.00027 2.14007 A41 2.16175 0.00010 0.00063 -0.00088 -0.00027 2.16148 A42 1.92834 -0.00001 0.00000 -0.00003 -0.00003 1.92831 A43 2.10735 0.00000 0.00014 -0.00017 -0.00003 2.10733 A44 2.24717 0.00001 -0.00015 0.00022 0.00007 2.24725 A45 1.98948 0.00002 0.00015 -0.00013 0.00002 1.98950 A46 2.08848 -0.00001 -0.00005 0.00001 -0.00005 2.08843 A47 2.20511 -0.00001 -0.00009 0.00011 0.00002 2.20513 A48 2.11613 -0.00000 0.00003 -0.00003 -0.00000 2.11613 A49 2.09328 -0.00001 -0.00007 0.00005 -0.00002 2.09326 A50 2.07377 0.00001 0.00004 -0.00002 0.00002 2.07380 A51 2.10923 -0.00000 -0.00003 0.00002 -0.00001 2.10922 A52 2.09742 0.00002 -0.00000 0.00004 0.00004 2.09746 A53 2.07636 -0.00001 0.00003 -0.00006 -0.00003 2.07632 A54 2.09150 -0.00002 -0.00003 0.00001 -0.00002 2.09148 A55 2.10078 -0.00000 -0.00001 0.00000 -0.00001 2.10078 A56 2.09086 0.00003 0.00004 -0.00001 0.00002 2.09089 A57 2.09460 -0.00006 -0.00006 -0.00000 -0.00006 2.09454 A58 2.09731 0.00002 -0.00001 0.00005 0.00004 2.09735 A59 2.09127 0.00004 0.00007 -0.00005 0.00002 2.09129 A60 2.09200 -0.00002 -0.00005 0.00005 -0.00000 2.09200 A61 2.09106 0.00003 0.00004 -0.00001 0.00002 2.09108 A62 2.10013 -0.00001 0.00001 -0.00003 -0.00002 2.10011 A63 2.10855 -0.00001 -0.00000 -0.00002 -0.00002 2.10853 A64 2.08159 0.00001 -0.00008 0.00011 0.00003 2.08162 A65 2.09302 -0.00000 0.00008 -0.00009 -0.00001 2.09301 A66 2.09908 -0.00008 0.00000 -0.00006 -0.00007 2.09901 A67 2.14140 0.00014 0.00011 0.00002 0.00012 2.14153 A68 2.04258 -0.00006 -0.00009 0.00004 -0.00005 2.04253 A69 2.09514 0.00003 0.00009 -0.00005 0.00003 2.09518 A70 2.08550 -0.00001 0.00002 -0.00009 -0.00007 2.08542 A71 2.10254 -0.00002 -0.00010 0.00014 0.00004 2.10258 A72 2.07148 -0.00000 0.00004 -0.00001 0.00003 2.07151 A73 2.07598 0.00000 0.00003 -0.00003 -0.00000 2.07598 A74 2.13573 -0.00000 -0.00007 0.00004 -0.00003 2.13569 A75 2.06325 0.00001 0.00003 0.00000 0.00003 2.06328 A76 2.09896 -0.00000 -0.00007 0.00003 -0.00004 2.09892 A77 2.12098 -0.00000 0.00003 -0.00003 0.00001 2.12098 A78 2.08224 0.00000 0.00000 -0.00003 -0.00002 2.08222 A79 2.12048 -0.00001 0.00001 -0.00001 0.00000 2.12048 A80 2.08046 0.00001 -0.00002 0.00004 0.00002 2.08048 A81 2.08391 0.00006 0.00008 -0.00004 0.00004 2.08395 A82 2.05185 -0.00008 -0.00012 0.00004 -0.00008 2.05177 A83 2.14743 0.00002 0.00004 0.00000 0.00004 2.14747 A84 3.13783 0.00021 0.00176 0.00168 0.00344 3.14127 A85 3.14316 0.00003 0.00074 -0.00139 -0.00065 3.14251 D1 0.00075 -0.00002 -0.00012 -0.00103 -0.00115 -0.00039 D2 3.11764 -0.00003 -0.00016 -0.00016 -0.00032 3.11732 D3 0.00658 0.00002 0.00005 0.00104 0.00109 0.00767 D4 -3.10997 0.00001 0.00010 0.00036 0.00046 -3.10951 D5 1.23881 0.00000 -0.00426 0.00503 0.00077 1.23958 D6 -0.86784 -0.00006 -0.00427 0.00496 0.00069 -0.86715 D7 -2.96471 -0.00002 -0.00422 0.00487 0.00065 -2.96406 D8 0.00275 0.00001 0.00019 0.00001 0.00020 0.00295 D9 3.11139 0.00001 -0.00099 0.00163 0.00066 3.11204 D10 -0.00426 -0.00000 -0.00022 0.00029 0.00007 -0.00418 D11 -3.13755 0.00001 0.00020 -0.00041 -0.00021 -3.13776 D12 -3.10906 -0.00000 0.00110 -0.00156 -0.00044 -3.10950 D13 0.04084 0.00000 0.00152 -0.00226 -0.00073 0.04011 D14 -1.58346 0.00002 -0.00097 0.00159 0.00062 -1.58283 D15 2.55328 -0.00001 -0.00133 0.00196 0.00063 2.55392 D16 0.51266 0.00001 -0.00126 0.00191 0.00066 0.51332 D17 1.51783 0.00002 -0.00242 0.00360 0.00118 1.51901 D18 -0.62861 -0.00000 -0.00278 0.00397 0.00119 -0.62742 D19 -2.66924 0.00001 -0.00271 0.00392 0.00122 -2.66802 D20 -0.00046 -0.00001 -0.00011 -0.00031 -0.00042 -0.00088 D21 3.13346 0.00000 -0.00010 0.00014 0.00004 3.13351 D22 -0.00198 0.00001 -0.00002 0.00048 0.00046 -0.00152 D23 -3.13576 -0.00000 -0.00002 0.00002 -0.00001 -3.13577 D24 0.00365 -0.00000 0.00014 -0.00044 -0.00030 0.00335 D25 3.13657 -0.00001 -0.00030 0.00029 -0.00001 3.13657 D26 -0.00793 0.00001 0.00015 0.00072 0.00087 -0.00706 D27 -3.12446 0.00003 0.00023 -0.00020 0.00002 -3.12444 D28 0.01332 0.00000 -0.00011 0.00011 0.00000 0.01332 D29 3.13947 -0.00000 -0.00008 -0.00019 -0.00027 3.13920 D30 0.90018 -0.00007 -0.00051 0.00079 0.00028 0.90046 D31 3.01717 0.00004 -0.00068 0.00107 0.00039 3.01756 D32 -1.15241 -0.00001 -0.00049 0.00085 0.00036 -1.15205 D33 3.03291 -0.00004 0.00006 0.00028 0.00034 3.03325 D34 -1.13329 0.00007 -0.00011 0.00056 0.00045 -1.13284 D35 0.98032 0.00002 0.00008 0.00034 0.00042 0.98074 D36 -1.16242 -0.00006 -0.00007 0.00025 0.00018 -1.16224 D37 0.95457 0.00005 -0.00025 0.00053 0.00029 0.95486 D38 3.06818 0.00000 -0.00005 0.00031 0.00026 3.06844 D39 -1.04704 -0.00001 -0.00086 0.00084 -0.00001 -1.04706 D40 1.08220 0.00000 -0.00064 0.00074 0.00010 1.08231 D41 -3.13713 0.00001 -0.00079 0.00080 0.00001 -3.13713 D42 3.12228 -0.00001 -0.00073 0.00075 0.00001 3.12230 D43 -1.03166 0.00001 -0.00051 0.00064 0.00013 -1.03153 D44 1.03219 0.00002 -0.00067 0.00071 0.00003 1.03222 D45 1.01589 -0.00002 -0.00095 0.00101 0.00006 1.01595 D46 -3.13805 -0.00001 -0.00073 0.00090 0.00018 -3.13788 D47 -1.07421 -0.00000 -0.00088 0.00097 0.00008 -1.07413 D48 -0.01818 0.00006 -0.00186 0.00170 -0.00016 -0.01834 D49 3.14029 0.00005 -0.00230 0.00195 -0.00034 3.13995 D50 2.06552 -0.00004 -0.00193 0.00160 -0.00032 2.06519 D51 -1.05920 -0.00005 -0.00236 0.00186 -0.00051 -1.05971 D52 -2.11476 -0.00001 -0.00167 0.00138 -0.00029 -2.11505 D53 1.04371 -0.00002 -0.00211 0.00164 -0.00048 1.04323 D54 1.00249 0.00008 0.00052 -0.00054 -0.00002 1.00247 D55 3.09868 0.00009 0.00059 -0.00061 -0.00002 3.09866 D56 -1.09187 0.00007 0.00044 -0.00044 0.00001 -1.09186 D57 -1.13675 -0.00009 0.00032 -0.00042 -0.00010 -1.13685 D58 0.95944 -0.00009 0.00039 -0.00049 -0.00010 0.95934 D59 3.05208 -0.00010 0.00024 -0.00032 -0.00008 3.05200 D60 3.08118 0.00002 0.00059 -0.00060 -0.00001 3.08117 D61 -1.10582 0.00002 0.00066 -0.00066 -0.00000 -1.10583 D62 0.98682 0.00001 0.00051 -0.00049 0.00002 0.98684 D63 2.36262 -0.00002 0.00144 -0.00330 -0.00186 2.36077 D64 -0.80625 -0.00003 0.00138 -0.00231 -0.00094 -0.80719 D65 -1.77126 0.00001 0.00154 -0.00335 -0.00180 -1.77306 D66 1.34305 -0.00001 0.00148 -0.00236 -0.00089 1.34217 D67 0.30233 -0.00004 0.00137 -0.00322 -0.00185 0.30048 D68 -2.86654 -0.00006 0.00130 -0.00223 -0.00093 -2.86747 D69 -0.01248 -0.00002 0.00002 -0.00088 -0.00086 -0.01334 D70 -3.13741 -0.00001 -0.00001 -0.00056 -0.00057 -3.13798 D71 3.10152 -0.00000 -0.00003 -0.00014 -0.00017 3.10135 D72 -0.02342 0.00000 -0.00006 0.00018 0.00012 -0.02329 D73 2.86282 0.00001 -0.00108 0.00187 0.00079 2.86361 D74 -0.28135 0.00001 -0.00106 0.00184 0.00078 -0.28056 D75 -0.29628 0.00001 -0.00105 0.00153 0.00048 -0.29581 D76 2.84273 0.00001 -0.00103 0.00150 0.00048 2.84321 D77 3.12736 0.00000 -0.00006 0.00005 -0.00001 3.12735 D78 -0.03483 0.00000 -0.00006 0.00010 0.00004 -0.03480 D79 -0.01169 -0.00000 -0.00009 0.00008 -0.00001 -0.01170 D80 3.10930 0.00000 -0.00009 0.00013 0.00004 3.10935 D81 -3.13048 -0.00000 0.00004 -0.00003 0.00001 -3.13047 D82 0.00347 0.00000 0.00009 -0.00008 0.00001 0.00348 D83 0.00860 -0.00000 0.00006 -0.00006 0.00000 0.00860 D84 -3.14063 0.00000 0.00011 -0.00011 0.00001 -3.14062 D85 0.00638 0.00000 0.00007 -0.00007 -0.00001 0.00637 D86 3.13802 0.00000 0.00002 0.00002 0.00004 3.13806 D87 -3.11486 -0.00000 0.00007 -0.00012 -0.00005 -3.11492 D88 0.01678 -0.00000 0.00002 -0.00003 -0.00001 0.01677 D89 3.14060 -0.00000 -0.00007 0.00013 0.00006 3.14066 D90 0.00217 -0.00000 -0.00002 0.00004 0.00002 0.00218 D91 0.00890 -0.00000 -0.00002 0.00003 0.00002 0.00892 D92 -3.12953 -0.00000 0.00003 -0.00005 -0.00002 -3.12956 D93 3.13955 0.00000 0.00005 -0.00011 -0.00006 3.13949 D94 0.00096 0.00000 0.00004 -0.00009 -0.00006 0.00091 D95 -0.00521 0.00000 0.00000 -0.00002 -0.00002 -0.00523 D96 3.13939 0.00000 -0.00001 -0.00001 -0.00002 3.13937 D97 -0.00025 -0.00000 -0.00002 0.00003 0.00001 -0.00024 D98 -3.13416 -0.00000 -0.00007 0.00008 0.00001 -3.13415 D99 3.13832 0.00000 -0.00001 0.00002 0.00001 3.13832 D100 0.00441 -0.00000 -0.00006 0.00006 0.00000 0.00442 D101 -3.12643 -0.00000 -0.00010 0.00003 -0.00007 -3.12649 D102 0.01148 -0.00000 -0.00017 0.00010 -0.00007 0.01142 D103 -0.00078 0.00001 0.00032 -0.00021 0.00011 -0.00067 D104 3.13713 0.00001 0.00025 -0.00014 0.00011 3.13724 D105 -0.01348 0.00001 -0.00003 0.00012 0.00008 -0.01339 D106 3.12616 0.00000 0.00007 -0.00003 0.00004 3.12620 D107 -3.13870 0.00000 -0.00047 0.00037 -0.00009 -3.13880 D108 0.00093 -0.00001 -0.00036 0.00022 -0.00014 0.00079 D109 -3.14125 -0.00000 -0.00009 0.00008 -0.00001 -3.14126 D110 0.00019 -0.00000 -0.00010 0.00010 -0.00000 0.00019 D111 0.00407 -0.00000 -0.00003 0.00001 -0.00002 0.00405 D112 -3.13768 -0.00000 -0.00004 0.00003 -0.00000 -3.13769 D113 -3.14145 -0.00000 -0.00010 0.00003 -0.00007 -3.14151 D114 -0.00072 -0.00000 -0.00002 0.00002 0.00001 -0.00072 D115 0.00031 -0.00000 -0.00009 0.00001 -0.00008 0.00023 D116 3.14103 -0.00000 -0.00001 -0.00000 -0.00001 3.14102 D117 -0.00018 0.00000 0.00005 -0.00000 0.00005 -0.00013 D118 -3.14076 -0.00000 0.00012 -0.00005 0.00007 -3.14069 D119 -3.14089 -0.00000 -0.00003 0.00001 -0.00002 -3.14091 D120 0.00171 -0.00000 0.00004 -0.00004 0.00000 0.00171 D121 3.13921 -0.00001 0.00028 -0.00026 0.00002 3.13923 D122 -0.00045 0.00000 0.00018 -0.00012 0.00006 -0.00039 D123 -0.00336 -0.00001 0.00021 -0.00022 -0.00001 -0.00337 D124 3.14015 0.00001 0.00011 -0.00007 0.00004 3.14019 Item Value Threshold Converged? Maximum Force 0.000320 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.006958 0.000006 NO RMS Displacement 0.001360 0.000004 NO Predicted change in Energy=-7.352910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964745 7.972022 6.687878 2 9 0 -2.018519 10.804450 2.790459 3 9 0 2.370811 9.383344 -0.059673 4 8 0 1.083618 8.432747 4.455892 5 7 0 1.114279 11.196483 5.102353 6 7 0 2.094732 10.924552 5.989806 7 7 0 2.726438 12.592589 4.596115 8 7 0 -0.485194 7.382328 6.489286 9 7 0 3.763968 4.211842 11.982739 10 6 0 3.035100 11.786601 5.644688 11 6 0 1.509758 12.188293 4.280870 12 6 0 -0.113853 10.437042 5.104641 13 6 0 -0.056850 9.195973 4.170531 14 6 0 -1.350791 8.336383 4.370758 15 6 0 -1.357917 7.109461 3.449379 16 6 0 -1.470345 7.890177 5.802164 17 6 0 -2.182312 7.277274 8.047527 18 6 0 -0.861058 7.035230 7.769244 19 6 0 2.981585 4.694367 11.270724 20 6 0 0.127191 6.443971 8.682270 21 6 0 -0.104734 6.381903 10.064177 22 6 0 0.825050 5.807679 10.915381 23 6 0 2.018768 5.286869 10.395408 24 6 0 2.265922 5.352461 9.017587 25 6 0 1.326893 5.926054 8.174414 26 6 0 0.058090 9.650776 2.719627 27 6 0 1.176014 9.302926 1.959873 28 6 0 1.284292 9.734104 0.646165 29 6 0 0.311517 10.512874 0.037942 30 6 0 -0.808332 10.867722 0.783556 31 6 0 -0.914017 10.435787 2.095726 32 1 0 3.976491 11.838795 6.174814 33 1 0 0.886660 12.579441 3.488610 34 1 0 0.927847 8.011581 5.322634 35 1 0 -2.213663 8.965636 4.134266 36 1 0 -2.732185 7.067354 8.953594 37 1 0 -1.012395 6.803029 10.484449 38 1 0 0.639099 5.766800 11.983276 39 1 0 3.190317 4.951379 8.615821 40 1 0 1.514079 5.971066 7.107426 41 1 0 1.956153 8.698604 2.405443 42 1 0 0.431432 10.831496 -0.991369 43 1 0 -1.601604 11.474388 0.360669 44 1 0 -0.937407 11.092730 4.815900 45 1 0 -0.270880 10.112463 6.134922 46 1 0 -0.469710 6.499517 3.628609 47 1 0 -2.245651 6.498434 3.632847 48 1 0 -1.363298 7.416018 2.400536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909976 0.000000 3 F 8.717192 5.423008 0.000000 4 O 4.645780 4.245220 4.790702 0.000000 5 N 5.435943 3.913179 5.613632 2.838501 0.000000 6 N 5.899410 5.212396 6.248819 3.095858 1.350113 7 N 7.623298 5.382606 5.665870 4.474685 2.191904 8 N 2.556433 5.267193 7.419548 2.774751 4.362301 9 N 9.351474 12.704237 13.179720 9.036246 10.156070 10 C 7.185917 5.886451 6.225485 4.058307 2.081326 11 C 6.602409 4.072479 5.239224 3.783697 1.347192 12 C 4.087853 3.019632 5.827005 2.423223 1.443976 13 C 4.036204 2.887895 4.880909 1.401647 2.498375 14 C 2.847218 3.005754 5.880065 2.437802 3.846033 15 C 3.716690 3.810973 5.602446 2.953853 5.054486 16 C 1.739085 4.226565 7.165554 2.937611 4.254607 17 C 1.715669 6.332816 9.533790 4.990116 5.907771 18 C 2.544097 6.350987 8.789230 4.088168 5.322621 19 C 8.191723 11.586588 12.277517 8.001230 9.154951 20 C 3.984044 7.637492 9.491855 4.767835 6.031295 21 C 4.701865 8.725163 10.845705 6.088596 7.020390 22 C 6.076076 9.953289 11.645882 6.977309 7.931844 23 C 6.766921 10.226369 11.234490 6.785934 7.984865 24 C 6.296786 9.319750 9.932556 5.629837 7.127968 25 C 4.981358 7.998593 8.991263 4.491113 6.104112 26 C 5.263341 2.376612 3.625563 2.355827 3.030203 27 C 6.424269 3.626223 2.347886 2.644969 3.669408 28 C 7.593519 4.080710 1.342298 4.030858 4.693087 29 C 7.836547 3.618070 2.350757 4.943819 5.173007 30 C 6.920710 2.344401 3.608512 4.795272 4.738832 31 C 5.600311 1.355909 4.067368 3.684169 3.705732 32 H 7.962156 6.961600 6.890304 4.787962 3.123299 33 H 6.804186 3.475352 5.000806 4.262570 2.137416 34 H 4.125254 4.784673 5.738738 0.976159 3.197949 35 H 2.841185 2.285855 6.227440 3.355514 4.121780 36 H 2.450710 7.242889 10.613358 6.054253 6.832061 37 H 4.426303 8.730471 11.370251 6.587317 7.265819 38 H 6.774358 10.814283 12.692944 7.997898 8.778060 39 H 7.122221 9.763465 9.776405 5.819202 7.460275 40 H 4.923384 7.380858 7.984043 3.643598 5.611162 41 H 6.563719 4.514515 2.591835 2.244179 3.771137 42 H 8.870257 4.506131 2.593529 5.987654 6.142715 43 H 7.359232 2.554705 4.508795 5.764794 5.471455 44 H 4.165720 2.313940 6.134942 3.360008 2.074183 45 H 3.484847 3.836472 6.773711 2.734091 2.039599 46 H 4.213383 4.651210 5.476171 2.614307 5.171309 47 H 3.467243 4.393516 6.577928 3.937385 5.959886 48 H 4.610323 3.473157 4.885342 3.353449 5.265939 6 7 8 9 10 6 N 0.000000 7 N 2.263576 0.000000 8 N 4.410538 6.406676 0.000000 9 N 9.152162 11.219430 7.634486 0.000000 10 C 1.321562 1.358085 5.701178 9.903490 0.000000 11 C 2.204473 1.320282 5.652808 11.314771 2.085192 12 C 2.428792 3.601699 3.374375 10.054792 3.468266 13 C 3.305610 4.411895 2.974796 10.023513 4.294724 14 C 4.603429 5.898293 2.479444 10.055588 5.723892 15 C 5.738421 6.932651 3.174451 10.365719 6.781860 16 C 4.685341 6.417182 1.304059 8.895374 5.958688 17 C 5.985813 8.016274 2.306374 7.761508 7.302674 18 C 5.199031 7.336424 1.378421 6.864104 6.501486 19 C 8.215218 10.343955 6.488901 1.162721 9.052896 20 C 5.585355 7.826765 2.462663 5.394594 6.799010 21 C 6.486433 8.745734 3.731681 4.832897 7.655142 22 C 7.214969 9.464851 4.877148 3.510440 8.271157 23 C 7.155318 9.354472 5.091028 2.592494 8.114727 24 C 6.343892 8.495937 4.252212 3.512447 7.305221 25 C 5.508818 7.694520 2.871245 4.835411 6.607836 26 C 4.057646 4.392671 4.432983 11.363133 4.688318 27 C 4.440054 4.491711 5.192677 11.535792 4.816919 28 C 5.534300 5.084567 6.542476 12.851540 5.680079 29 C 6.226879 5.561834 7.214908 13.939175 6.362066 30 C 5.961212 5.477716 6.693859 13.806823 6.264736 31 C 4.945232 4.914942 5.367576 12.584676 5.478627 32 H 2.100259 2.150147 6.313923 9.588930 1.081654 33 H 3.233276 2.147445 6.155974 12.265636 3.145323 34 H 3.208136 4.974775 1.937452 8.175488 4.335321 35 H 5.083567 6.145949 3.322739 10.951218 6.147254 36 H 6.852821 8.905752 3.349775 7.715547 8.153633 37 H 6.844195 9.064786 4.071222 5.636733 8.039993 38 H 8.040084 10.272221 5.835913 3.490372 9.064023 39 H 6.616272 8.646462 4.892959 3.494586 7.454662 40 H 5.111092 7.184781 2.524055 5.650269 6.186563 41 H 4.221576 4.533818 4.936652 10.729577 4.603538 42 H 7.177188 6.291937 8.288375 14.941657 7.192257 43 H 6.756656 6.158029 7.453273 14.717556 7.036857 44 H 3.255795 3.965052 4.095338 10.991502 4.116935 45 H 2.505328 4.183643 2.761366 9.235491 3.737990 46 H 5.633165 6.948162 2.993838 9.641004 6.655939 47 H 6.632097 7.923906 3.469831 10.538725 7.739416 48 H 6.095133 6.952941 4.182115 11.330235 6.998030 11 12 13 14 15 11 C 0.000000 12 C 2.526182 0.000000 13 C 3.379411 1.554369 0.000000 14 C 4.798753 2.545853 1.566291 0.000000 15 C 5.891475 3.919233 2.562493 1.534382 0.000000 16 C 5.446940 2.968692 2.522955 1.504100 2.481483 17 C 7.206747 4.787821 4.819761 3.915581 4.674479 18 C 6.659098 4.385288 4.273909 3.671859 4.348979 19 C 10.352935 8.976670 8.939199 8.924309 9.264846 20 C 7.367568 5.366763 5.288022 4.935057 5.480107 21 C 8.352688 6.406343 6.531183 6.147168 6.771659 22 C 9.230266 7.488473 7.599427 7.345796 7.886772 23 C 9.234518 7.685347 7.637957 7.546514 7.935437 24 C 8.350861 6.843057 6.607708 6.601320 6.871986 25 C 7.376230 5.643427 5.351467 5.239034 5.561889 26 C 3.314184 2.517156 1.524854 2.537480 2.999316 27 C 3.718032 3.583232 2.533457 3.623716 3.667523 28 C 4.391464 4.725139 3.809120 4.771779 4.661333 29 C 4.716487 5.085089 4.352954 5.125785 5.099817 30 C 4.398711 4.397678 3.851112 4.423794 4.640386 31 C 3.704162 3.113493 2.564505 3.126346 3.618545 32 H 3.129528 4.454335 5.222021 6.625816 7.632202 33 H 1.081167 2.863993 3.578139 4.877285 5.912728 34 H 4.343825 2.648682 1.923474 2.490733 3.089922 35 H 4.926548 2.741508 2.169381 1.093818 2.155635 36 H 8.127267 5.746729 5.879297 4.951876 5.673339 37 H 8.593411 6.554064 6.819443 6.312123 7.050212 38 H 10.065817 8.348275 8.560523 8.277249 8.866691 39 H 8.601687 7.303316 6.951351 7.078169 7.213589 40 H 6.829595 5.158125 4.636076 4.614278 4.788070 41 H 3.986782 3.820048 2.723067 3.863877 3.820764 42 H 5.549792 6.133048 5.436779 6.176918 6.064286 43 H 5.055512 5.078855 4.700264 5.098117 5.352766 44 H 2.734069 1.091576 2.188508 2.822496 4.232097 45 H 3.304127 1.091553 2.178210 2.726343 4.172747 46 H 6.058541 4.220119 2.781189 2.168218 1.092276 47 H 6.848178 4.714167 3.515206 2.173326 1.093200 48 H 5.879176 4.242627 2.829828 2.174627 1.092739 16 17 18 19 20 16 C 0.000000 17 C 2.433968 0.000000 18 C 2.229702 1.371764 0.000000 19 C 7.741964 6.612581 5.701394 0.000000 20 C 3.597032 2.535960 1.469639 4.231875 0.000000 21 C 4.722768 3.030659 2.503114 3.718722 1.402608 22 C 5.979182 4.407779 3.774655 2.452830 2.424595 23 C 6.328428 5.208006 4.271639 1.429773 2.802104 24 C 5.544243 4.942944 3.764050 2.453953 2.424459 25 C 4.160515 3.762500 2.486274 3.720509 1.401941 26 C 3.864953 6.248154 5.760603 10.306991 6.770634 27 C 4.874657 7.241627 6.560557 10.544707 7.379992 28 C 6.129634 8.534255 7.913577 11.881119 8.760299 29 C 6.578740 8.991203 8.558152 12.929024 9.555854 30 C 5.872859 8.218541 7.968100 12.745762 9.101344 31 C 4.530708 6.856290 6.614787 11.503051 7.771826 32 H 6.737839 7.889574 7.001309 8.831816 7.085801 33 H 5.735608 7.636444 7.219184 11.274945 8.074335 34 H 2.448675 4.199683 3.184234 7.113474 3.792836 35 H 2.119203 4.262061 4.332330 9.806292 5.702871 36 H 3.492963 1.080456 2.214686 6.606612 2.939091 37 H 4.828602 2.744486 2.729314 4.584381 2.162273 38 H 6.867650 5.072672 4.649456 2.673028 3.408408 39 H 6.186676 5.881996 4.633871 2.675468 3.408077 40 H 3.780672 4.031535 2.685465 4.595277 2.151100 41 H 4.892050 7.140041 6.282822 9.781544 6.915709 42 H 7.643312 10.058121 9.634860 13.947277 10.626488 43 H 6.517183 8.777288 8.668421 13.638313 9.876380 44 H 3.393094 5.152757 5.019101 9.897590 6.139474 45 H 2.547156 3.917898 3.533934 8.143141 4.483891 46 H 2.767589 4.802577 4.193447 8.577407 5.089092 47 H 2.691465 4.483303 4.394887 9.429518 5.579428 48 H 3.436184 5.707762 5.405578 10.245273 6.528907 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412068 1.402347 0.000000 24 C 2.788388 2.425893 1.401349 0.000000 25 C 2.414240 2.789043 2.412480 1.386263 0.000000 26 C 8.040800 9.084493 9.044642 7.938157 6.725929 27 C 8.709331 9.619826 9.380682 8.161213 7.074359 28 C 10.092848 11.003840 10.740814 9.499636 8.436681 29 C 10.851892 11.862599 11.726164 10.539619 9.395322 30 C 10.331871 11.442284 11.468483 10.376339 9.143525 31 C 8.976922 10.110888 10.197907 9.157749 7.893657 32 H 7.846096 8.293306 8.035784 7.285598 6.780802 33 H 9.090127 10.050745 10.107775 9.203325 8.149731 34 H 5.119014 6.012202 5.860649 4.744897 3.555462 35 H 6.803463 8.074032 8.405278 7.547751 6.172309 36 H 2.933724 4.253153 5.274515 5.284508 4.287866 37 H 1.085276 2.133688 3.390371 3.873395 3.402588 38 H 2.148157 1.084734 2.157578 3.407864 3.873738 39 H 3.873176 3.408184 2.156852 1.084799 2.148763 40 H 3.395838 3.873238 3.396124 2.143980 1.084218 41 H 8.262600 9.058470 8.688118 7.417080 6.431487 42 H 11.929437 12.929206 12.764060 11.557006 10.434405 43 H 11.060384 12.223019 12.332416 11.286185 10.020715 44 H 7.101384 8.260852 8.577756 7.801678 6.565151 45 H 5.420676 6.525720 6.832319 6.115778 4.923254 46 H 6.446982 7.433175 7.311128 6.151463 4.921482 47 H 6.779315 7.933577 8.086123 7.117792 5.806593 48 H 7.834844 8.937461 8.938100 7.823993 6.541773 26 27 28 29 30 26 C 0.000000 27 C 1.395701 0.000000 28 C 2.410344 1.386890 0.000000 29 C 2.828227 2.430050 1.386618 0.000000 30 C 2.445407 2.787461 2.383912 1.391373 0.000000 31 C 1.396598 2.381189 2.725096 2.396320 1.385470 32 H 5.663887 5.660304 6.499509 7.269890 7.273457 33 H 3.139259 3.627164 4.041478 4.063078 3.622196 34 H 3.196730 3.610723 4.996348 5.879140 5.636939 35 H 2.762514 4.041246 4.999308 5.054735 4.101237 36 H 7.302195 8.317689 9.605052 10.031181 9.213769 37 H 8.339548 9.149154 10.519400 11.164461 10.520014 38 H 10.061711 10.642418 12.028543 12.857819 12.391456 39 H 8.164575 8.203354 9.488034 10.620627 10.598900 40 H 5.908719 6.141082 7.480719 8.488332 8.328396 41 H 2.146623 1.082754 2.149120 3.406092 3.870138 42 H 3.912158 3.405989 2.147827 1.084150 2.165337 43 H 3.412452 3.871416 3.382084 2.165339 1.084508 44 H 2.732143 3.978296 4.916146 4.972416 4.040679 45 H 3.462025 4.492204 5.717357 6.137807 5.431058 46 H 3.321935 3.654065 4.736459 5.441529 5.224003 47 H 4.009795 4.729885 5.643609 5.964745 5.410640 48 H 2.667640 3.194168 3.932056 4.239972 3.851865 31 32 33 34 35 31 C 0.000000 32 H 6.521079 0.000000 33 H 3.126950 4.160685 0.000000 34 H 4.436459 4.966690 4.922467 0.000000 35 H 2.829499 7.122983 4.805045 3.491636 0.000000 36 H 7.853817 8.688764 8.564181 5.241304 5.205600 37 H 9.142061 8.295835 9.269040 5.645305 6.815038 38 H 11.044240 9.041323 10.891864 7.034669 8.943029 39 H 9.457057 7.349360 9.475360 5.032762 8.087126 40 H 7.137684 6.431446 7.560430 2.773600 5.630559 41 H 3.369215 5.305726 4.168689 3.168504 4.521892 42 H 3.390719 8.058305 4.830399 6.932891 6.062186 43 H 2.135858 8.065496 4.146880 6.558220 4.572580 44 H 2.798476 5.152636 2.701708 3.637228 2.572544 45 H 4.102837 4.584973 3.798532 2.551561 3.015335 46 H 4.247513 7.399984 6.230956 2.666313 3.062484 47 H 4.431562 8.584644 6.841844 3.900780 2.517843 48 H 3.068186 7.894269 5.736475 3.760678 2.475936 36 37 38 39 40 36 H 0.000000 37 H 2.317555 0.000000 38 H 4.715503 2.459204 0.000000 39 H 6.298212 4.958141 4.302717 0.000000 40 H 4.758250 4.298780 4.957945 2.474831 0.000000 41 H 8.217042 8.813388 10.102721 7.357557 5.453764 42 H 11.094122 12.247758 13.929669 11.596781 9.507176 43 H 9.723093 11.165110 13.140864 11.561128 9.247312 44 H 6.045279 7.109121 9.067644 8.318275 6.123097 45 H 4.824482 5.515486 7.342758 6.691154 4.613352 46 H 5.813493 6.883978 8.459715 6.376896 4.039412 47 H 5.373150 6.968367 8.864916 7.534797 5.146493 48 H 6.703581 8.114711 9.927659 8.089476 5.702807 41 42 43 44 45 41 H 0.000000 42 H 4.290960 0.000000 43 H 4.954162 2.524788 0.000000 44 H 4.462604 5.972130 4.520609 0.000000 45 H 4.568117 7.196824 6.080104 1.773415 0.000000 46 H 3.495273 6.397055 6.058875 4.767180 4.401650 47 H 4.899227 6.879359 5.990165 4.921247 4.818850 48 H 3.558624 5.137272 4.548429 4.419680 4.733903 46 47 48 46 H 0.000000 47 H 1.775947 0.000000 48 H 1.773877 1.771751 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301524 0.0722810 0.0654962 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.7142532968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.002465 0.000514 -0.000306 Rot= 1.000000 -0.000010 -0.000033 0.000057 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 3.11D-15 for 2568. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3137 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3642 723. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976487 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035543 -0.000053023 -0.000003294 2 9 0.000011259 0.000029122 -0.000032159 3 9 0.000042767 -0.000013685 -0.000020797 4 8 0.000036795 -0.000004155 0.000046087 5 7 0.000092987 0.000072287 0.000007457 6 7 -0.000003943 -0.000017323 0.000077978 7 7 0.000025310 0.000091004 -0.000009737 8 7 -0.000046962 -0.000088608 0.000022513 9 7 -0.000007760 -0.000048002 0.000057144 10 6 -0.000060527 -0.000058271 -0.000056312 11 6 0.000024500 0.000003740 -0.000033596 12 6 -0.000040266 -0.000007113 0.000027679 13 6 0.000006272 0.000009853 -0.000047912 14 6 -0.000090294 -0.000042014 0.000027028 15 6 0.000006649 -0.000003562 -0.000005676 16 6 0.000021894 0.000046447 0.000021982 17 6 -0.000004438 0.000053505 0.000010096 18 6 -0.000019270 -0.000021448 -0.000031877 19 6 0.000031111 0.000086553 -0.000109183 20 6 -0.000021333 -0.000001478 0.000000211 21 6 -0.000023666 0.000018122 0.000028117 22 6 -0.000008771 -0.000007835 0.000040207 23 6 -0.000040799 -0.000023307 0.000035694 24 6 0.000051498 -0.000025886 -0.000019346 25 6 0.000032786 -0.000009282 -0.000014233 26 6 -0.000029799 0.000040062 -0.000003579 27 6 -0.000001854 0.000014154 -0.000005222 28 6 -0.000019116 0.000007480 0.000026152 29 6 -0.000024817 0.000007109 0.000010924 30 6 -0.000003799 0.000010847 -0.000014272 31 6 0.000001959 -0.000045603 -0.000004187 32 1 -0.000010822 -0.000002224 -0.000001720 33 1 0.000013629 0.000010852 0.000021742 34 1 0.000091722 0.000026757 -0.000026565 35 1 0.000007312 -0.000052610 0.000019886 36 1 -0.000001781 0.000006698 0.000002264 37 1 0.000006699 -0.000010888 0.000001154 38 1 -0.000013035 0.000003091 -0.000005454 39 1 -0.000004048 0.000000928 -0.000008950 40 1 0.000002583 -0.000000396 0.000008664 41 1 0.000003692 -0.000008525 -0.000010828 42 1 -0.000000102 0.000003804 -0.000005305 43 1 0.000007225 -0.000000001 -0.000002457 44 1 0.000008379 -0.000008555 0.000020153 45 1 0.000002232 0.000011228 -0.000037401 46 1 -0.000013688 -0.000013718 -0.000009775 47 1 0.000001851 0.000013326 0.000000140 48 1 -0.000004673 0.000000546 0.000006566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109183 RMS 0.000032344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243304 RMS 0.000037952 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= -5.02D-07 DEPred=-7.35D-07 R= 6.83D-01 Trust test= 6.83D-01 RLast= 6.54D-03 DXMaxT set to 5.39D-02 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00244 0.00303 0.00334 0.00749 0.00937 Eigenvalues --- 0.01096 0.01160 0.01274 0.01564 0.01615 Eigenvalues --- 0.01721 0.01792 0.01938 0.02036 0.02070 Eigenvalues --- 0.02072 0.02131 0.02139 0.02167 0.02173 Eigenvalues --- 0.02174 0.02177 0.02202 0.02204 0.02210 Eigenvalues --- 0.02227 0.02229 0.02238 0.02245 0.02255 Eigenvalues --- 0.02261 0.02344 0.02395 0.02496 0.02506 Eigenvalues --- 0.03038 0.04118 0.04392 0.04682 0.05035 Eigenvalues --- 0.05369 0.05470 0.05613 0.05621 0.05923 Eigenvalues --- 0.06882 0.07706 0.08214 0.09549 0.12674 Eigenvalues --- 0.15136 0.15842 0.15918 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16011 0.16026 0.16078 0.16332 0.17049 Eigenvalues --- 0.18849 0.19121 0.19983 0.22000 0.22044 Eigenvalues --- 0.22300 0.22929 0.23138 0.23397 0.23612 Eigenvalues --- 0.23834 0.24267 0.24663 0.24843 0.24991 Eigenvalues --- 0.25002 0.25006 0.25126 0.25310 0.25803 Eigenvalues --- 0.26465 0.27435 0.29053 0.29385 0.30112 Eigenvalues --- 0.30598 0.32100 0.33336 0.34389 0.34456 Eigenvalues --- 0.34549 0.34578 0.34693 0.34801 0.35330 Eigenvalues --- 0.35379 0.35416 0.35451 0.35489 0.35497 Eigenvalues --- 0.35643 0.35795 0.35829 0.35903 0.36009 Eigenvalues --- 0.36786 0.39452 0.41260 0.41673 0.42338 Eigenvalues --- 0.42865 0.43202 0.45317 0.45432 0.46575 Eigenvalues --- 0.46637 0.46776 0.46870 0.47146 0.47498 Eigenvalues --- 0.47804 0.48045 0.48405 0.49801 0.52259 Eigenvalues --- 0.52371 0.53547 0.54332 0.56133 0.59195 Eigenvalues --- 0.63078 0.64056 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.04798273D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51866 0.26151 0.16249 0.03919 -0.02442 RFO-DIIS coefs: 3.00000 -0.94423 -0.68151 -0.46498 -0.86672 Iteration 1 RMS(Cart)= 0.00062213 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28640 0.00003 0.00016 -0.00015 0.00001 3.28641 R2 3.24215 -0.00003 -0.00000 -0.00003 -0.00003 3.24211 R3 2.56230 -0.00002 -0.00002 0.00000 -0.00002 2.56228 R4 2.53658 0.00005 -0.00000 0.00001 0.00001 2.53659 R5 2.64873 0.00010 0.00001 0.00003 0.00004 2.64877 R6 1.84467 -0.00005 -0.00012 0.00012 0.00000 1.84468 R7 2.55134 -0.00001 0.00004 -0.00007 -0.00003 2.55131 R8 2.54582 0.00006 0.00001 0.00002 0.00004 2.54586 R9 2.72872 0.00012 0.00001 0.00008 0.00009 2.72881 R10 2.49739 -0.00001 -0.00003 0.00002 -0.00001 2.49738 R11 2.56641 0.00002 0.00001 0.00003 0.00004 2.56644 R12 2.49497 -0.00000 -0.00003 0.00001 -0.00002 2.49496 R13 2.46431 0.00001 -0.00007 0.00010 0.00003 2.46435 R14 2.60484 0.00001 0.00001 -0.00001 0.00001 2.60484 R15 2.19722 0.00005 0.00000 0.00002 0.00002 2.19725 R16 2.04403 -0.00001 -0.00001 -0.00001 -0.00001 2.04402 R17 2.04311 -0.00002 -0.00000 -0.00002 -0.00003 2.04308 R18 2.93733 0.00008 -0.00001 0.00009 0.00009 2.93742 R19 2.06278 -0.00002 0.00001 -0.00005 -0.00004 2.06274 R20 2.06274 -0.00004 -0.00001 -0.00003 -0.00004 2.06270 R21 2.95986 0.00024 -0.00005 0.00023 0.00018 2.96004 R22 2.88156 0.00007 -0.00006 0.00015 0.00009 2.88164 R23 2.89956 0.00001 -0.00001 0.00000 -0.00001 2.89955 R24 2.84234 0.00007 -0.00001 0.00001 -0.00000 2.84234 R25 2.06702 -0.00004 0.00002 -0.00009 -0.00006 2.06695 R26 2.06410 -0.00001 -0.00001 0.00001 0.00000 2.06410 R27 2.06585 -0.00001 0.00001 -0.00004 -0.00003 2.06582 R28 2.06498 -0.00001 -0.00000 0.00000 -0.00000 2.06498 R29 2.59226 0.00000 -0.00000 0.00002 0.00001 2.59227 R30 2.04177 0.00000 -0.00000 0.00001 0.00001 2.04177 R31 2.77722 0.00002 0.00001 0.00001 0.00002 2.77724 R32 2.70188 -0.00003 0.00001 -0.00007 -0.00006 2.70182 R33 2.65054 0.00004 -0.00002 0.00008 0.00006 2.65060 R34 2.64929 0.00005 -0.00001 0.00009 0.00008 2.64936 R35 2.61765 0.00001 0.00003 -0.00003 -0.00001 2.61764 R36 2.05087 -0.00001 0.00000 -0.00002 -0.00002 2.05086 R37 2.65005 0.00003 -0.00002 0.00009 0.00006 2.65011 R38 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R39 2.64817 0.00002 -0.00000 0.00004 0.00004 2.64820 R40 2.61966 -0.00000 0.00001 -0.00002 -0.00001 2.61964 R41 2.04997 -0.00000 -0.00001 0.00001 0.00000 2.04998 R42 2.04887 -0.00001 -0.00000 -0.00001 -0.00001 2.04887 R43 2.63749 0.00002 0.00001 0.00001 0.00002 2.63751 R44 2.63919 0.00002 -0.00004 0.00005 0.00002 2.63921 R45 2.62084 -0.00000 -0.00002 0.00002 0.00001 2.62085 R46 2.04611 0.00000 0.00000 0.00001 0.00001 2.04612 R47 2.62033 0.00001 0.00001 0.00001 0.00002 2.62035 R48 2.62931 -0.00002 -0.00001 -0.00002 -0.00003 2.62928 R49 2.04875 0.00001 0.00000 0.00001 0.00001 2.04876 R50 2.61816 0.00001 0.00002 -0.00000 0.00001 2.61817 R51 2.04942 -0.00000 -0.00000 -0.00000 -0.00001 2.04942 A1 1.56347 0.00002 -0.00004 0.00004 -0.00000 1.56346 A2 1.86070 0.00013 -0.00005 0.00013 0.00008 1.86079 A3 1.91337 0.00001 0.00002 0.00003 0.00005 1.91342 A4 2.10677 -0.00006 -0.00025 0.00015 -0.00010 2.10667 A5 2.26249 0.00004 0.00022 -0.00016 0.00005 2.26254 A6 1.78616 -0.00004 -0.00007 -0.00002 -0.00009 1.78607 A7 1.78448 -0.00005 -0.00005 -0.00003 -0.00008 1.78441 A8 1.96204 0.00000 -0.00000 -0.00006 -0.00006 1.96199 A9 2.01200 0.00007 0.00008 0.00002 0.00010 2.01210 A10 2.12090 -0.00004 -0.00003 -0.00004 -0.00007 2.12083 A11 2.15026 -0.00003 -0.00006 0.00002 -0.00004 2.15023 A12 1.92876 0.00001 0.00002 -0.00001 0.00001 1.92877 A13 2.14599 0.00001 0.00003 -0.00006 -0.00004 2.14595 A14 2.20841 -0.00002 -0.00003 0.00007 0.00003 2.20844 A15 1.96902 0.00005 -0.00001 0.00009 0.00008 1.96910 A16 1.90218 -0.00002 0.00010 0.00000 0.00010 1.90228 A17 1.85484 -0.00002 -0.00015 0.00013 -0.00002 1.85482 A18 1.92656 0.00000 0.00005 -0.00001 0.00003 1.92660 A19 1.91249 -0.00002 -0.00001 -0.00009 -0.00011 1.91238 A20 1.89626 0.00000 0.00002 -0.00012 -0.00010 1.89616 A21 1.92011 -0.00005 0.00005 -0.00013 -0.00008 1.92003 A22 1.92551 0.00008 -0.00008 0.00004 -0.00005 1.92546 A23 1.87004 -0.00003 -0.00004 0.00007 0.00004 1.87007 A24 1.90823 0.00003 0.00002 0.00001 0.00003 1.90826 A25 1.91393 0.00002 0.00006 -0.00006 0.00000 1.91393 A26 1.92580 -0.00005 -0.00000 0.00006 0.00006 1.92586 A27 1.94541 -0.00004 -0.00001 -0.00003 -0.00004 1.94536 A28 1.92851 0.00019 0.00004 -0.00013 -0.00009 1.92842 A29 1.88424 -0.00004 0.00000 0.00014 0.00014 1.88438 A30 1.91122 -0.00008 -0.00000 0.00014 0.00013 1.91134 A31 1.90341 0.00003 -0.00001 -0.00003 -0.00004 1.90336 A32 1.88990 -0.00005 -0.00001 -0.00009 -0.00010 1.88980 A33 1.92219 0.00003 0.00002 0.00007 0.00009 1.92228 A34 1.92829 -0.00002 -0.00002 -0.00004 -0.00006 1.92823 A35 1.93057 -0.00001 -0.00002 -0.00002 -0.00004 1.93053 A36 1.89724 -0.00001 0.00001 -0.00001 0.00001 1.89725 A37 1.89458 -0.00001 0.00002 0.00002 0.00003 1.89462 A38 1.89008 0.00000 -0.00001 -0.00001 -0.00003 1.89006 A39 1.98137 -0.00002 0.00002 0.00002 0.00003 1.98140 A40 2.14007 -0.00011 -0.00031 0.00032 -0.00001 2.14007 A41 2.16148 0.00014 0.00033 -0.00034 -0.00002 2.16145 A42 1.92831 -0.00000 0.00003 -0.00002 -0.00000 1.92830 A43 2.10733 -0.00000 0.00006 -0.00008 -0.00002 2.10731 A44 2.24725 0.00000 -0.00009 0.00010 0.00002 2.24726 A45 1.98950 0.00001 0.00002 0.00002 0.00004 1.98954 A46 2.08843 0.00000 0.00001 -0.00002 -0.00001 2.08842 A47 2.20513 -0.00001 -0.00003 0.00001 -0.00003 2.20510 A48 2.11613 -0.00000 0.00001 -0.00003 -0.00002 2.11611 A49 2.09326 -0.00000 -0.00000 -0.00001 -0.00001 2.09324 A50 2.07380 0.00000 -0.00001 0.00004 0.00003 2.07383 A51 2.10922 -0.00001 0.00000 -0.00002 -0.00002 2.10920 A52 2.09746 0.00001 -0.00003 0.00007 0.00004 2.09750 A53 2.07632 -0.00000 0.00003 -0.00005 -0.00002 2.07630 A54 2.09148 -0.00001 0.00001 -0.00005 -0.00004 2.09144 A55 2.10078 -0.00001 0.00001 -0.00005 -0.00004 2.10074 A56 2.09089 0.00002 -0.00002 0.00009 0.00008 2.09096 A57 2.09454 0.00000 0.00002 -0.00004 -0.00002 2.09452 A58 2.09735 -0.00004 -0.00001 -0.00006 -0.00006 2.09729 A59 2.09129 0.00003 -0.00001 0.00010 0.00009 2.09138 A60 2.09200 -0.00002 0.00000 -0.00007 -0.00007 2.09193 A61 2.09108 0.00002 -0.00002 0.00010 0.00008 2.09116 A62 2.10011 0.00000 0.00002 -0.00003 -0.00001 2.10010 A63 2.10853 0.00001 0.00001 0.00000 0.00001 2.10854 A64 2.08162 0.00000 -0.00005 0.00007 0.00002 2.08165 A65 2.09301 -0.00001 0.00004 -0.00007 -0.00003 2.09298 A66 2.09901 -0.00005 0.00003 -0.00004 -0.00002 2.09899 A67 2.14153 0.00009 -0.00003 0.00011 0.00007 2.14160 A68 2.04253 -0.00004 0.00002 -0.00006 -0.00005 2.04248 A69 2.09518 0.00002 0.00000 0.00003 0.00003 2.09521 A70 2.08542 -0.00000 0.00004 -0.00004 -0.00000 2.08542 A71 2.10258 -0.00002 -0.00004 0.00001 -0.00003 2.10255 A72 2.07151 -0.00001 0.00000 0.00000 0.00000 2.07151 A73 2.07598 0.00001 0.00001 0.00001 0.00002 2.07600 A74 2.13569 -0.00000 -0.00001 -0.00001 -0.00002 2.13567 A75 2.06328 -0.00000 -0.00000 0.00002 0.00002 2.06330 A76 2.09892 0.00000 -0.00001 -0.00000 -0.00001 2.09891 A77 2.12098 -0.00000 0.00001 -0.00002 -0.00001 2.12097 A78 2.08222 0.00001 0.00001 -0.00003 -0.00002 2.08220 A79 2.12048 -0.00001 0.00001 -0.00003 -0.00002 2.12046 A80 2.08048 0.00000 -0.00002 0.00006 0.00004 2.08052 A81 2.08395 0.00004 0.00001 0.00001 0.00002 2.08397 A82 2.05177 -0.00005 0.00001 -0.00007 -0.00005 2.05171 A83 2.14747 0.00001 -0.00002 0.00005 0.00004 2.14750 A84 3.14127 -0.00009 -0.00081 -0.00040 -0.00121 3.14006 A85 3.14251 0.00007 0.00075 0.00109 0.00184 3.14434 D1 -0.00039 0.00004 0.00061 -0.00019 0.00042 0.00003 D2 3.11732 -0.00000 0.00012 0.00014 0.00025 3.11757 D3 0.00767 -0.00003 -0.00059 0.00015 -0.00045 0.00723 D4 -3.10951 -0.00001 -0.00022 0.00005 -0.00017 -3.10968 D5 1.23958 -0.00000 -0.00171 0.00178 0.00007 1.23965 D6 -0.86715 -0.00006 -0.00171 0.00182 0.00012 -0.86704 D7 -2.96406 -0.00002 -0.00164 0.00169 0.00005 -2.96401 D8 0.00295 -0.00001 -0.00006 -0.00013 -0.00020 0.00275 D9 3.11204 -0.00001 -0.00062 0.00059 -0.00002 3.11203 D10 -0.00418 -0.00000 -0.00010 0.00010 -0.00001 -0.00419 D11 -3.13776 0.00001 0.00016 0.00008 0.00024 -3.13752 D12 -3.10950 -0.00001 0.00050 -0.00072 -0.00021 -3.10971 D13 0.04011 0.00001 0.00076 -0.00074 0.00003 0.04015 D14 -1.58283 0.00002 -0.00059 0.00092 0.00033 -1.58251 D15 2.55392 -0.00001 -0.00071 0.00087 0.00016 2.55407 D16 0.51332 0.00001 -0.00071 0.00094 0.00023 0.51355 D17 1.51901 0.00002 -0.00126 0.00181 0.00055 1.51956 D18 -0.62742 -0.00000 -0.00138 0.00176 0.00038 -0.62704 D19 -2.66802 0.00001 -0.00138 0.00183 0.00045 -2.66757 D20 -0.00088 0.00003 0.00022 0.00014 0.00035 -0.00052 D21 3.13351 -0.00000 -0.00005 0.00007 0.00002 3.13352 D22 -0.00152 -0.00003 -0.00028 -0.00008 -0.00036 -0.00188 D23 -3.13577 -0.00000 -0.00001 -0.00001 -0.00002 -3.13578 D24 0.00335 0.00002 0.00022 -0.00001 0.00021 0.00355 D25 3.13657 -0.00000 -0.00005 0.00000 -0.00005 3.13652 D26 -0.00706 -0.00003 -0.00045 0.00017 -0.00027 -0.00733 D27 -3.12444 0.00001 0.00009 -0.00017 -0.00010 -3.12454 D28 0.01332 -0.00000 -0.00002 -0.00006 -0.00008 0.01324 D29 3.13920 0.00001 0.00013 -0.00003 0.00009 3.13930 D30 0.90046 -0.00005 -0.00060 0.00004 -0.00057 0.89989 D31 3.01756 0.00003 -0.00067 0.00001 -0.00066 3.01690 D32 -1.15205 -0.00000 -0.00062 0.00005 -0.00057 -1.15262 D33 3.03325 -0.00004 -0.00045 0.00010 -0.00036 3.03289 D34 -1.13284 0.00005 -0.00052 0.00007 -0.00045 -1.13329 D35 0.98074 0.00001 -0.00047 0.00011 -0.00036 0.98038 D36 -1.16224 -0.00005 -0.00040 -0.00012 -0.00052 -1.16276 D37 0.95486 0.00004 -0.00047 -0.00015 -0.00062 0.95425 D38 3.06844 0.00000 -0.00042 -0.00011 -0.00052 3.06791 D39 -1.04706 -0.00000 -0.00030 0.00024 -0.00006 -1.04711 D40 1.08231 -0.00000 -0.00029 0.00030 0.00001 1.08232 D41 -3.13713 0.00002 -0.00028 0.00020 -0.00007 -3.13720 D42 3.12230 -0.00001 -0.00031 0.00036 0.00005 3.12235 D43 -1.03153 -0.00001 -0.00030 0.00043 0.00013 -1.03140 D44 1.03222 0.00001 -0.00028 0.00033 0.00004 1.03226 D45 1.01595 -0.00002 -0.00039 0.00039 -0.00000 1.01594 D46 -3.13788 -0.00002 -0.00039 0.00045 0.00007 -3.13781 D47 -1.07413 0.00000 -0.00037 0.00035 -0.00002 -1.07415 D48 -0.01834 0.00005 -0.00060 0.00085 0.00025 -0.01808 D49 3.13995 0.00004 -0.00063 0.00077 0.00014 3.14009 D50 2.06519 -0.00002 -0.00054 0.00072 0.00018 2.06537 D51 -1.05971 -0.00002 -0.00057 0.00063 0.00007 -1.05964 D52 -2.11505 -0.00001 -0.00048 0.00073 0.00025 -2.11480 D53 1.04323 -0.00001 -0.00051 0.00065 0.00014 1.04338 D54 1.00247 0.00008 0.00014 0.00006 0.00020 1.00268 D55 3.09866 0.00008 0.00017 0.00006 0.00023 3.09889 D56 -1.09186 0.00007 0.00013 0.00000 0.00013 -1.09173 D57 -1.13685 -0.00008 0.00011 0.00015 0.00025 -1.13660 D58 0.95934 -0.00008 0.00013 0.00015 0.00028 0.95962 D59 3.05200 -0.00009 0.00009 0.00009 0.00018 3.05218 D60 3.08117 0.00002 0.00013 0.00020 0.00033 3.08150 D61 -1.10583 0.00002 0.00016 0.00020 0.00036 -1.10547 D62 0.98684 0.00000 0.00012 0.00014 0.00026 0.98709 D63 2.36077 0.00000 0.00127 -0.00146 -0.00018 2.36058 D64 -0.80719 -0.00004 0.00071 -0.00108 -0.00037 -0.80756 D65 -1.77306 0.00002 0.00128 -0.00149 -0.00021 -1.77327 D66 1.34217 -0.00002 0.00072 -0.00111 -0.00040 1.34177 D67 0.30048 -0.00002 0.00125 -0.00150 -0.00025 0.30024 D68 -2.86747 -0.00007 0.00069 -0.00113 -0.00044 -2.86791 D69 -0.01334 0.00003 0.00048 -0.00008 0.00040 -0.01294 D70 -3.13798 0.00002 0.00032 -0.00011 0.00021 -3.13778 D71 3.10135 0.00000 0.00007 0.00002 0.00009 3.10144 D72 -0.02329 -0.00000 -0.00009 -0.00001 -0.00010 -0.02339 D73 2.86361 0.00000 -0.00071 0.00077 0.00005 2.86366 D74 -0.28056 0.00000 -0.00071 0.00081 0.00010 -0.28047 D75 -0.29581 0.00001 -0.00054 0.00080 0.00026 -0.29555 D76 2.84321 0.00001 -0.00054 0.00084 0.00030 2.84351 D77 3.12735 0.00000 -0.00002 0.00005 0.00003 3.12738 D78 -0.03480 0.00000 -0.00006 0.00016 0.00010 -0.03470 D79 -0.01170 -0.00000 -0.00002 0.00001 -0.00001 -0.01171 D80 3.10935 0.00000 -0.00006 0.00012 0.00006 3.10940 D81 -3.13047 -0.00000 0.00002 -0.00006 -0.00005 -3.13052 D82 0.00348 -0.00000 0.00003 -0.00009 -0.00006 0.00342 D83 0.00860 -0.00000 0.00002 -0.00002 -0.00000 0.00860 D84 -3.14062 0.00000 0.00003 -0.00005 -0.00002 -3.14064 D85 0.00637 0.00000 0.00002 0.00003 0.00005 0.00642 D86 3.13806 0.00000 -0.00002 0.00005 0.00003 3.13808 D87 -3.11492 -0.00000 0.00006 -0.00008 -0.00002 -3.11494 D88 0.01677 -0.00000 0.00001 -0.00006 -0.00004 0.01673 D89 3.14066 -0.00001 -0.00005 -0.00005 -0.00010 3.14055 D90 0.00218 -0.00000 -0.00002 -0.00005 -0.00007 0.00212 D91 0.00892 -0.00000 -0.00001 -0.00007 -0.00008 0.00883 D92 -3.12956 -0.00000 0.00003 -0.00007 -0.00005 -3.12960 D93 3.13949 0.00000 0.00005 0.00004 0.00009 3.13958 D94 0.00091 0.00000 0.00004 0.00004 0.00007 0.00098 D95 -0.00523 0.00000 0.00001 0.00004 0.00005 -0.00517 D96 3.13937 0.00000 -0.00000 0.00004 0.00004 3.13941 D97 -0.00024 -0.00000 -0.00001 -0.00000 -0.00002 -0.00026 D98 -3.13415 -0.00000 -0.00003 0.00002 -0.00000 -3.13415 D99 3.13832 0.00000 -0.00000 0.00000 -0.00000 3.13832 D100 0.00442 -0.00000 -0.00001 0.00003 0.00001 0.00443 D101 -3.12649 -0.00000 0.00002 -0.00004 -0.00003 -3.12652 D102 0.01142 0.00000 -0.00004 0.00010 0.00007 0.01148 D103 -0.00067 0.00000 0.00004 0.00003 0.00008 -0.00059 D104 3.13724 0.00001 -0.00001 0.00018 0.00017 3.13741 D105 -0.01339 0.00001 -0.00007 0.00028 0.00020 -0.01319 D106 3.12620 -0.00000 -0.00000 0.00000 0.00000 3.12620 D107 -3.13880 0.00001 -0.00010 0.00020 0.00010 -3.13870 D108 0.00079 -0.00000 -0.00003 -0.00007 -0.00011 0.00068 D109 -3.14126 0.00000 -0.00002 0.00001 -0.00001 -3.14127 D110 0.00019 -0.00000 -0.00003 0.00001 -0.00002 0.00017 D111 0.00405 -0.00000 0.00003 -0.00013 -0.00010 0.00395 D112 -3.13769 -0.00001 0.00001 -0.00013 -0.00012 -3.13781 D113 -3.14151 -0.00000 0.00000 -0.00002 -0.00002 -3.14154 D114 -0.00072 -0.00000 -0.00001 -0.00001 -0.00003 -0.00074 D115 0.00023 0.00000 0.00002 -0.00002 -0.00001 0.00022 D116 3.14102 -0.00000 0.00000 -0.00001 -0.00001 3.14101 D117 -0.00013 -0.00000 -0.00001 -0.00001 -0.00002 -0.00015 D118 -3.14069 -0.00000 0.00000 -0.00004 -0.00004 -3.14073 D119 -3.14091 -0.00000 0.00000 -0.00003 -0.00002 -3.14093 D120 0.00171 -0.00000 0.00001 -0.00005 -0.00004 0.00168 D121 3.13923 -0.00001 0.00008 -0.00020 -0.00012 3.13911 D122 -0.00039 0.00000 0.00002 0.00006 0.00008 -0.00031 D123 -0.00337 -0.00001 0.00007 -0.00018 -0.00010 -0.00347 D124 3.14019 0.00001 0.00001 0.00009 0.00010 3.14029 Item Value Threshold Converged? Maximum Force 0.000243 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.003325 0.000006 NO RMS Displacement 0.000622 0.000004 NO Predicted change in Energy=-2.762489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964663 7.972044 6.687872 2 9 0 -2.018612 10.804720 2.790060 3 9 0 2.370570 9.383069 -0.060016 4 8 0 1.083512 8.432886 4.455731 5 7 0 1.114178 11.196273 5.102797 6 7 0 2.094186 10.923749 5.990535 7 7 0 2.726706 12.592456 4.597874 8 7 0 -0.485135 7.382152 6.489029 9 7 0 3.762985 4.211370 11.983380 10 6 0 3.034868 11.785689 5.646021 11 6 0 1.510117 12.188449 4.281943 12 6 0 -0.114158 10.437066 5.104415 13 6 0 -0.057053 9.195971 4.170271 14 6 0 -1.350936 8.336135 4.370552 15 6 0 -1.357829 7.109206 3.449189 16 6 0 -1.470340 7.890099 5.802024 17 6 0 -2.181997 7.277865 8.047654 18 6 0 -0.860870 7.035381 7.769117 19 6 0 2.982080 4.695000 11.270473 20 6 0 0.127438 6.444169 8.682128 21 6 0 -0.104344 6.382378 10.064102 22 6 0 0.825501 5.808237 10.915287 23 6 0 2.019149 5.287295 10.395197 24 6 0 2.266181 5.352566 9.017319 25 6 0 1.327071 5.926068 8.174186 26 6 0 0.057879 9.650799 2.719325 27 6 0 1.175760 9.302833 1.959540 28 6 0 1.284080 9.733956 0.645815 29 6 0 0.311345 10.512788 0.037580 30 6 0 -0.808470 10.867736 0.783168 31 6 0 -0.914190 10.435813 2.095347 32 1 0 3.976067 11.837428 6.176518 33 1 0 0.887283 12.580166 3.489777 34 1 0 0.927789 8.011647 5.322447 35 1 0 -2.213981 8.965112 4.134106 36 1 0 -2.731730 7.068327 8.953898 37 1 0 -1.011933 6.803583 10.484425 38 1 0 0.639640 5.767561 11.983203 39 1 0 3.190491 4.951356 8.615477 40 1 0 1.514129 5.970850 7.107170 41 1 0 1.955815 8.698370 2.405077 42 1 0 0.431284 10.831381 -0.991745 43 1 0 -1.601664 11.474479 0.360252 44 1 0 -0.937505 11.092889 4.815472 45 1 0 -0.271708 10.112397 6.134565 46 1 0 -0.469643 6.499257 3.628510 47 1 0 -2.245580 6.498191 3.632535 48 1 0 -1.363123 7.415797 2.400354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910397 0.000000 3 F 8.717206 5.423001 0.000000 4 O 4.645702 4.245377 4.790755 0.000000 5 N 5.435537 3.913622 5.614345 2.838299 0.000000 6 N 5.898372 5.212707 6.249740 3.095397 1.350098 7 N 7.622859 5.383514 5.667711 4.474630 2.191922 8 N 2.556476 5.267627 7.419481 2.774707 4.361991 9 N 9.351275 12.704970 13.180618 9.036940 10.156155 10 C 7.184964 5.886974 6.226775 4.057815 2.081238 11 C 6.602289 4.073370 5.240529 3.783708 1.347213 12 C 4.087670 3.019661 5.827189 2.423209 1.444025 13 C 4.036150 2.888039 4.880951 1.401669 2.498519 14 C 2.847217 3.006270 5.880103 2.437858 3.846214 15 C 3.716917 3.811550 5.602314 2.953879 5.054637 16 C 1.739092 4.227001 7.165546 2.937565 4.254343 17 C 1.715651 6.333064 9.533732 4.989943 5.906849 18 C 2.544086 6.351322 8.789150 4.088052 5.321945 19 C 8.191642 11.586759 12.277292 8.001066 9.154006 20 C 3.984037 7.637827 9.491778 4.767757 6.030568 21 C 4.701850 8.725435 10.845603 6.088465 7.019467 22 C 6.076055 9.953548 11.645768 6.977192 7.930907 23 C 6.766869 10.226612 11.234337 6.785825 7.984015 24 C 6.296802 9.320095 9.932464 5.629845 7.127376 25 C 4.981378 7.998978 8.991208 4.491143 6.103590 26 C 5.263396 2.376626 3.625597 2.355916 3.030709 27 C 6.424268 3.626215 2.347896 2.645049 3.670010 28 C 7.593589 4.080698 1.342304 4.030939 4.693818 29 C 7.836708 3.618021 2.350786 4.943914 5.173792 30 C 6.920963 2.344362 3.608530 4.795395 4.739590 31 C 5.600525 1.355901 4.067371 3.684283 3.706391 32 H 7.960930 6.962094 6.891724 4.787367 3.123198 33 H 6.804416 3.476497 5.002259 4.262804 2.137399 34 H 4.125183 4.784926 5.738756 0.976161 3.197629 35 H 2.841025 2.286654 6.227636 3.355617 4.122267 36 H 2.450681 7.243070 10.613300 6.054057 6.830954 37 H 4.426316 8.730736 11.370150 6.587160 7.264846 38 H 6.774310 10.814488 12.692798 7.997738 8.777020 39 H 7.122228 9.763816 9.776324 5.819269 7.459824 40 H 4.923430 7.381327 7.984064 3.643787 5.610928 41 H 6.563611 4.514531 2.591817 2.244232 3.771680 42 H 8.870444 4.506079 2.593561 5.987752 6.143528 43 H 7.359592 2.554681 4.508798 5.764929 5.472197 44 H 4.165923 2.313898 6.134919 3.359990 2.074283 45 H 3.484145 3.836234 6.773949 2.734202 2.039611 46 H 4.213540 4.651808 5.476167 2.614481 5.171458 47 H 3.467623 4.394027 6.577711 3.937455 5.960002 48 H 4.610547 3.473664 4.885083 3.353367 5.266139 6 7 8 9 10 6 N 0.000000 7 N 2.263663 0.000000 8 N 4.409570 6.406221 0.000000 9 N 9.151782 11.218832 7.634677 0.000000 10 C 1.321557 1.358104 5.700196 9.902657 0.000000 11 C 2.204516 1.320274 5.652677 11.314652 2.085135 12 C 2.428756 3.601777 3.374505 10.055432 3.468211 13 C 3.305512 4.412286 2.974867 10.024152 4.294701 14 C 4.603147 5.898738 2.479443 10.055895 5.723768 15 C 5.738082 6.933176 3.174385 10.365936 6.781692 16 C 4.684487 6.416957 1.304076 8.895500 5.957924 17 C 5.984141 8.015062 2.306410 7.761195 7.300959 18 C 5.197607 7.335432 1.378424 6.864043 6.499980 19 C 8.213611 10.342079 6.488804 1.162733 9.050698 20 C 5.583852 7.825519 2.462670 5.394522 6.797274 21 C 6.484715 8.744115 3.731715 4.832509 7.653095 22 C 7.213265 9.463081 4.877165 3.509932 8.269002 23 C 7.153761 9.352806 5.090974 2.592471 8.112675 24 C 6.342640 8.494679 4.252201 3.512873 7.303534 25 C 5.507596 7.693485 2.871241 4.835683 6.606312 26 C 4.058049 4.393738 4.433090 11.363887 4.688898 27 C 4.440698 4.493090 5.192673 11.536642 4.817779 28 C 5.535152 5.086351 6.542496 12.852405 5.681278 29 C 6.227767 5.563746 7.215016 13.940008 6.363368 30 C 5.961981 5.479426 6.694079 13.807613 6.265877 31 C 4.945796 4.916286 5.367809 12.585423 5.479462 32 H 2.100208 2.150137 6.312645 9.587587 1.081647 33 H 3.233284 2.147442 6.156167 12.265713 3.145266 34 H 3.207361 4.974427 1.937403 8.176092 4.334499 35 H 5.083590 6.146795 3.322699 10.951406 6.147516 36 H 6.850932 8.904239 3.349814 7.715005 8.151639 37 H 6.842426 9.063110 4.071296 5.636159 8.037919 38 H 8.038286 10.270254 5.835921 3.489558 9.061725 39 H 6.615261 8.645382 4.892931 3.495440 7.453187 40 H 5.110240 7.184189 2.524070 5.650713 6.185464 41 H 4.222199 4.535035 4.936531 10.730468 4.604304 42 H 7.178162 6.293981 8.288485 14.942512 7.193698 43 H 6.757418 6.159716 7.453569 14.718333 7.038013 44 H 3.255846 3.965160 4.095729 10.992216 4.116980 45 H 2.505293 4.183610 2.761420 9.236315 3.737917 46 H 5.632807 6.948625 2.993712 9.641236 6.655698 47 H 6.631689 7.924366 3.469886 10.538929 7.739179 48 H 6.094925 6.953675 4.182015 11.330478 6.998045 11 12 13 14 15 11 C 0.000000 12 C 2.526276 0.000000 13 C 3.379854 1.554414 0.000000 14 C 4.799354 2.545994 1.566386 0.000000 15 C 5.892139 3.919330 2.562531 1.534377 0.000000 16 C 5.446979 2.968658 2.522955 1.504100 2.481590 17 C 7.205978 4.787396 4.819608 3.915568 4.674782 18 C 6.658534 4.385166 4.273870 3.671835 4.349046 19 C 10.351715 8.976541 8.939124 8.924225 9.264755 20 C 7.366830 5.366715 5.288034 4.935059 5.480141 21 C 8.351665 6.406175 6.531140 6.147167 6.771749 22 C 9.229141 7.488340 7.599400 7.345794 7.886829 23 C 9.233467 7.685279 7.637936 7.546472 7.935387 24 C 8.350132 6.843170 6.607802 6.601337 6.871921 25 C 7.375668 5.643557 5.351579 5.239062 5.561843 26 C 3.315182 2.517234 1.524900 2.537647 2.999437 27 C 3.719157 3.583380 2.533491 3.623765 3.667441 28 C 4.392841 4.725309 3.809180 4.771884 4.661319 29 C 4.717998 5.085234 4.353028 5.125977 5.099959 30 C 4.400176 4.397809 3.851219 4.424093 4.640691 31 C 3.705428 3.113606 2.564605 3.126652 3.618842 32 H 3.129464 4.454252 5.221914 6.625521 7.631831 33 H 1.081153 2.864056 3.578773 4.878236 5.913846 34 H 4.343666 2.648745 1.923551 2.490780 3.089910 35 H 4.927541 2.741788 2.169548 1.093785 2.155573 36 H 8.126259 5.746182 5.879104 4.951867 5.673720 37 H 8.592340 6.553832 6.819374 6.312137 7.050362 38 H 10.064539 8.348066 8.560449 8.277223 8.866752 39 H 8.601086 7.303511 6.951486 7.078183 7.213464 40 H 6.829382 5.158433 4.636313 4.614352 4.787988 41 H 3.987721 3.820246 2.723078 3.863795 3.820451 42 H 5.551333 6.133201 5.436860 6.177119 6.064437 43 H 5.056935 5.078975 4.700390 5.098488 5.353185 44 H 2.734184 1.091554 2.188556 2.822866 4.232390 45 H 3.304104 1.091531 2.178157 2.726093 4.172537 46 H 6.059153 4.220309 2.781367 2.168277 1.092276 47 H 6.848798 4.714248 3.515228 2.173269 1.093187 48 H 5.879974 4.242632 2.829742 2.174592 1.092739 16 17 18 19 20 16 C 0.000000 17 C 2.433956 0.000000 18 C 2.229676 1.371771 0.000000 19 C 7.741876 6.612521 5.701328 0.000000 20 C 3.597028 2.535960 1.469651 4.231796 0.000000 21 C 4.722762 3.030610 2.503138 3.718681 1.402638 22 C 5.979172 4.407739 3.774667 2.452812 2.424603 23 C 6.328378 5.207970 4.271605 1.429740 2.802058 24 C 5.544257 4.943006 3.764083 2.453897 2.424494 25 C 4.160539 3.762568 2.486311 3.720427 1.401982 26 C 3.865042 6.248115 5.760635 10.306941 6.770697 27 C 4.874664 7.241558 6.560517 10.544591 7.379981 28 C 6.129692 8.534242 7.913567 11.880978 8.760299 29 C 6.578884 8.991260 8.558219 12.928935 9.555924 30 C 5.873101 8.218668 7.968261 12.745764 9.101508 31 C 4.530940 6.856379 6.614941 11.503077 7.771994 32 H 6.736839 7.887491 6.999428 8.828967 7.083592 33 H 5.735991 7.636041 7.218963 11.274007 8.073929 34 H 2.448631 4.199518 3.184115 7.113316 3.792757 35 H 2.119104 4.261887 4.332214 9.806153 5.702797 36 H 3.492953 1.080459 2.214703 6.606574 2.939094 37 H 4.828616 2.744421 2.729368 4.584336 2.162318 38 H 6.867617 5.072593 4.649453 2.673087 3.408408 39 H 6.186686 5.882065 4.633898 2.675474 3.408112 40 H 3.780738 4.031642 2.685520 4.595189 2.151147 41 H 4.891942 7.139888 6.282689 9.781383 6.915617 42 H 7.643468 10.058203 9.634936 13.947176 10.626560 43 H 6.517508 8.777500 8.668659 13.638364 9.876610 44 H 3.393384 5.152685 5.019289 9.897634 6.139684 45 H 2.546745 3.917102 3.533681 8.143272 4.483893 46 H 2.767671 4.802835 4.193461 8.577257 5.089067 47 H 2.691670 4.483884 4.395146 9.429635 5.579653 48 H 3.436250 5.708027 5.405607 10.245122 6.528898 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.412064 1.402380 0.000000 24 C 2.788487 2.426001 1.401369 0.000000 25 C 2.414322 2.789102 2.412446 1.386256 0.000000 26 C 8.040811 9.084509 9.044654 7.938270 6.726067 27 C 8.709285 9.619786 9.380627 8.161242 7.074409 28 C 10.092815 11.003800 10.740743 9.499640 8.436719 29 C 10.851922 11.862616 11.726150 10.539685 9.395427 30 C 10.331987 11.442387 11.468559 10.376503 9.143728 31 C 8.977039 10.110999 10.198001 9.157939 7.893879 32 H 7.843509 8.290545 8.033121 7.283357 6.778793 33 H 9.089425 10.049927 10.107023 9.202895 8.149486 34 H 5.118897 6.012098 5.860542 4.744900 3.555486 35 H 6.803376 8.073953 8.405176 7.547722 6.172283 36 H 2.933639 4.253089 5.274492 5.284598 4.287957 37 H 1.085267 2.133664 3.390361 3.873485 3.402673 38 H 2.148130 1.084733 2.157652 3.407980 3.873797 39 H 3.873277 3.408306 2.156920 1.084802 2.148752 40 H 3.395917 3.873293 3.396088 2.143951 1.084213 41 H 8.262490 9.058375 8.688007 7.417040 6.431454 42 H 11.929471 12.929222 12.764038 11.557059 10.434501 43 H 11.060568 12.223182 12.332545 11.286401 10.020974 44 H 7.101491 8.260960 8.577881 7.801950 6.565462 45 H 5.420545 6.525715 6.832468 6.116138 4.923566 46 H 6.447011 7.433171 7.311019 6.151333 4.921372 47 H 6.779628 7.933854 8.086271 7.117889 5.806699 48 H 7.834890 8.937471 8.937997 7.823873 6.541679 26 27 28 29 30 26 C 0.000000 27 C 1.395712 0.000000 28 C 2.410379 1.386893 0.000000 29 C 2.828255 2.430048 1.386629 0.000000 30 C 2.445445 2.787461 2.383923 1.391358 0.000000 31 C 1.396607 2.381171 2.725094 2.396303 1.385478 32 H 5.664426 5.661165 6.500774 7.271273 7.274635 33 H 3.140493 3.628464 4.043078 4.064901 3.624048 34 H 3.196844 3.610789 4.996417 5.879246 5.637100 35 H 2.762810 4.041427 4.999572 5.055106 4.101735 36 H 7.302121 8.317604 9.605027 10.031218 9.213863 37 H 8.339539 9.149094 10.519364 11.164490 10.520130 38 H 10.061681 10.642340 12.028464 12.857794 12.391513 39 H 8.164719 8.203413 9.488054 10.620702 10.599071 40 H 5.908966 6.141230 7.480842 8.488521 8.328683 41 H 2.146634 1.082758 2.149108 3.406087 3.870143 42 H 3.912192 3.405993 2.147838 1.084157 2.165324 43 H 3.412494 3.871414 3.382082 2.165311 1.084505 44 H 2.732077 3.978258 4.916114 4.972364 4.040646 45 H 3.462017 4.492370 5.717523 6.137873 5.431031 46 H 3.322215 3.654155 4.736590 5.441796 5.224403 47 H 4.009839 4.729746 5.643507 5.964776 5.410832 48 H 2.667625 3.193924 3.931914 4.240035 3.852119 31 32 33 34 35 31 C 0.000000 32 H 6.521893 0.000000 33 H 3.128575 4.160628 0.000000 34 H 4.436625 4.965686 4.922569 0.000000 35 H 2.830010 7.123085 4.806413 3.491700 0.000000 36 H 7.853861 8.686352 8.563542 5.241123 5.205406 37 H 9.142170 8.293239 9.268281 5.645171 6.814960 38 H 11.044304 9.038397 10.890877 7.034530 8.942919 39 H 9.457260 7.347356 9.475036 5.032817 8.087103 40 H 7.137997 6.429929 7.560524 2.773785 5.630587 41 H 3.369209 5.306493 4.169733 3.168514 4.521935 42 H 3.390710 8.059877 4.832207 6.932997 6.062569 43 H 2.135885 8.066707 4.148653 6.558408 4.573164 44 H 2.798459 5.152667 2.701724 3.637361 2.573146 45 H 4.102763 4.584876 3.798427 2.551760 3.015049 46 H 4.247903 7.399511 6.232010 2.666377 3.062480 47 H 4.431751 8.584183 6.842925 3.900849 2.517593 48 H 3.068399 7.894123 5.737759 3.760577 2.475931 36 37 38 39 40 36 H 0.000000 37 H 2.317392 0.000000 38 H 4.715381 2.459140 0.000000 39 H 6.298317 4.958234 4.302861 0.000000 40 H 4.758380 4.298870 4.957999 2.474782 0.000000 41 H 8.216884 8.813264 10.102597 7.357555 5.453819 42 H 11.094190 12.247796 13.929643 11.596837 9.507352 43 H 9.723270 11.165301 13.140980 11.561342 9.247649 44 H 6.045073 7.109199 9.067682 8.318582 6.123534 45 H 4.823558 5.515203 7.342665 6.691643 4.613847 46 H 5.813832 6.884059 8.459716 6.376709 4.039263 47 H 5.373854 6.968755 8.865211 7.534804 5.146512 48 H 6.703936 8.114822 9.927675 8.089290 5.702680 41 42 43 44 45 41 H 0.000000 42 H 4.290959 0.000000 43 H 4.954164 2.524747 0.000000 44 H 4.462625 5.972080 4.520587 0.000000 45 H 4.568415 7.196904 6.080028 1.773317 0.000000 46 H 3.495102 6.397322 6.059358 4.767518 4.401622 47 H 4.898894 6.879397 5.990485 4.921549 4.818591 48 H 3.558141 5.137358 4.548826 4.419836 4.733621 46 47 48 46 H 0.000000 47 H 1.775941 0.000000 48 H 1.773898 1.771722 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301490 0.0722804 0.0654984 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.6793896525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000061 0.000033 -0.000054 Rot= 1.000000 -0.000002 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1399 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2873 33. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976513 A.U. after 7 cycles NFock= 7 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 -0.000020150 -0.000015505 0.000000332 2 9 0.000004500 0.000014497 -0.000020551 3 9 0.000037723 -0.000011477 -0.000019155 4 8 0.000023699 0.000000148 0.000020429 5 7 0.000022533 0.000057502 -0.000008258 6 7 0.000021689 -0.000014719 0.000025495 7 7 0.000035160 0.000032154 -0.000011882 8 7 -0.000075741 -0.000070664 0.000031098 9 7 0.000032594 0.000013659 0.000011748 10 6 -0.000033718 -0.000010850 -0.000005123 11 6 -0.000006184 -0.000005389 -0.000009588 12 6 -0.000029002 -0.000018701 0.000019311 13 6 0.000005419 0.000023160 -0.000039821 14 6 -0.000043795 -0.000030318 0.000028908 15 6 0.000003939 0.000000897 -0.000002159 16 6 0.000024636 -0.000000261 0.000004566 17 6 -0.000007615 0.000017476 0.000000112 18 6 -0.000002986 -0.000006744 -0.000011839 19 6 -0.000053196 -0.000032164 -0.000011965 20 6 -0.000004937 -0.000001172 0.000002555 21 6 -0.000010324 0.000002507 -0.000002725 22 6 0.000014722 -0.000007655 0.000023237 23 6 0.000007666 0.000022170 -0.000005074 24 6 0.000021653 -0.000007059 0.000002135 25 6 0.000000542 -0.000003480 -0.000007591 26 6 -0.000026846 0.000023505 -0.000000263 27 6 0.000000443 0.000006724 -0.000004917 28 6 -0.000028323 0.000010494 0.000030147 29 6 -0.000007554 0.000000899 -0.000002475 30 6 0.000001663 0.000002224 -0.000005817 31 6 0.000005983 -0.000025598 0.000009418 32 1 -0.000003534 0.000000563 -0.000000534 33 1 0.000009026 0.000011287 0.000009256 34 1 0.000084601 0.000031847 -0.000028714 35 1 0.000000288 -0.000023400 0.000003688 36 1 0.000000300 0.000002344 -0.000000439 37 1 0.000001675 -0.000007007 -0.000000273 38 1 -0.000002963 0.000000941 -0.000004549 39 1 -0.000003798 0.000002644 -0.000001270 40 1 -0.000002914 0.000003122 0.000004452 41 1 0.000004102 -0.000002929 -0.000008472 42 1 0.000000171 0.000002530 -0.000001410 43 1 0.000003678 -0.000000029 0.000000724 44 1 0.000006671 0.000006029 0.000008185 45 1 0.000007464 0.000011115 -0.000020035 46 1 -0.000013245 -0.000008490 -0.000008708 47 1 -0.000004031 0.000004123 0.000001777 48 1 -0.000001684 -0.000000947 0.000006034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084601 RMS 0.000019792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202635 RMS 0.000032930 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= -2.60D-07 DEPred=-2.76D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 3.41D-03 DXMaxT set to 5.39D-02 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00248 0.00302 0.00315 0.00759 0.00940 Eigenvalues --- 0.01089 0.01161 0.01305 0.01554 0.01628 Eigenvalues --- 0.01791 0.01819 0.02031 0.02066 0.02068 Eigenvalues --- 0.02129 0.02138 0.02155 0.02172 0.02173 Eigenvalues --- 0.02174 0.02201 0.02204 0.02210 0.02216 Eigenvalues --- 0.02228 0.02235 0.02244 0.02255 0.02260 Eigenvalues --- 0.02331 0.02394 0.02492 0.02504 0.02596 Eigenvalues --- 0.03060 0.04146 0.04484 0.05025 0.05213 Eigenvalues --- 0.05445 0.05572 0.05610 0.05731 0.05962 Eigenvalues --- 0.06994 0.07893 0.08256 0.09606 0.12685 Eigenvalues --- 0.14444 0.15725 0.15934 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16019 0.16055 0.16238 0.16974 Eigenvalues --- 0.18873 0.19217 0.20270 0.22030 0.22125 Eigenvalues --- 0.22328 0.22870 0.23330 0.23470 0.23641 Eigenvalues --- 0.23816 0.23919 0.24606 0.24864 0.24992 Eigenvalues --- 0.24998 0.25012 0.25134 0.25249 0.25808 Eigenvalues --- 0.26955 0.27664 0.29027 0.29424 0.30294 Eigenvalues --- 0.30878 0.31794 0.33302 0.34432 0.34491 Eigenvalues --- 0.34516 0.34593 0.34644 0.34800 0.35325 Eigenvalues --- 0.35413 0.35421 0.35451 0.35485 0.35490 Eigenvalues --- 0.35650 0.35782 0.35843 0.35894 0.36000 Eigenvalues --- 0.38056 0.39035 0.40922 0.41617 0.42337 Eigenvalues --- 0.42879 0.43364 0.45279 0.45399 0.45658 Eigenvalues --- 0.46616 0.46773 0.46861 0.47425 0.47524 Eigenvalues --- 0.47638 0.47990 0.48548 0.50024 0.52015 Eigenvalues --- 0.52646 0.53652 0.54090 0.56345 0.59130 Eigenvalues --- 0.63055 0.63530 1.26005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.71258059D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37476 0.43488 -0.01010 -0.58170 -0.62402 RFO-DIIS coefs: 0.15601 0.28347 0.01959 -0.01109 -0.04179 Iteration 1 RMS(Cart)= 0.00435571 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28641 0.00003 -0.00005 0.00009 0.00004 3.28645 R2 3.24211 -0.00002 0.00003 -0.00010 -0.00007 3.24204 R3 2.56228 -0.00001 0.00007 -0.00007 0.00001 2.56229 R4 2.53659 0.00004 -0.00023 0.00028 0.00005 2.53664 R5 2.64877 0.00007 -0.00033 0.00050 0.00017 2.64894 R6 1.84468 -0.00005 0.00003 -0.00018 -0.00015 1.84452 R7 2.55131 0.00002 -0.00005 0.00007 0.00003 2.55134 R8 2.54586 0.00003 0.00012 -0.00005 0.00007 2.54593 R9 2.72881 0.00008 -0.00014 0.00029 0.00015 2.72897 R10 2.49738 -0.00001 0.00002 -0.00002 -0.00000 2.49738 R11 2.56644 0.00001 0.00002 -0.00003 -0.00000 2.56644 R12 2.49496 0.00002 -0.00009 0.00013 0.00004 2.49500 R13 2.46435 -0.00000 0.00012 -0.00015 -0.00003 2.46432 R14 2.60484 0.00001 0.00008 -0.00014 -0.00006 2.60478 R15 2.19725 0.00002 0.00001 0.00001 0.00001 2.19726 R16 2.04402 -0.00000 0.00001 -0.00001 -0.00000 2.04402 R17 2.04308 -0.00001 -0.00001 0.00000 -0.00001 2.04307 R18 2.93742 0.00005 0.00023 -0.00011 0.00012 2.93754 R19 2.06274 -0.00000 -0.00004 0.00002 -0.00002 2.06272 R20 2.06270 -0.00002 -0.00006 0.00007 0.00000 2.06270 R21 2.96004 0.00020 0.00049 -0.00005 0.00043 2.96047 R22 2.88164 0.00003 0.00004 0.00024 0.00028 2.88192 R23 2.89955 0.00000 -0.00003 0.00004 0.00001 2.89956 R24 2.84234 0.00007 0.00030 -0.00038 -0.00008 2.84226 R25 2.06695 -0.00001 -0.00010 0.00007 -0.00002 2.06693 R26 2.06410 -0.00001 -0.00000 -0.00001 -0.00001 2.06409 R27 2.06582 0.00000 -0.00007 0.00008 0.00001 2.06583 R28 2.06498 -0.00001 0.00006 -0.00010 -0.00004 2.06494 R29 2.59227 -0.00000 -0.00005 0.00011 0.00006 2.59233 R30 2.04177 -0.00000 0.00002 -0.00002 -0.00000 2.04177 R31 2.77724 0.00001 0.00000 0.00001 0.00002 2.77725 R32 2.70182 -0.00001 -0.00012 0.00012 0.00000 2.70182 R33 2.65060 0.00001 0.00012 -0.00012 -0.00000 2.65060 R34 2.64936 0.00001 0.00018 -0.00021 -0.00003 2.64933 R35 2.61764 0.00001 -0.00013 0.00017 0.00004 2.61768 R36 2.05086 -0.00000 -0.00001 0.00000 -0.00001 2.05085 R37 2.65011 -0.00000 0.00018 -0.00020 -0.00002 2.65009 R38 2.04985 -0.00000 0.00003 -0.00004 -0.00001 2.04984 R39 2.64820 0.00000 0.00008 -0.00008 -0.00001 2.64820 R40 2.61964 0.00001 -0.00011 0.00014 0.00004 2.61968 R41 2.04998 -0.00000 0.00005 -0.00007 -0.00001 2.04996 R42 2.04887 -0.00000 -0.00000 -0.00001 -0.00001 2.04885 R43 2.63751 0.00001 -0.00001 0.00006 0.00005 2.63756 R44 2.63921 0.00000 0.00000 0.00004 0.00004 2.63924 R45 2.62085 -0.00001 0.00009 -0.00011 -0.00001 2.62084 R46 2.04612 0.00000 0.00002 -0.00004 -0.00001 2.04610 R47 2.62035 -0.00000 0.00009 -0.00012 -0.00003 2.62032 R48 2.62928 -0.00001 -0.00004 0.00002 -0.00002 2.62927 R49 2.04876 0.00000 0.00003 -0.00002 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0.00017 0.00007 0.00362 D25 3.13652 -0.00000 0.00026 -0.00024 0.00002 3.13654 D26 -0.00733 -0.00001 -0.00039 -0.00027 -0.00066 -0.00799 D27 -3.12454 0.00002 -0.00020 0.00073 0.00052 -3.12402 D28 0.01324 0.00000 0.00046 -0.00065 -0.00019 0.01304 D29 3.13930 0.00000 0.00010 0.00008 0.00018 3.13947 D30 0.89989 -0.00005 0.00077 0.00037 0.00114 0.90103 D31 3.01690 0.00005 0.00143 0.00014 0.00157 3.01847 D32 -1.15262 0.00001 0.00117 0.00026 0.00142 -1.15120 D33 3.03289 -0.00005 0.00084 0.00024 0.00109 3.03398 D34 -1.13329 0.00005 0.00150 0.00001 0.00152 -1.13177 D35 0.98038 0.00000 0.00124 0.00013 0.00137 0.98175 D36 -1.16276 -0.00005 0.00051 0.00054 0.00105 -1.16171 D37 0.95425 0.00005 0.00117 0.00031 0.00148 0.95573 D38 3.06791 0.00001 0.00091 0.00043 0.00134 3.06925 D39 -1.04711 0.00001 0.00027 -0.00022 0.00005 -1.04706 D40 1.08232 -0.00000 0.00083 -0.00033 0.00050 1.08282 D41 -3.13720 0.00003 0.00074 -0.00036 0.00038 -3.13682 D42 3.12235 -0.00001 -0.00052 0.00061 0.00009 3.12244 D43 -1.03140 -0.00002 0.00003 0.00050 0.00053 -1.03087 D44 1.03226 0.00001 -0.00005 0.00047 0.00042 1.03268 D45 1.01594 -0.00001 -0.00006 0.00022 0.00016 1.01610 D46 -3.13781 -0.00002 0.00050 0.00011 0.00060 -3.13721 D47 -1.07415 0.00001 0.00041 0.00008 0.00049 -1.07366 D48 -0.01808 0.00004 0.00048 0.00028 0.00076 -0.01732 D49 3.14009 0.00004 0.00019 0.00060 0.00079 3.14088 D50 2.06537 -0.00002 0.00053 -0.00020 0.00033 2.06570 D51 -1.05964 -0.00002 0.00024 0.00011 0.00035 -1.05929 D52 -2.11480 -0.00001 0.00052 -0.00018 0.00034 -2.11445 D53 1.04338 -0.00002 0.00023 0.00014 0.00036 1.04374 D54 1.00268 0.00008 0.00042 0.00030 0.00072 1.00340 D55 3.09889 0.00008 0.00048 0.00022 0.00069 3.09958 D56 -1.09173 0.00008 0.00056 0.00001 0.00057 -1.09116 D57 -1.13660 -0.00008 -0.00009 -0.00023 -0.00032 -1.13691 D58 0.95962 -0.00008 -0.00003 -0.00031 -0.00035 0.95927 D59 3.05218 -0.00009 0.00005 -0.00052 -0.00047 3.05172 D60 3.08150 0.00001 0.00010 0.00021 0.00031 3.08181 D61 -1.10547 0.00001 0.00015 0.00013 0.00028 -1.10519 D62 0.98709 0.00000 0.00024 -0.00008 0.00016 0.98726 D63 2.36058 -0.00001 -0.00237 -0.00000 -0.00237 2.35821 D64 -0.80756 -0.00004 -0.00258 -0.00108 -0.00365 -0.81121 D65 -1.77327 0.00002 -0.00233 0.00065 -0.00167 -1.77494 D66 1.34177 -0.00002 -0.00253 -0.00042 -0.00295 1.33882 D67 0.30024 -0.00002 -0.00248 0.00024 -0.00224 0.29800 D68 -2.86791 -0.00006 -0.00269 -0.00083 -0.00351 -2.87142 D69 -0.01294 0.00001 -0.00031 0.00126 0.00094 -0.01200 D70 -3.13778 0.00001 0.00008 0.00047 0.00054 -3.13723 D71 3.10144 0.00000 -0.00041 0.00072 0.00030 3.10174 D72 -0.02339 -0.00000 -0.00002 -0.00007 -0.00010 -0.02349 D73 2.86366 0.00001 0.00081 -0.00010 0.00071 2.86437 D74 -0.28047 0.00001 0.00072 0.00008 0.00080 -0.27966 D75 -0.29555 0.00001 0.00040 0.00073 0.00113 -0.29442 D76 2.84351 0.00001 0.00031 0.00091 0.00122 2.84473 D77 3.12738 0.00000 -0.00009 0.00018 0.00010 3.12748 D78 -0.03470 0.00000 -0.00002 0.00017 0.00016 -0.03454 D79 -0.01171 0.00000 -0.00000 0.00001 0.00001 -0.01170 D80 3.10940 0.00000 0.00007 0.00000 0.00007 3.10947 D81 -3.13052 -0.00000 0.00007 -0.00019 -0.00012 -3.13064 D82 0.00342 0.00000 -0.00005 0.00009 0.00004 0.00346 D83 0.00860 -0.00000 -0.00001 -0.00002 -0.00003 0.00857 D84 -3.14064 0.00000 -0.00013 0.00026 0.00013 -3.14052 D85 0.00642 -0.00000 -0.00001 0.00003 0.00001 0.00643 D86 3.13808 0.00000 0.00008 -0.00007 0.00001 3.13810 D87 -3.11494 -0.00000 -0.00008 0.00004 -0.00004 -3.11498 D88 0.01673 -0.00000 0.00001 -0.00006 -0.00004 0.01668 D89 3.14055 0.00000 0.00016 -0.00020 -0.00004 3.14051 D90 0.00212 0.00000 0.00004 -0.00005 -0.00002 0.00210 D91 0.00883 0.00000 0.00007 -0.00010 -0.00004 0.00880 D92 -3.12960 -0.00000 -0.00005 0.00004 -0.00002 -3.12962 D93 3.13958 -0.00000 -0.00017 0.00019 0.00002 3.13960 D94 0.00098 -0.00000 -0.00008 0.00006 -0.00002 0.00096 D95 -0.00517 -0.00000 -0.00005 0.00005 -0.00000 -0.00518 D96 3.13941 -0.00000 0.00004 -0.00008 -0.00004 3.13937 D97 -0.00026 0.00000 0.00004 -0.00001 0.00003 -0.00023 D98 -3.13415 -0.00000 0.00016 -0.00029 -0.00013 -3.13428 D99 3.13832 0.00000 -0.00005 0.00012 0.00007 3.13839 D100 0.00443 -0.00000 0.00007 -0.00016 -0.00009 0.00434 D101 -3.12652 -0.00000 -0.00011 0.00006 -0.00005 -3.12657 D102 0.01148 0.00000 -0.00005 0.00008 0.00002 0.01151 D103 -0.00059 0.00000 0.00017 -0.00023 -0.00007 -0.00066 D104 3.13741 0.00000 0.00022 -0.00021 0.00001 3.13742 D105 -0.01319 0.00001 0.00030 -0.00010 0.00020 -0.01299 D106 3.12620 0.00000 -0.00004 0.00011 0.00007 3.12627 D107 -3.13870 0.00000 0.00002 0.00020 0.00022 -3.13848 D108 0.00068 -0.00000 -0.00033 0.00042 0.00009 0.00077 D109 -3.14127 -0.00000 0.00000 0.00002 0.00002 -3.14125 D110 0.00017 -0.00000 0.00011 -0.00015 -0.00004 0.00012 D111 0.00395 -0.00000 -0.00005 -0.00000 -0.00006 0.00389 D112 -3.13781 -0.00000 0.00006 -0.00017 -0.00012 -3.13792 D113 -3.14154 0.00000 -0.00013 0.00020 0.00007 -3.14147 D114 -0.00074 -0.00000 0.00003 -0.00009 -0.00006 -0.00080 D115 0.00022 0.00000 -0.00024 0.00036 0.00013 0.00034 D116 3.14101 -0.00000 -0.00008 0.00008 0.00000 3.14101 D117 -0.00015 -0.00000 0.00008 -0.00018 -0.00010 -0.00024 D118 -3.14073 -0.00000 0.00012 -0.00027 -0.00014 -3.14087 D119 -3.14093 0.00000 -0.00008 0.00010 0.00003 -3.14090 D120 0.00168 -0.00000 -0.00004 0.00002 -0.00002 0.00166 D121 3.13911 -0.00000 -0.00014 0.00000 -0.00013 3.13897 D122 -0.00031 0.00000 0.00020 -0.00021 -0.00001 -0.00032 D123 -0.00347 -0.00000 -0.00017 0.00008 -0.00009 -0.00356 D124 3.14029 0.00000 0.00016 -0.00013 0.00003 3.14032 Item Value Threshold Converged? Maximum Force 0.000203 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.019520 0.000006 NO RMS Displacement 0.004357 0.000004 NO Predicted change in Energy=-8.552694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962444 7.975497 6.689305 2 9 0 -2.018561 10.804180 2.789794 3 9 0 2.370299 9.382911 -0.061003 4 8 0 1.086789 8.436070 4.456224 5 7 0 1.113824 11.200760 5.099843 6 7 0 2.096187 10.930269 5.985620 7 7 0 2.722451 12.600447 4.591904 8 7 0 -0.483956 7.380821 6.490546 9 7 0 3.759042 4.202882 11.984409 10 6 0 3.034430 11.794124 5.639261 11 6 0 1.506070 12.193910 4.278336 12 6 0 -0.113066 10.439071 5.103987 13 6 0 -0.055110 9.197296 4.170693 14 6 0 -1.348212 8.336113 4.372022 15 6 0 -1.354405 7.108370 3.451730 16 6 0 -1.468100 7.890983 5.803692 17 6 0 -2.180903 7.280783 8.049413 18 6 0 -0.860398 7.035017 7.770654 19 6 0 2.978186 4.687137 11.271859 20 6 0 0.126723 6.441787 8.683655 21 6 0 -0.105373 6.379828 10.065569 22 6 0 0.823423 5.803877 10.916708 23 6 0 2.016329 5.281252 10.396633 24 6 0 2.263685 5.346661 9.018823 25 6 0 1.325604 5.921963 8.175740 26 6 0 0.058620 9.651266 2.719231 27 6 0 1.176394 9.303525 1.959138 28 6 0 1.283848 9.733640 0.645019 29 6 0 0.310285 10.511234 0.036558 30 6 0 -0.809382 10.866054 0.782412 31 6 0 -0.914222 10.435158 2.095005 32 1 0 3.976579 11.847757 6.167881 33 1 0 0.880877 12.584495 3.487479 34 1 0 0.933375 8.015274 5.323476 35 1 0 -2.211733 8.964178 4.134943 36 1 0 -2.730977 7.072857 8.955820 37 1 0 -1.012381 6.802263 10.485901 38 1 0 0.637312 5.763077 11.984571 39 1 0 3.187439 4.944186 8.616988 40 1 0 1.512902 5.966993 7.108783 41 1 0 1.957091 8.699931 2.404710 42 1 0 0.429537 10.829078 -0.993080 43 1 0 -1.603146 11.471966 0.359386 44 1 0 -0.938086 11.093150 4.815897 45 1 0 -0.268393 10.114865 6.134621 46 1 0 -0.466052 6.498823 3.631556 47 1 0 -2.241941 6.497190 3.635592 48 1 0 -1.359822 7.414043 2.402652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909027 0.000000 3 F 8.716973 5.423020 0.000000 4 O 4.647049 4.245955 4.790538 0.000000 5 N 5.435501 3.912216 5.614057 2.838748 0.000000 6 N 5.900474 5.211559 6.247488 3.094990 1.350112 7 N 7.622813 5.380648 5.667989 4.476141 2.191987 8 N 2.556570 5.269722 7.421451 2.778355 4.367939 9 N 9.351424 12.708217 13.185343 9.040707 10.166844 10 C 7.186585 5.884910 6.224792 4.058252 2.081293 11 C 6.601166 4.070642 5.241991 3.785341 1.347248 12 C 4.086733 3.019885 5.827495 2.423069 1.444107 13 C 4.035937 2.888615 4.881016 1.401759 2.498719 14 C 2.847032 3.007352 5.880036 2.438506 3.846758 15 C 3.717471 3.812909 5.602343 2.954864 5.055303 16 C 1.739114 4.227683 7.166157 2.939430 4.256332 17 C 1.715614 6.332794 9.534738 4.992345 5.909434 18 C 2.544095 6.352708 8.791181 4.091446 5.327683 19 C 8.191716 11.590131 12.282247 8.005296 9.164984 20 C 3.984050 7.640047 9.494888 4.771799 6.038701 21 C 4.701933 8.727662 10.848729 6.092136 7.027536 22 C 6.076156 9.956236 11.649569 6.981093 7.940189 23 C 6.766936 10.229715 11.238819 6.790094 7.994441 24 C 6.296814 9.323248 9.937098 5.634433 7.138002 25 C 4.981350 8.001743 8.995192 4.495838 6.113239 26 C 5.262748 2.376736 3.625683 2.356051 3.030132 27 C 6.424027 3.626251 2.347910 2.644986 3.669802 28 C 7.593119 4.080689 1.342332 4.030857 4.693273 29 C 7.835799 3.617962 2.350806 4.943957 5.172811 30 C 6.919710 2.344254 3.608522 4.795538 4.738244 31 C 5.599351 1.355904 4.067391 3.684529 3.705154 32 H 7.963437 6.960045 6.888730 4.787512 3.123248 33 H 6.801887 3.473186 5.006020 4.265009 2.137453 34 H 4.128496 4.786593 5.738275 0.976079 3.198421 35 H 2.840039 2.287433 6.227063 3.355945 4.122216 36 H 2.450598 7.242250 10.614258 6.056405 6.833055 37 H 4.426440 8.732571 11.372751 6.590360 7.271668 38 H 6.774429 10.817130 12.696546 8.001432 8.786065 39 H 7.122210 9.767198 9.781489 5.823911 7.470938 40 H 4.923289 7.383988 7.988083 3.648833 5.620269 41 H 6.563870 4.514639 2.591707 2.244050 3.772133 42 H 8.869470 4.505990 2.593593 5.987770 6.142484 43 H 7.358047 2.554485 4.508785 5.765111 5.470595 44 H 4.162624 2.314308 6.136325 3.359994 2.074256 45 H 3.484606 3.837462 6.773789 2.733476 2.039720 46 H 4.214543 4.653488 5.477028 2.616164 5.173015 47 H 3.468383 4.394933 6.577610 3.938671 5.960601 48 H 4.610751 3.475176 4.884653 3.353744 5.266212 6 7 8 9 10 6 N 0.000000 7 N 2.263658 0.000000 8 N 4.417088 6.413297 0.000000 9 N 9.165604 11.235780 7.634451 0.000000 10 C 1.321556 1.358103 5.707974 9.920329 0.000000 11 C 2.204506 1.320296 5.658613 11.327664 2.085145 12 C 2.428857 3.601934 3.378314 10.060988 3.468345 13 C 3.305334 4.412902 2.977450 10.027267 4.294819 14 C 4.604044 5.899423 2.479450 10.055649 5.724621 15 C 5.738823 6.934238 3.172746 10.363195 6.782585 16 C 4.687696 6.419361 1.304061 8.895301 5.961068 17 C 5.989281 8.018483 2.306448 7.761482 7.306078 18 C 5.205836 7.342702 1.378392 6.864105 6.508581 19 C 8.227937 10.358942 6.488706 1.162740 9.068550 20 C 5.595056 7.836411 2.462608 5.394572 6.809597 21 C 6.496103 8.755210 3.731768 4.832674 7.665844 22 C 7.226026 9.476435 4.877182 3.510132 8.283904 23 C 7.167622 9.368250 5.090887 2.592482 8.129368 24 C 6.356497 8.510317 4.252002 3.512694 7.320196 25 C 5.520285 7.706958 2.871001 4.835579 6.620882 26 C 4.056700 4.393241 4.435327 11.367565 4.687628 27 C 4.439018 4.493490 5.194922 11.540914 4.816502 28 C 5.532977 5.085869 6.544546 12.856813 5.679136 29 C 6.225461 5.561882 7.216943 13.944187 6.360586 30 C 5.959851 5.476695 6.695936 13.811340 6.263002 31 C 4.944146 4.914099 5.369813 12.588922 5.477261 32 H 2.100210 2.150135 6.320918 9.608509 1.081647 33 H 3.233288 2.147418 6.161120 12.277340 3.145258 34 H 3.207454 4.975922 1.942527 8.178432 4.335189 35 H 5.084161 6.146335 3.322815 10.951448 6.147666 36 H 6.855890 8.907182 3.349854 7.715533 8.156583 37 H 6.852456 9.072327 4.071464 5.636380 8.048930 38 H 8.050813 10.283431 5.835978 3.489900 9.076489 39 H 6.629338 8.662323 4.892656 3.495109 7.470737 40 H 5.122092 7.197250 2.523602 5.650571 6.199194 41 H 4.220980 4.536917 4.938909 10.735041 4.604021 42 H 7.175669 6.291840 8.290333 14.946816 7.190600 43 H 6.755221 6.156173 7.455279 14.721882 7.034769 44 H 3.256009 3.965053 4.097813 10.996652 4.117059 45 H 2.505658 4.183688 2.765528 9.240768 3.738173 46 H 5.634216 6.951160 2.992000 9.638097 6.657662 47 H 6.632810 7.925242 3.467287 10.534628 7.740303 48 H 6.094710 6.953888 4.180805 11.328036 6.997871 11 12 13 14 15 11 C 0.000000 12 C 2.526412 0.000000 13 C 3.380616 1.554478 0.000000 14 C 4.799822 2.546329 1.566615 0.000000 15 C 5.893073 3.919751 2.562945 1.534382 0.000000 16 C 5.448631 2.969589 2.523822 1.504059 2.481357 17 C 7.207885 4.788139 4.820424 3.915394 4.674561 18 C 6.664130 4.388303 4.275939 3.671718 4.347704 19 C 10.364755 8.982385 8.942538 8.924153 9.262188 20 C 7.375389 5.371202 5.290815 4.934987 5.478240 21 C 8.360165 6.410523 6.533775 6.147209 6.770060 22 C 9.239400 7.493315 7.602357 7.345825 7.884829 23 C 9.245472 7.690873 7.641243 7.546407 7.932962 24 C 8.362477 6.848907 6.611246 6.601166 6.869259 25 C 7.386449 5.648867 5.354864 5.238863 5.559341 26 C 3.315260 2.517374 1.525046 2.537818 2.999919 27 C 3.720442 3.583608 2.533548 3.623745 3.667625 28 C 4.393552 4.725611 3.809311 4.771936 4.661550 29 C 4.717412 5.085594 4.353276 5.126208 5.100399 30 C 4.398409 4.398089 3.851510 4.424504 4.641390 31 C 3.703775 3.113814 2.564928 3.127162 3.619666 32 H 3.129475 4.454375 5.221898 6.626474 7.632736 33 H 1.081147 2.864238 3.579940 4.878524 5.914871 34 H 4.345261 2.649152 1.924367 2.492758 3.091900 35 H 4.926844 2.742036 2.169480 1.093773 2.155415 36 H 8.127522 5.746432 5.879706 4.951673 5.673731 37 H 8.599205 6.557450 6.821613 6.312290 7.049131 38 H 10.074542 8.352869 8.563293 8.277302 8.864881 39 H 8.614488 7.309465 6.955042 7.077927 7.210543 40 H 6.840027 5.163571 4.639601 4.613954 4.785209 41 H 3.990210 3.820504 2.723054 3.863639 3.820383 42 H 5.550632 6.133576 5.437109 6.177345 6.064854 43 H 5.054364 5.079218 4.700702 5.099001 5.354011 44 H 2.733961 1.091546 2.188651 2.822495 4.232345 45 H 3.304080 1.091533 2.178173 2.727036 4.173289 46 H 6.061485 4.221162 2.782319 2.168440 1.092271 47 H 6.849330 4.714522 3.515556 2.173182 1.093191 48 H 5.880361 4.242924 2.829882 2.174573 1.092717 16 17 18 19 20 16 C 0.000000 17 C 2.433865 0.000000 18 C 2.229556 1.371802 0.000000 19 C 7.741767 6.612666 5.701377 0.000000 20 C 3.596919 2.536003 1.469660 4.231836 0.000000 21 C 4.722733 3.030581 2.503192 3.718693 1.402637 22 C 5.979133 4.407789 3.774734 2.452803 2.424633 23 C 6.328275 5.208101 4.271652 1.429742 2.802097 24 C 5.544084 4.943171 3.764089 2.453906 2.424509 25 C 4.160341 3.762704 2.486280 3.720454 1.401967 26 C 3.865665 6.248640 5.762484 10.310863 6.773459 27 C 4.875369 7.242540 6.562650 10.549136 7.383122 28 C 6.130294 8.534991 7.915493 11.885610 8.763271 29 C 6.579376 8.991534 8.559837 12.933282 9.558576 30 C 5.873518 8.218549 7.969629 12.749635 9.103850 31 C 4.531442 6.856351 6.616407 11.506748 7.774374 32 H 6.740418 7.893795 7.009116 8.849965 7.097537 33 H 5.736862 7.636433 7.223180 11.285546 8.080957 34 H 2.452170 4.203443 3.188605 7.116249 3.797019 35 H 2.118834 4.261203 4.331993 9.806320 5.702773 36 H 3.492864 1.080457 2.214750 6.606833 2.939179 37 H 4.828672 2.744247 2.729439 4.584334 2.162311 38 H 6.867606 5.072596 4.649522 2.673069 3.408429 39 H 6.186461 5.882255 4.633879 2.675482 3.408113 40 H 3.780394 4.031752 2.685386 4.595247 2.151080 41 H 4.892792 7.141404 6.285184 9.786291 6.919149 42 H 7.643922 10.058404 9.636487 13.951624 10.629169 43 H 6.517833 8.777035 8.669780 13.642016 9.878695 44 H 3.392716 5.151152 5.020465 9.902204 6.142357 45 H 2.548423 3.918691 3.537306 8.148112 4.488340 46 H 2.767740 4.803087 4.192272 8.574335 5.087076 47 H 2.691123 4.483253 4.392796 9.425423 5.576431 48 H 3.436025 5.707701 5.404492 10.242908 6.527335 21 22 23 24 25 21 C 0.000000 22 C 1.385215 0.000000 23 C 2.412072 1.402369 0.000000 24 C 2.788467 2.425978 1.401365 0.000000 25 C 2.414289 2.789093 2.412464 1.386275 0.000000 26 C 8.043499 9.087682 9.048323 7.942090 6.729519 27 C 8.712356 9.623419 9.384855 8.165668 7.078373 28 C 10.095779 11.007390 10.744965 9.504013 8.440520 29 C 10.854600 11.865925 11.730066 10.543702 9.398859 30 C 10.334353 11.445333 11.472049 10.380073 9.146775 31 C 8.979411 10.113883 10.201368 9.161395 7.896903 32 H 7.858280 8.307963 8.052572 7.302475 6.795160 33 H 9.096254 10.058506 10.117461 9.213803 8.158854 34 H 5.122609 6.015531 5.863837 4.748348 3.559662 35 H 6.803524 8.074157 8.405309 7.547720 6.172184 36 H 2.933535 4.253134 5.274723 5.284919 4.288232 37 H 1.085262 2.133670 3.390358 3.873462 3.402639 38 H 2.148146 1.084727 2.157635 3.407954 3.873782 39 H 3.873250 3.408277 2.156908 1.084794 2.148762 40 H 3.395854 3.873278 3.396121 2.144001 1.084207 41 H 8.265917 9.062364 8.692624 7.421921 6.435888 42 H 11.932128 12.932550 12.768001 11.561108 10.437910 43 H 11.062693 12.225896 12.335797 11.289712 10.023747 44 H 7.104074 8.264335 8.582036 7.806284 6.569171 45 H 5.424889 6.530317 6.837288 6.120932 4.928226 46 H 6.445213 7.430958 7.308281 6.148300 4.918577 47 H 6.776673 7.930434 8.082267 7.113618 5.802689 48 H 7.833488 8.935790 8.935935 7.821611 6.539599 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.410462 1.386886 0.000000 29 C 2.828359 2.430024 1.386615 0.000000 30 C 2.445487 2.787380 2.383873 1.391348 0.000000 31 C 1.396627 2.381119 2.725087 2.396332 1.385483 32 H 5.662875 5.659300 6.497869 7.267814 7.271344 33 H 3.141677 3.631517 4.045903 4.066059 3.623175 34 H 3.197461 3.610737 4.996357 5.879588 5.637856 35 H 2.762396 4.040877 4.999073 5.054771 4.101608 36 H 7.302403 8.318473 9.605623 10.031198 9.213332 37 H 8.341764 9.151652 10.521816 11.166677 10.522039 38 H 10.064761 10.645876 12.031991 12.861063 12.394420 39 H 8.168821 8.208234 9.492883 10.625150 10.603004 40 H 5.912442 6.145286 7.484674 8.491924 8.331673 41 H 2.146661 1.082751 2.149029 3.406014 3.870054 42 H 3.912298 3.405980 2.147836 1.084160 2.165331 43 H 3.412519 3.871329 3.382026 2.165282 1.084501 44 H 2.732848 3.979303 4.917467 4.973845 4.041923 45 H 3.462189 4.492254 5.717563 6.138269 5.431676 46 H 3.323479 3.655265 4.737678 5.442990 5.225725 47 H 4.010049 4.729802 5.643520 5.964851 5.411085 48 H 2.667839 3.193624 3.931767 4.240312 3.852861 31 32 33 34 35 31 C 0.000000 32 H 6.519485 0.000000 33 H 3.127460 4.160614 0.000000 34 H 4.437621 4.966089 4.924573 0.000000 35 H 2.829958 7.123417 4.805220 3.493528 0.000000 36 H 7.853436 8.692732 8.563083 5.244954 5.204572 37 H 9.144107 8.306145 9.273432 5.648716 6.815203 38 H 11.047131 9.055822 10.899157 7.037771 8.943196 39 H 9.461007 7.367507 9.487171 5.035832 8.087034 40 H 7.140966 6.445029 7.569982 2.778242 5.630253 41 H 3.369179 5.305525 4.173782 3.167956 4.521352 42 H 3.390742 8.055965 4.833281 6.933270 6.062243 43 H 2.135875 8.063074 4.146450 6.559334 4.573206 44 H 2.799424 5.152788 2.701376 3.637764 2.572624 45 H 4.103435 4.585173 3.798323 2.551565 3.016515 46 H 4.249303 7.401419 6.234611 2.668448 3.062478 47 H 4.432137 8.585514 6.843187 3.903353 2.517199 48 H 3.069257 7.893791 5.738566 3.761841 2.475783 36 37 38 39 40 36 H 0.000000 37 H 2.316881 0.000000 38 H 4.715318 2.459147 0.000000 39 H 6.298706 4.958203 4.302830 0.000000 40 H 4.758675 4.298797 4.957978 2.474852 0.000000 41 H 8.218418 8.816153 10.106466 7.362864 5.458439 42 H 11.094083 12.249954 13.932945 11.601353 9.510718 43 H 9.722286 11.166980 13.143667 11.565017 9.250344 44 H 6.042862 7.110990 9.070912 8.323341 6.127165 45 H 4.824655 5.519102 7.347126 6.696330 4.618100 46 H 5.814395 6.882775 8.457635 6.373337 4.036113 47 H 5.373581 6.966464 8.861967 7.530225 5.142277 48 H 6.703767 8.113810 9.926097 8.086764 5.700366 41 42 43 44 45 41 H 0.000000 42 H 4.290882 0.000000 43 H 4.954071 2.524732 0.000000 44 H 4.463560 5.973637 4.521758 0.000000 45 H 4.568047 7.197315 6.080842 1.773292 0.000000 46 H 3.495948 6.398472 6.060712 4.767947 4.402291 47 H 4.898878 6.879437 5.990825 4.920976 4.819503 48 H 3.557446 5.137632 4.549822 4.420117 4.734263 46 47 48 46 H 0.000000 47 H 1.775894 0.000000 48 H 1.773882 1.771693 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301842 0.0721940 0.0654597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2009799946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.003959 0.001071 -0.001104 Rot= 1.000000 -0.000029 -0.000030 0.000100 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2604 446. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976564 A.U. after 8 cycles NFock= 8 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 0.000006832 0.000070006 0.000036516 2 9 0.000011670 -0.000010725 0.000004416 3 9 0.000018007 -0.000005476 -0.000004901 4 8 -0.000005474 -0.000059399 0.000025624 5 7 0.000025228 0.000057377 -0.000003539 6 7 0.000023750 -0.000044633 0.000019626 7 7 0.000008176 0.000004078 -0.000032048 8 7 -0.000006335 0.000026476 -0.000012534 9 7 -0.000007504 -0.000013633 0.000012521 10 6 -0.000059610 0.000002901 0.000011740 11 6 0.000005467 -0.000004645 0.000002818 12 6 -0.000019319 -0.000034331 -0.000004819 13 6 -0.000023938 0.000017204 0.000048215 14 6 -0.000018011 0.000009788 -0.000006273 15 6 0.000025658 0.000018813 -0.000011478 16 6 0.000091794 -0.000064155 -0.000043570 17 6 -0.000021318 -0.000067218 -0.000007784 18 6 -0.000006519 0.000049048 0.000023899 19 6 0.000015461 0.000024929 -0.000027876 20 6 -0.000013663 0.000011323 0.000014347 21 6 -0.000002177 -0.000005635 0.000011116 22 6 -0.000007760 0.000003462 0.000006412 23 6 -0.000014047 -0.000007852 0.000007955 24 6 0.000010043 -0.000004764 -0.000010409 25 6 0.000023617 -0.000005827 0.000000302 26 6 0.000008764 -0.000016448 0.000029571 27 6 -0.000002233 -0.000002876 -0.000000648 28 6 -0.000012654 -0.000003617 0.000021327 29 6 -0.000006684 0.000012079 -0.000005217 30 6 0.000013537 -0.000004483 -0.000011147 31 6 -0.000010951 -0.000021636 0.000032477 32 1 -0.000003819 -0.000000407 0.000000158 33 1 0.000003612 0.000009201 0.000006727 34 1 -0.000046019 0.000074349 -0.000099654 35 1 -0.000001869 0.000000009 -0.000015640 36 1 -0.000000345 -0.000010285 -0.000000289 37 1 0.000001139 -0.000006945 0.000002801 38 1 -0.000006241 0.000000896 -0.000000533 39 1 -0.000000064 -0.000001376 -0.000003774 40 1 -0.000001649 -0.000001312 -0.000000381 41 1 0.000007549 -0.000002000 -0.000002990 42 1 -0.000001668 0.000001702 0.000000059 43 1 -0.000000561 -0.000000125 0.000003461 44 1 0.000000296 0.000005957 0.000000625 45 1 0.000002309 -0.000005558 -0.000009958 46 1 -0.000003503 0.000000102 0.000003690 47 1 -0.000000685 0.000005027 0.000001323 48 1 0.000001712 0.000000634 -0.000012270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099654 RMS 0.000023476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126448 RMS 0.000018376 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.17D-07 DEPred=-8.55D-07 R= 6.04D-01 Trust test= 6.04D-01 RLast= 9.49D-03 DXMaxT set to 5.39D-02 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00270 0.00313 0.00756 0.00946 Eigenvalues --- 0.01089 0.01156 0.01304 0.01553 0.01638 Eigenvalues --- 0.01791 0.01841 0.02006 0.02065 0.02067 Eigenvalues --- 0.02129 0.02138 0.02146 0.02173 0.02174 Eigenvalues --- 0.02177 0.02202 0.02204 0.02210 0.02227 Eigenvalues --- 0.02232 0.02239 0.02244 0.02255 0.02260 Eigenvalues --- 0.02356 0.02404 0.02477 0.02506 0.02894 Eigenvalues --- 0.03125 0.04418 0.04514 0.05102 0.05341 Eigenvalues --- 0.05519 0.05600 0.05610 0.05740 0.06004 Eigenvalues --- 0.06949 0.08106 0.08283 0.09605 0.12684 Eigenvalues --- 0.14813 0.15784 0.15942 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16019 0.16101 0.16444 0.17882 Eigenvalues --- 0.18986 0.19331 0.20275 0.22031 0.22122 Eigenvalues --- 0.22333 0.22874 0.23194 0.23446 0.23621 Eigenvalues --- 0.23770 0.24029 0.24599 0.24860 0.24988 Eigenvalues --- 0.25003 0.25012 0.25128 0.25272 0.25846 Eigenvalues --- 0.27172 0.27884 0.29014 0.29777 0.30225 Eigenvalues --- 0.31291 0.33052 0.33391 0.34432 0.34510 Eigenvalues --- 0.34556 0.34622 0.34693 0.34826 0.35328 Eigenvalues --- 0.35413 0.35418 0.35452 0.35485 0.35490 Eigenvalues --- 0.35665 0.35807 0.35845 0.35933 0.36055 Eigenvalues --- 0.37988 0.39022 0.40878 0.41614 0.42335 Eigenvalues --- 0.42838 0.43399 0.45048 0.45390 0.45618 Eigenvalues --- 0.46618 0.46766 0.46845 0.47425 0.47620 Eigenvalues --- 0.47780 0.47996 0.48550 0.50193 0.52029 Eigenvalues --- 0.52782 0.53947 0.54445 0.57200 0.59252 Eigenvalues --- 0.63194 0.63527 1.25991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.97473158D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64209 0.87821 -0.04697 -0.33866 -0.27626 RFO-DIIS coefs: 0.04545 0.02886 0.06916 -0.00046 -0.00142 Iteration 1 RMS(Cart)= 0.00068122 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28645 0.00003 0.00002 0.00005 0.00007 3.28652 R2 3.24204 0.00000 -0.00000 0.00000 0.00000 3.24204 R3 2.56229 -0.00001 0.00000 -0.00002 -0.00001 2.56228 R4 2.53664 0.00002 -0.00007 0.00007 0.00001 2.53664 R5 2.64894 -0.00007 -0.00005 -0.00004 -0.00009 2.64885 R6 1.84452 -0.00011 0.00005 -0.00018 -0.00012 1.84440 R7 2.55134 0.00000 -0.00002 0.00003 0.00001 2.55135 R8 2.54593 0.00000 0.00004 -0.00003 0.00001 2.54594 R9 2.72897 0.00002 0.00001 0.00001 0.00002 2.72898 R10 2.49738 -0.00002 -0.00000 -0.00002 -0.00002 2.49736 R11 2.56644 0.00001 0.00003 -0.00001 0.00002 2.56646 R12 2.49500 -0.00002 -0.00003 0.00001 -0.00002 2.49498 R13 2.46432 -0.00001 0.00004 -0.00005 -0.00001 2.46431 R14 2.60478 0.00004 0.00003 0.00002 0.00005 2.60483 R15 2.19726 0.00001 0.00001 -0.00001 0.00001 2.19727 R16 2.04402 -0.00000 -0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 -0.00000 -0.00002 0.00002 -0.00001 2.04307 R18 2.93754 -0.00002 0.00011 -0.00014 -0.00002 2.93751 R19 2.06272 0.00000 -0.00005 0.00005 0.00001 2.06273 R20 2.06270 -0.00001 -0.00005 0.00003 -0.00002 2.06268 R21 2.96047 -0.00008 0.00020 -0.00032 -0.00012 2.96036 R22 2.88192 -0.00008 0.00007 -0.00021 -0.00014 2.88177 R23 2.89956 -0.00001 -0.00000 -0.00002 -0.00002 2.89954 R24 2.84226 0.00001 0.00008 -0.00004 0.00004 2.84230 R25 2.06693 0.00001 -0.00007 0.00007 0.00000 2.06694 R26 2.06409 -0.00000 -0.00000 -0.00001 -0.00001 2.06409 R27 2.06583 -0.00000 -0.00004 0.00003 -0.00000 2.06583 R28 2.06494 0.00001 0.00002 -0.00001 0.00002 2.06495 R29 2.59233 -0.00001 -0.00002 0.00000 -0.00001 2.59232 R30 2.04177 0.00000 0.00001 -0.00001 0.00000 2.04177 R31 2.77725 0.00001 0.00001 0.00001 0.00002 2.77727 R32 2.70182 -0.00001 -0.00007 0.00006 -0.00002 2.70180 R33 2.65060 0.00001 0.00007 -0.00005 0.00002 2.65062 R34 2.64933 0.00002 0.00011 -0.00007 0.00003 2.64937 R35 2.61768 -0.00001 -0.00005 0.00004 -0.00001 2.61767 R36 2.05085 -0.00000 -0.00001 0.00001 -0.00000 2.05084 R37 2.65009 0.00001 0.00009 -0.00007 0.00002 2.65011 R38 2.04984 0.00000 0.00001 -0.00001 0.00000 2.04984 R39 2.64820 0.00001 0.00005 -0.00004 0.00001 2.64821 R40 2.61968 -0.00001 -0.00005 0.00003 -0.00001 2.61967 R41 2.04996 0.00000 0.00002 -0.00002 0.00000 2.04997 R42 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R43 2.63756 -0.00000 0.00000 -0.00000 0.00000 2.63756 R44 2.63924 -0.00004 0.00003 -0.00009 -0.00006 2.63918 R45 2.62084 -0.00001 0.00003 -0.00004 -0.00001 2.62083 R46 2.04610 0.00001 0.00001 -0.00000 0.00001 2.04611 R47 2.62032 0.00001 0.00004 -0.00002 0.00002 2.62035 R48 2.62927 -0.00000 -0.00003 0.00003 -0.00000 2.62926 R49 2.04876 0.00000 0.00001 -0.00001 0.00000 2.04877 R50 2.61818 0.00001 0.00000 0.00001 0.00001 2.61819 R51 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 A1 1.56340 0.00002 0.00005 -0.00000 0.00005 1.56344 A2 1.86195 -0.00013 -0.00015 -0.00030 -0.00045 1.86151 A3 1.91336 0.00002 -0.00001 0.00005 0.00004 1.91340 A4 2.10670 -0.00004 -0.00007 -0.00004 -0.00011 2.10659 A5 2.26259 0.00002 0.00008 -0.00002 0.00007 2.26266 A6 1.78612 -0.00003 0.00003 -0.00009 -0.00006 1.78606 A7 1.78440 -0.00002 0.00003 -0.00005 -0.00002 1.78437 A8 1.96188 0.00000 -0.00000 0.00003 0.00003 1.96190 A9 2.01210 0.00003 -0.00004 0.00009 0.00005 2.01215 A10 2.12083 -0.00002 0.00001 -0.00004 -0.00003 2.12081 A11 2.15022 -0.00001 0.00003 -0.00005 -0.00002 2.15020 A12 1.92879 -0.00000 -0.00001 -0.00000 -0.00001 1.92878 A13 2.14599 0.00001 -0.00009 0.00010 0.00002 2.14601 A14 2.20837 -0.00001 0.00010 -0.00010 -0.00001 2.20836 A15 1.96920 0.00002 0.00000 0.00002 0.00002 1.96922 A16 1.90215 -0.00001 0.00022 -0.00019 0.00003 1.90219 A17 1.85487 -0.00000 -0.00002 -0.00001 -0.00004 1.85484 A18 1.92666 0.00000 -0.00004 0.00008 0.00004 1.92670 A19 1.91233 -0.00001 -0.00004 -0.00002 -0.00006 1.91227 A20 1.89613 0.00000 -0.00013 0.00013 -0.00000 1.89613 A21 1.91972 0.00002 0.00004 0.00011 0.00015 1.91987 A22 1.92591 -0.00002 -0.00007 -0.00007 -0.00014 1.92577 A23 1.87001 -0.00001 -0.00003 -0.00008 -0.00011 1.86990 A24 1.90837 -0.00001 0.00009 -0.00006 0.00003 1.90840 A25 1.91389 0.00002 -0.00009 0.00017 0.00008 1.91398 A26 1.92570 0.00000 0.00006 -0.00007 -0.00001 1.92569 A27 1.94562 -0.00001 -0.00016 0.00003 -0.00012 1.94549 A28 1.92923 -0.00004 -0.00014 0.00003 -0.00011 1.92912 A29 1.88404 0.00002 0.00021 -0.00016 0.00005 1.88409 A30 1.91111 0.00004 0.00026 -0.00015 0.00011 1.91122 A31 1.90315 -0.00001 -0.00004 0.00002 -0.00002 1.90314 A32 1.88950 0.00001 -0.00013 0.00023 0.00010 1.88960 A33 1.92251 -0.00000 -0.00004 0.00003 -0.00001 1.92250 A34 1.92810 -0.00001 0.00001 -0.00005 -0.00004 1.92807 A35 1.93052 0.00001 -0.00002 0.00005 0.00002 1.93054 A36 1.89718 0.00000 0.00005 -0.00004 0.00001 1.89719 A37 1.89463 0.00000 0.00002 0.00000 0.00002 1.89464 A38 1.89003 0.00000 -0.00001 0.00001 -0.00000 1.89003 A39 1.98150 -0.00002 -0.00005 -0.00001 -0.00006 1.98144 A40 2.13985 -0.00002 0.00008 -0.00017 -0.00009 2.13975 A41 2.16154 0.00004 -0.00002 0.00018 0.00017 2.16171 A42 1.92832 -0.00001 -0.00005 0.00001 -0.00004 1.92828 A43 2.10723 0.00001 0.00004 0.00001 0.00005 2.10728 A44 2.24730 0.00000 0.00001 -0.00001 0.00000 2.24730 A45 1.98959 0.00001 0.00004 -0.00002 0.00002 1.98962 A46 2.08837 -0.00000 -0.00002 0.00001 -0.00000 2.08836 A47 2.20511 -0.00001 -0.00003 -0.00000 -0.00003 2.20508 A48 2.11618 0.00001 -0.00003 0.00005 0.00002 2.11620 A49 2.09321 -0.00001 -0.00002 -0.00001 -0.00003 2.09318 A50 2.07380 0.00000 0.00005 -0.00005 0.00001 2.07380 A51 2.10922 -0.00000 -0.00003 0.00003 -0.00001 2.10921 A52 2.09750 0.00001 0.00006 -0.00004 0.00002 2.09752 A53 2.07629 -0.00000 -0.00002 0.00001 -0.00001 2.07628 A54 2.09144 -0.00000 -0.00004 0.00003 -0.00001 2.09143 A55 2.10075 -0.00000 -0.00003 0.00002 -0.00002 2.10073 A56 2.09096 0.00001 0.00007 -0.00005 0.00003 2.09098 A57 2.09452 0.00000 -0.00004 0.00004 -0.00001 2.09451 A58 2.09730 -0.00001 -0.00005 0.00003 -0.00002 2.09728 A59 2.09136 0.00001 0.00009 -0.00006 0.00003 2.09139 A60 2.09194 -0.00001 -0.00006 0.00004 -0.00002 2.09191 A61 2.09115 0.00001 0.00008 -0.00005 0.00002 2.09118 A62 2.10009 0.00000 -0.00001 0.00001 0.00000 2.10009 A63 2.10855 0.00000 -0.00001 0.00002 0.00001 2.10856 A64 2.08157 -0.00000 0.00006 -0.00007 -0.00001 2.08156 A65 2.09304 -0.00000 -0.00004 0.00005 0.00000 2.09304 A66 2.09886 0.00002 -0.00001 0.00006 0.00005 2.09891 A67 2.14185 -0.00004 0.00003 -0.00012 -0.00009 2.14176 A68 2.04236 0.00002 -0.00002 0.00006 0.00004 2.04240 A69 2.09531 -0.00001 0.00002 -0.00004 -0.00002 2.09529 A70 2.08543 0.00001 -0.00006 0.00008 0.00003 2.08546 A71 2.10244 -0.00000 0.00004 -0.00005 -0.00001 2.10243 A72 2.07151 -0.00001 0.00003 -0.00004 -0.00001 2.07150 A73 2.07602 0.00001 0.00001 0.00000 0.00002 2.07603 A74 2.13566 -0.00000 -0.00005 0.00004 -0.00001 2.13566 A75 2.06326 -0.00001 0.00006 -0.00006 0.00000 2.06326 A76 2.09893 0.00001 -0.00005 0.00005 0.00000 2.09893 A77 2.12100 0.00000 -0.00001 0.00000 -0.00000 2.12100 A78 2.08225 0.00000 -0.00004 0.00004 0.00000 2.08225 A79 2.12043 0.00000 0.00000 0.00001 0.00001 2.12045 A80 2.08050 -0.00000 0.00004 -0.00005 -0.00001 2.08049 A81 2.08410 -0.00001 -0.00000 -0.00003 -0.00003 2.08407 A82 2.05155 0.00002 -0.00004 0.00009 0.00005 2.05160 A83 2.14753 -0.00001 0.00004 -0.00005 -0.00002 2.14752 A84 3.14055 -0.00003 -0.00029 -0.00002 -0.00030 3.14025 A85 3.14318 0.00002 0.00050 0.00005 0.00055 3.14374 D1 0.00104 -0.00004 -0.00081 -0.00004 -0.00085 0.00019 D2 3.11742 -0.00002 -0.00018 -0.00016 -0.00034 3.11708 D3 0.00616 0.00004 0.00083 0.00010 0.00092 0.00709 D4 -3.11016 0.00001 0.00039 -0.00003 0.00036 -3.10981 D5 1.23919 -0.00001 -0.00015 -0.00004 -0.00020 1.23899 D6 -0.86772 -0.00000 -0.00024 0.00000 -0.00024 -0.86796 D7 -2.96472 0.00002 -0.00025 0.00018 -0.00008 -2.96480 D8 0.00259 0.00001 0.00013 -0.00000 0.00013 0.00272 D9 3.11213 0.00001 0.00017 -0.00018 -0.00001 3.11211 D10 -0.00413 -0.00000 -0.00002 -0.00001 -0.00003 -0.00417 D11 -3.13742 0.00000 -0.00001 0.00004 0.00003 -3.13739 D12 -3.10994 0.00000 -0.00006 0.00019 0.00013 -3.10981 D13 0.03996 0.00000 -0.00004 0.00024 0.00019 0.04016 D14 -1.58170 0.00001 -0.00000 0.00008 0.00008 -1.58162 D15 2.55483 -0.00000 -0.00011 0.00010 -0.00001 2.55482 D16 0.51438 0.00000 -0.00006 0.00006 -0.00001 0.51437 D17 1.52069 0.00001 0.00004 -0.00014 -0.00010 1.52058 D18 -0.62597 -0.00000 -0.00007 -0.00012 -0.00019 -0.62616 D19 -2.66642 -0.00000 -0.00002 -0.00016 -0.00018 -2.66661 D20 -0.00031 -0.00001 -0.00020 0.00001 -0.00019 -0.00049 D21 3.13355 -0.00000 0.00001 -0.00002 -0.00001 3.13354 D22 -0.00206 0.00001 0.00019 -0.00002 0.00017 -0.00189 D23 -3.13578 -0.00000 -0.00002 0.00001 -0.00001 -3.13578 D24 0.00362 -0.00001 -0.00009 0.00002 -0.00008 0.00355 D25 3.13654 -0.00001 -0.00011 -0.00003 -0.00014 3.13640 D26 -0.00799 0.00002 0.00055 -0.00004 0.00052 -0.00747 D27 -3.12402 0.00001 -0.00008 0.00010 0.00001 -3.12400 D28 0.01304 0.00001 0.00010 0.00011 0.00022 0.01326 D29 3.13947 -0.00000 -0.00016 0.00000 -0.00015 3.13932 D30 0.90103 0.00000 -0.00051 0.00007 -0.00044 0.90058 D31 3.01847 -0.00001 -0.00052 0.00001 -0.00051 3.01796 D32 -1.15120 -0.00001 -0.00045 -0.00001 -0.00045 -1.15165 D33 3.03398 0.00001 -0.00025 -0.00011 -0.00036 3.03362 D34 -1.13177 -0.00001 -0.00026 -0.00016 -0.00042 -1.13219 D35 0.98175 -0.00000 -0.00019 -0.00018 -0.00037 0.98138 D36 -1.16171 0.00001 -0.00046 0.00008 -0.00037 -1.16209 D37 0.95573 -0.00001 -0.00047 0.00003 -0.00044 0.95529 D38 3.06925 -0.00000 -0.00039 0.00001 -0.00038 3.06887 D39 -1.04706 0.00000 -0.00013 0.00013 -0.00001 -1.04707 D40 1.08282 0.00001 -0.00001 -0.00002 -0.00003 1.08278 D41 -3.13682 0.00001 -0.00013 0.00018 0.00006 -3.13676 D42 3.12244 -0.00001 -0.00020 0.00007 -0.00013 3.12231 D43 -1.03087 0.00001 -0.00007 -0.00008 -0.00015 -1.03102 D44 1.03268 0.00001 -0.00019 0.00012 -0.00006 1.03262 D45 1.01610 -0.00002 -0.00018 -0.00006 -0.00024 1.01586 D46 -3.13721 -0.00001 -0.00006 -0.00021 -0.00026 -3.13747 D47 -1.07366 -0.00001 -0.00017 -0.00001 -0.00018 -1.07383 D48 -0.01732 -0.00002 -0.00010 -0.00018 -0.00028 -0.01760 D49 3.14088 -0.00003 -0.00031 -0.00013 -0.00044 3.14044 D50 2.06570 0.00001 -0.00012 0.00001 -0.00011 2.06559 D51 -1.05929 -0.00000 -0.00033 0.00006 -0.00027 -1.05956 D52 -2.11445 0.00001 -0.00003 0.00000 -0.00003 -2.11449 D53 1.04374 0.00000 -0.00024 0.00005 -0.00019 1.04355 D54 1.00340 -0.00001 0.00006 0.00021 0.00027 1.00367 D55 3.09958 -0.00001 0.00011 0.00015 0.00025 3.09983 D56 -1.09116 -0.00001 0.00008 0.00016 0.00024 -1.09092 D57 -1.13691 0.00003 0.00017 0.00025 0.00042 -1.13649 D58 0.95927 0.00002 0.00021 0.00019 0.00040 0.95967 D59 3.05172 0.00002 0.00019 0.00020 0.00039 3.05211 D60 3.08181 -0.00000 0.00020 0.00005 0.00025 3.08206 D61 -1.10519 -0.00001 0.00024 -0.00002 0.00023 -1.10496 D62 0.98726 -0.00001 0.00022 -0.00000 0.00022 0.98747 D63 2.35821 -0.00000 -0.00016 0.00003 -0.00013 2.35808 D64 -0.81121 0.00002 0.00054 -0.00011 0.00043 -0.81078 D65 -1.77494 -0.00002 -0.00027 -0.00001 -0.00028 -1.77523 D66 1.33882 -0.00000 0.00042 -0.00015 0.00027 1.33909 D67 0.29800 -0.00001 -0.00025 0.00006 -0.00018 0.29782 D68 -2.87142 0.00001 0.00044 -0.00008 0.00037 -2.87105 D69 -0.01200 -0.00004 -0.00071 -0.00014 -0.00085 -0.01285 D70 -3.13723 -0.00002 -0.00043 -0.00002 -0.00045 -3.13768 D71 3.10174 -0.00001 -0.00023 0.00000 -0.00022 3.10152 D72 -0.02349 0.00001 0.00005 0.00012 0.00018 -0.02332 D73 2.86437 0.00001 0.00005 0.00032 0.00036 2.86474 D74 -0.27966 0.00001 0.00003 0.00027 0.00031 -0.27936 D75 -0.29442 -0.00000 -0.00025 0.00019 -0.00005 -0.29447 D76 2.84473 -0.00000 -0.00026 0.00015 -0.00011 2.84462 D77 3.12748 -0.00000 -0.00004 0.00003 -0.00001 3.12746 D78 -0.03454 0.00000 0.00001 0.00000 0.00001 -0.03453 D79 -0.01170 0.00000 -0.00002 0.00007 0.00004 -0.01165 D80 3.10947 0.00000 0.00003 0.00004 0.00007 3.10954 D81 -3.13064 0.00000 0.00003 -0.00000 0.00003 -3.13061 D82 0.00346 -0.00000 -0.00003 0.00003 -0.00001 0.00345 D83 0.00857 -0.00000 0.00002 -0.00005 -0.00003 0.00854 D84 -3.14052 -0.00000 -0.00005 -0.00002 -0.00006 -3.14058 D85 0.00643 -0.00000 0.00002 -0.00004 -0.00002 0.00641 D86 3.13810 -0.00000 0.00004 -0.00004 0.00000 3.13810 D87 -3.11498 -0.00000 -0.00003 -0.00002 -0.00005 -3.11503 D88 0.01668 -0.00000 -0.00001 -0.00002 -0.00002 0.01666 D89 3.14051 -0.00000 0.00002 -0.00002 0.00000 3.14052 D90 0.00210 -0.00000 -0.00001 -0.00001 -0.00002 0.00208 D91 0.00880 -0.00000 -0.00000 -0.00002 -0.00002 0.00877 D92 -3.12962 -0.00000 -0.00003 -0.00001 -0.00004 -3.12966 D93 3.13960 0.00000 -0.00002 0.00004 0.00001 3.13961 D94 0.00096 0.00000 0.00000 0.00002 0.00003 0.00099 D95 -0.00518 0.00000 0.00000 0.00003 0.00003 -0.00515 D96 3.13937 0.00000 0.00003 0.00002 0.00004 3.13941 D97 -0.00023 -0.00000 -0.00001 -0.00000 -0.00001 -0.00024 D98 -3.13428 0.00000 0.00006 -0.00003 0.00003 -3.13426 D99 3.13839 -0.00000 -0.00003 0.00001 -0.00002 3.13837 D100 0.00434 0.00000 0.00003 -0.00002 0.00001 0.00435 D101 -3.12657 -0.00000 -0.00005 -0.00002 -0.00007 -3.12664 D102 0.01151 -0.00000 0.00000 -0.00008 -0.00007 0.01143 D103 -0.00066 0.00000 0.00015 -0.00007 0.00008 -0.00058 D104 3.13742 0.00000 0.00020 -0.00012 0.00008 3.13750 D105 -0.01299 0.00000 0.00015 -0.00004 0.00011 -0.01288 D106 3.12627 0.00000 -0.00002 0.00008 0.00006 3.12633 D107 -3.13848 -0.00000 -0.00005 0.00001 -0.00004 -3.13853 D108 0.00077 -0.00000 -0.00022 0.00013 -0.00010 0.00068 D109 -3.14125 -0.00000 -0.00002 -0.00001 -0.00003 -3.14128 D110 0.00012 -0.00000 0.00001 -0.00003 -0.00001 0.00011 D111 0.00389 -0.00000 -0.00007 0.00004 -0.00003 0.00387 D112 -3.13792 0.00000 -0.00004 0.00003 -0.00001 -3.13793 D113 -3.14147 -0.00000 -0.00009 0.00006 -0.00003 -3.14150 D114 -0.00080 0.00000 0.00001 0.00001 0.00001 -0.00079 D115 0.00034 -0.00000 -0.00012 0.00007 -0.00004 0.00030 D116 3.14101 0.00000 -0.00003 0.00002 -0.00001 3.14100 D117 -0.00024 0.00000 0.00005 -0.00002 0.00003 -0.00021 D118 -3.14087 0.00000 0.00007 -0.00004 0.00003 -3.14084 D119 -3.14090 -0.00000 -0.00004 0.00004 -0.00001 -3.14091 D120 0.00166 -0.00000 -0.00003 0.00002 -0.00001 0.00165 D121 3.13897 0.00000 -0.00005 0.00003 -0.00001 3.13896 D122 -0.00032 0.00000 0.00012 -0.00008 0.00004 -0.00028 D123 -0.00356 0.00000 -0.00006 0.00005 -0.00001 -0.00357 D124 3.14032 0.00000 0.00011 -0.00006 0.00004 3.14037 Item Value Threshold Converged? Maximum Force 0.000126 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.003098 0.000006 NO RMS Displacement 0.000681 0.000004 NO Predicted change in Energy=-2.362378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962347 7.975820 6.689396 2 9 0 -2.018845 10.803855 2.789669 3 9 0 2.370121 9.382730 -0.061055 4 8 0 1.086355 8.435964 4.455974 5 7 0 1.113953 11.200451 5.100220 6 7 0 2.095825 10.929421 5.986385 7 7 0 2.723440 12.599364 4.592934 8 7 0 -0.483869 7.381229 6.490511 9 7 0 3.759119 4.203259 11.984430 10 6 0 3.034540 11.792929 5.640479 11 6 0 1.507000 12.193420 4.278871 12 6 0 -0.113217 10.439195 5.103859 13 6 0 -0.055362 9.197425 4.170573 14 6 0 -1.348451 8.336332 4.371888 15 6 0 -1.354619 7.108759 3.451389 16 6 0 -1.468102 7.891084 5.803563 17 6 0 -2.180971 7.280329 8.049202 18 6 0 -0.860308 7.035267 7.770603 19 6 0 2.978619 4.687822 11.271697 20 6 0 0.126892 6.442163 8.683615 21 6 0 -0.105415 6.379670 10.065478 22 6 0 0.823472 5.803824 10.916581 23 6 0 2.016668 5.281827 10.396514 24 6 0 2.264227 5.347726 9.018757 25 6 0 1.326059 5.922934 8.175718 26 6 0 0.058444 9.651244 2.719150 27 6 0 1.176235 9.303474 1.959095 28 6 0 1.283637 9.733447 0.644930 29 6 0 0.309994 10.510908 0.036400 30 6 0 -0.809709 10.865680 0.782219 31 6 0 -0.914500 10.434907 2.094861 32 1 0 3.976491 11.846118 6.169492 33 1 0 0.882300 12.584354 3.487802 34 1 0 0.932593 8.015494 5.323249 35 1 0 -2.211982 8.964418 4.134894 36 1 0 -2.731085 7.071967 8.955487 37 1 0 -1.012668 6.801577 10.485807 38 1 0 0.637188 5.762614 11.984399 39 1 0 3.188182 4.945701 8.616930 40 1 0 1.513479 5.968332 7.108799 41 1 0 1.956988 8.699979 2.404717 42 1 0 0.429202 10.828655 -0.993275 43 1 0 -1.603547 11.471461 0.359146 44 1 0 -0.937929 11.093568 4.815545 45 1 0 -0.268990 10.114968 6.134410 46 1 0 -0.466386 6.499068 3.631303 47 1 0 -2.242277 6.497685 3.635000 48 1 0 -1.359804 7.414596 2.402347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908752 0.000000 3 F 8.716834 5.423029 0.000000 4 O 4.646708 4.245674 4.790404 0.000000 5 N 5.435067 3.912845 5.614341 2.838698 0.000000 6 N 5.899414 5.212031 6.248121 3.094918 1.350118 7 N 7.622368 5.381903 5.668437 4.475791 2.191973 8 N 2.556551 5.269417 7.421204 2.778023 4.367197 9 N 9.351349 12.708122 13.185217 9.040858 10.166118 10 C 7.185625 5.885752 6.225592 4.058041 2.081241 11 C 6.601048 4.071878 5.242129 3.785074 1.347251 12 C 4.086525 3.019912 5.827471 2.423152 1.444116 13 C 4.035759 2.888387 4.880981 1.401711 2.498731 14 C 2.847011 3.006911 5.879941 2.438294 3.846697 15 C 3.717697 3.812191 5.601954 2.954491 5.055139 16 C 1.739152 4.227424 7.165940 2.939071 4.256009 17 C 1.715614 6.332789 9.534610 4.992214 5.909347 18 C 2.544056 6.352493 8.790968 4.091236 5.327045 19 C 8.191672 11.589879 12.281844 8.005205 9.163975 20 C 3.984020 7.639839 9.494644 4.771662 6.037907 21 C 4.701881 8.727659 10.848655 6.092225 7.027132 22 C 6.076108 9.956193 11.649428 6.981169 7.939649 23 C 6.766899 10.229479 11.238464 6.789998 7.993481 24 C 6.296815 9.322853 9.936571 5.634144 7.136698 25 C 4.981357 8.001331 8.994703 4.495472 6.111945 26 C 5.262611 2.376681 3.625671 2.355858 3.030451 27 C 6.423882 3.626228 2.347904 2.644816 3.670023 28 C 7.592971 4.080695 1.342335 4.030687 4.693666 29 C 7.835639 3.617983 2.350830 4.943760 5.173402 30 C 6.919529 2.344289 3.608541 4.795316 4.738954 31 C 5.599155 1.355898 4.067404 3.684297 3.705787 32 H 7.962222 6.960859 6.889733 4.787294 3.123195 33 H 6.802213 3.474795 5.005836 4.264756 2.137462 34 H 4.127771 4.785914 5.738166 0.976014 3.197904 35 H 2.840044 2.287021 6.227089 3.355798 4.122323 36 H 2.450633 7.242347 10.614139 6.056315 6.833139 37 H 4.426379 8.732764 11.372858 6.590600 7.271668 38 H 6.774363 10.817194 12.696505 8.001608 8.785744 39 H 7.122221 9.766682 9.780791 5.823502 7.469376 40 H 4.923304 7.383392 7.987412 3.648167 5.618637 41 H 6.563744 4.514613 2.591690 2.243961 3.772109 42 H 8.869312 4.506020 2.593626 5.987582 6.143110 43 H 7.357847 2.554528 4.508813 5.764878 5.471383 44 H 4.162924 2.314408 6.136072 3.360041 2.074291 45 H 3.483983 3.837167 6.773836 2.733708 2.039694 46 H 4.214564 4.652920 5.476749 2.615846 5.172832 47 H 3.468821 4.394043 6.577120 3.938364 5.960467 48 H 4.611064 3.474397 4.884080 3.353248 5.265995 6 7 8 9 10 6 N 0.000000 7 N 2.263695 0.000000 8 N 4.415725 6.412220 0.000000 9 N 9.164297 11.233941 7.634500 0.000000 10 C 1.321546 1.358112 5.706563 9.918359 0.000000 11 C 2.204543 1.320285 5.657923 11.326533 2.085125 12 C 2.428794 3.601944 3.378068 10.061021 3.468275 13 C 3.305237 4.412858 2.977297 10.027379 4.294736 14 C 4.603667 5.899373 2.479574 10.055862 5.724334 15 C 5.738399 6.934005 3.173123 10.363641 6.782203 16 C 4.686842 6.418921 1.304057 8.895337 5.960267 17 C 5.988495 8.018178 2.306481 7.761382 7.305277 18 C 5.204478 7.341662 1.378416 6.864089 6.507121 19 C 8.226263 10.356809 6.488682 1.162743 9.066217 20 C 5.593499 7.834977 2.462636 5.394548 6.807775 21 C 6.494974 8.754185 3.731855 4.832574 7.664419 22 C 7.224781 9.475112 4.877237 3.510005 8.282238 23 C 7.165948 9.366291 5.090877 2.592475 8.127139 24 C 6.354443 8.507940 4.251963 3.512795 7.317567 25 C 5.518209 7.704787 2.870955 4.835634 6.618398 26 C 4.057029 4.393710 4.435114 11.367540 4.688083 27 C 4.439416 4.493756 5.194679 11.540833 4.816977 28 C 5.533637 5.086575 6.544297 12.856720 5.680020 29 C 6.226288 5.563126 7.216693 13.944114 6.361794 30 C 5.960666 5.478171 6.695683 13.811285 6.264242 31 C 4.944750 4.915267 5.369556 12.588873 5.478188 32 H 2.100182 2.150128 6.319264 9.605939 1.081645 33 H 3.233322 2.147404 6.160779 12.276463 3.145236 34 H 3.206841 4.975175 1.941946 8.178858 4.334494 35 H 5.083941 6.146627 3.322919 10.951616 6.147622 36 H 6.855259 8.907067 3.349885 7.715357 8.155930 37 H 6.851760 9.071868 4.071611 5.636230 8.048025 38 H 8.049825 10.282381 5.836050 3.489705 9.075094 39 H 6.627059 8.659509 4.892588 3.495318 7.467758 40 H 5.119701 7.194732 2.523480 5.650678 6.196412 41 H 4.221141 4.536623 4.938684 10.734947 4.604086 42 H 7.176590 6.293224 8.290084 14.946741 7.191961 43 H 6.756107 6.157917 7.455019 14.721827 7.036169 44 H 3.255991 3.965174 4.097944 10.996888 4.117054 45 H 2.505513 4.183660 2.765196 9.241034 3.738025 46 H 5.633770 6.950780 2.992254 9.638484 6.657194 47 H 6.632377 7.925054 3.467938 10.535376 7.739920 48 H 6.094317 6.953660 4.181084 11.328389 6.997540 11 12 13 14 15 11 C 0.000000 12 C 2.526462 0.000000 13 C 3.380634 1.554465 0.000000 14 C 4.799935 2.546295 1.566553 0.000000 15 C 5.892992 3.919635 2.562775 1.534370 0.000000 16 C 5.448487 2.969540 2.523691 1.504080 2.481458 17 C 7.207981 4.788433 4.820502 3.915466 4.674632 18 C 6.663548 4.388211 4.275872 3.671828 4.348029 19 C 10.363362 8.982202 8.942456 8.924266 9.262565 20 C 7.374511 5.371086 5.290769 4.935129 5.478632 21 C 8.359688 6.410731 6.533923 6.147409 6.770396 22 C 9.238687 7.493450 7.602467 7.346010 7.885178 23 C 9.244210 7.690712 7.641175 7.546532 7.933349 24 C 8.360827 6.848483 6.611018 6.601257 6.869706 25 C 7.384927 5.648402 5.354606 5.238952 5.559811 26 C 3.315675 2.517374 1.524969 2.537693 2.999525 27 C 3.720558 3.583586 2.533517 3.623668 3.667278 28 C 4.393960 4.725604 3.809251 4.771796 4.661072 29 C 4.718287 5.085606 4.353172 5.125980 5.099774 30 C 4.399615 4.398132 3.851371 4.424202 4.640673 31 C 3.704852 3.113863 2.564772 3.126848 3.618995 32 H 3.129449 4.454291 5.221790 6.626083 7.632259 33 H 1.081144 2.864333 3.580038 4.878888 5.915004 34 H 4.344621 2.648807 1.923975 2.492225 3.091499 35 H 4.927272 2.742021 2.169464 1.093775 2.155393 36 H 8.127815 5.746869 5.879836 4.951735 5.673721 37 H 8.599229 6.557945 6.821928 6.312546 7.049421 38 H 10.074075 8.353164 8.563494 8.277506 8.865194 39 H 8.612465 7.308857 6.954699 7.077980 7.211011 40 H 6.838147 5.162803 4.639124 4.613973 4.785729 41 H 3.989871 3.820469 2.723096 3.863667 3.820241 42 H 5.551555 6.133591 5.437006 6.177111 6.064213 43 H 5.055786 5.079268 4.700542 5.098647 5.353232 44 H 2.734112 1.091549 2.188669 2.822713 4.232405 45 H 3.304107 1.091523 2.178113 2.726768 4.173066 46 H 6.061290 4.221108 2.782244 2.168419 1.092268 47 H 6.849310 4.714440 3.515399 2.173144 1.093189 48 H 5.880227 4.242682 2.829607 2.174585 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433948 0.000000 18 C 2.229593 1.371796 0.000000 19 C 7.741751 6.612634 5.701361 0.000000 20 C 3.596954 2.535987 1.469669 4.231811 0.000000 21 C 4.722839 3.030592 2.503222 3.718680 1.402647 22 C 5.979207 4.407789 3.774751 2.452800 2.424632 23 C 6.328273 5.208076 4.271645 1.429733 2.802081 24 C 5.544043 4.943154 3.764093 2.453888 2.424523 25 C 4.160296 3.762683 2.486283 3.720423 1.401984 26 C 3.865502 6.248654 5.762345 10.310627 6.773310 27 C 4.875171 7.242468 6.562460 10.548809 7.382912 28 C 6.130079 8.534902 7.915295 11.885262 8.763051 29 C 6.579154 8.991471 8.559648 12.932972 9.558375 30 C 5.873295 8.218525 7.969450 12.749373 9.103669 31 C 4.531222 6.856347 6.616232 11.506505 7.774199 32 H 6.739420 7.892660 7.007315 8.847002 7.095277 33 H 5.737066 7.636929 7.222980 11.284449 8.080447 34 H 2.451431 4.203043 3.188241 7.116436 3.796918 35 H 2.118929 4.261329 4.332092 9.806404 5.702890 36 H 3.492951 1.080459 2.214747 6.606792 2.939149 37 H 4.828857 2.744299 2.729498 4.584316 2.162330 38 H 6.867704 5.072598 4.649539 2.673092 3.408425 39 H 6.186380 5.882228 4.633879 2.675482 3.408129 40 H 3.780270 4.031706 2.685367 4.595222 2.151089 41 H 4.892617 7.141311 6.284994 9.785932 6.918927 42 H 7.643696 10.058331 9.636295 13.951304 10.628965 43 H 6.517601 8.777014 8.669597 13.641766 9.878514 44 H 3.393106 5.151940 5.020777 9.902264 6.142587 45 H 2.548134 3.918837 3.537138 8.148165 4.488281 46 H 2.767644 4.802916 4.192432 8.574631 5.087344 47 H 2.691389 4.483467 4.393410 9.426160 5.577146 48 H 3.436138 5.707830 5.404772 10.243173 6.527651 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788501 2.426013 1.401372 0.000000 25 C 2.414316 2.789106 2.412446 1.386268 0.000000 26 C 8.043543 9.087672 9.048114 7.941712 6.729136 27 C 8.712330 9.623333 9.384562 8.165200 7.077916 28 C 10.095742 11.007293 10.744656 9.503530 8.440058 29 C 10.854589 11.865860 11.729790 10.543254 9.398424 30 C 10.334371 11.445303 11.471813 10.379666 9.146369 31 C 8.979437 10.113862 10.201148 9.161006 7.896506 32 H 7.856381 8.305763 8.049754 7.299264 6.792190 33 H 9.096126 10.058122 10.116521 9.212490 8.157696 34 H 5.122706 6.015709 5.863972 4.748369 3.559523 35 H 6.803703 8.074318 8.405405 7.547782 6.172245 36 H 2.933513 4.253111 5.274687 5.284898 4.288209 37 H 1.085260 2.133656 3.390353 3.873494 3.402671 38 H 2.148133 1.084727 2.157660 3.407993 3.873796 39 H 3.873286 3.408317 2.156930 1.084796 2.148757 40 H 3.395876 3.873291 3.396110 2.143995 1.084206 41 H 8.265870 9.062252 8.692304 7.421423 6.435410 42 H 11.932112 12.932480 12.767719 11.560652 10.437475 43 H 11.062713 12.225873 12.335570 11.289316 10.023350 44 H 7.104626 8.264779 8.582144 7.806119 6.569008 45 H 5.425173 6.530589 6.837325 6.120722 4.927907 46 H 6.445399 7.431176 7.308578 6.148699 4.918993 47 H 6.777253 7.931059 8.083007 7.114480 5.803574 48 H 7.833783 8.936077 8.936217 7.821920 6.539933 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.410445 1.386882 0.000000 29 C 2.828329 2.430026 1.386627 0.000000 30 C 2.445454 2.787382 2.383883 1.391346 0.000000 31 C 1.396596 2.381122 2.725097 2.396335 1.385488 32 H 5.663340 5.659851 6.498894 7.269168 7.272667 33 H 3.142085 3.631462 4.046067 4.066803 3.624488 34 H 3.197053 3.610510 4.996125 5.879242 5.637387 35 H 2.762407 4.040925 4.999061 5.054666 4.101414 36 H 7.302468 8.318429 9.605562 10.031181 9.213374 37 H 8.341993 9.151808 10.521965 11.166856 10.522250 38 H 10.064851 10.645890 12.031997 12.861105 12.394500 39 H 8.168305 8.207611 9.492239 10.624547 10.602452 40 H 5.911851 6.144620 7.484017 8.491301 8.331076 41 H 2.146682 1.082756 2.149024 3.406020 3.870061 42 H 3.912270 3.405984 2.147849 1.084161 2.165329 43 H 3.412480 3.871330 3.382040 2.165286 1.084500 44 H 2.732751 3.979124 4.917246 4.973633 4.041793 45 H 3.462116 4.492265 5.717569 6.138217 5.431565 46 H 3.323204 3.655020 4.737321 5.442513 5.225175 47 H 4.009617 4.729411 5.642938 5.964056 5.410175 48 H 2.667281 3.193090 3.931077 4.239466 3.851935 31 32 33 34 35 31 C 0.000000 32 H 6.520423 0.000000 33 H 3.128721 4.160586 0.000000 34 H 4.437093 4.965393 4.924011 0.000000 35 H 2.829758 7.123270 4.805959 3.492992 0.000000 36 H 7.853504 8.691712 8.563793 5.244610 5.204705 37 H 9.144326 8.304798 9.273807 5.648862 6.815448 38 H 11.047217 9.053900 10.899008 7.038015 8.943380 39 H 9.460484 7.363908 9.485467 5.035837 8.087058 40 H 7.140374 6.441824 7.568471 2.777857 5.630248 41 H 3.369187 5.305668 4.173295 3.167923 4.521477 42 H 3.390746 8.057526 4.834028 6.932947 6.062125 43 H 2.135870 8.064571 4.148066 6.558813 4.572935 44 H 2.799375 5.152769 2.701588 3.637466 2.572893 45 H 4.103291 4.584999 3.798404 2.551387 3.016131 46 H 4.248798 7.400845 6.234601 2.668215 3.062459 47 H 4.431335 8.585014 6.843405 3.903041 2.517059 48 H 3.068407 7.893404 5.738610 3.761361 2.475859 36 37 38 39 40 36 H 0.000000 37 H 2.316883 0.000000 38 H 4.715292 2.459115 0.000000 39 H 6.298679 4.958238 4.302878 0.000000 40 H 4.758633 4.298825 4.957991 2.474847 0.000000 41 H 8.218336 8.816281 10.106448 7.362204 5.457745 42 H 11.094052 12.250129 13.932984 11.600740 9.510100 43 H 9.722344 11.167194 13.143756 11.564481 9.249762 44 H 6.043824 7.111866 9.071523 8.322956 6.126700 45 H 4.824961 5.519626 7.347552 6.695989 4.617490 46 H 5.814122 6.882889 8.457804 6.373798 4.036648 47 H 5.373669 6.966911 8.862511 7.531147 5.143267 48 H 6.703839 8.114101 9.926366 8.087068 5.700713 41 42 43 44 45 41 H 0.000000 42 H 4.290890 0.000000 43 H 4.954077 2.524740 0.000000 44 H 4.463396 5.973409 4.521653 0.000000 45 H 4.568126 7.197271 6.080690 1.773286 0.000000 46 H 3.495893 6.397978 6.060102 4.768040 4.402186 47 H 4.898726 6.878592 5.989795 4.921092 4.819300 48 H 3.557152 5.136788 4.548872 4.419993 4.733939 46 47 48 46 H 0.000000 47 H 1.775895 0.000000 48 H 1.773900 1.771699 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301852 0.0722014 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2525025694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000512 -0.000181 0.000351 Rot= 1.000000 0.000008 -0.000010 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2861 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3104 752. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976587 A.U. after 6 cycles NFock= 6 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 -0.000016983 -0.000001687 0.000001005 2 9 0.000006416 -0.000002567 -0.000002001 3 9 0.000014335 -0.000003666 -0.000005896 4 8 0.000005992 -0.000026073 0.000028628 5 7 0.000003922 0.000031204 -0.000009521 6 7 0.000011579 -0.000010446 0.000011526 7 7 0.000007318 0.000009592 -0.000005559 8 7 -0.000016405 0.000004867 -0.000014191 9 7 0.000004876 0.000004381 0.000002241 10 6 -0.000017413 -0.000005490 0.000000515 11 6 -0.000005553 -0.000016327 0.000005820 12 6 -0.000008329 -0.000026770 -0.000004687 13 6 -0.000020482 0.000027781 -0.000001429 14 6 -0.000011908 0.000009949 0.000001608 15 6 0.000009688 0.000002322 -0.000001959 16 6 0.000050546 -0.000007621 -0.000005211 17 6 0.000000949 0.000006388 0.000000173 18 6 -0.000002795 -0.000003750 0.000004181 19 6 -0.000008864 -0.000009823 -0.000003932 20 6 -0.000005921 0.000001327 0.000004605 21 6 -0.000001770 -0.000003182 -0.000001938 22 6 0.000001819 -0.000000268 0.000003212 23 6 -0.000001626 0.000005756 -0.000000651 24 6 0.000004541 -0.000000210 -0.000002502 25 6 0.000009809 -0.000001455 0.000001125 26 6 0.000001901 -0.000002501 0.000009991 27 6 0.000002395 -0.000000063 -0.000000911 28 6 -0.000016253 0.000002940 0.000018938 29 6 -0.000001178 0.000004427 -0.000005131 30 6 0.000005879 -0.000001687 -0.000006607 31 6 -0.000003908 -0.000002640 0.000013095 32 1 -0.000000962 0.000001101 0.000000669 33 1 0.000000980 0.000004977 0.000002825 34 1 0.000002573 0.000015116 -0.000027863 35 1 -0.000003432 -0.000005947 -0.000001428 36 1 0.000001964 0.000000370 0.000000351 37 1 -0.000000002 -0.000004082 0.000001489 38 1 -0.000002562 0.000000058 -0.000001017 39 1 -0.000000574 -0.000000034 -0.000000999 40 1 -0.000001487 -0.000000155 0.000000177 41 1 0.000003515 0.000000684 -0.000003934 42 1 -0.000001536 0.000001610 0.000000955 43 1 -0.000000280 0.000000704 0.000000500 44 1 0.000002023 0.000001977 -0.000002047 45 1 0.000000882 -0.000000267 -0.000002025 46 1 -0.000002779 -0.000000771 -0.000000380 47 1 -0.000001567 0.000000364 0.000000182 48 1 0.000000666 -0.000000415 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050546 RMS 0.000009410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031625 RMS 0.000004633 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.25D-07 DEPred=-2.36D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 2.88D-03 DXMaxT set to 5.39D-02 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00255 0.00277 0.00320 0.00756 0.00944 Eigenvalues --- 0.01086 0.01141 0.01290 0.01554 0.01620 Eigenvalues --- 0.01791 0.01866 0.02022 0.02063 0.02067 Eigenvalues --- 0.02129 0.02138 0.02151 0.02173 0.02174 Eigenvalues --- 0.02175 0.02202 0.02204 0.02209 0.02228 Eigenvalues --- 0.02231 0.02239 0.02244 0.02255 0.02260 Eigenvalues --- 0.02355 0.02404 0.02489 0.02506 0.03053 Eigenvalues --- 0.03595 0.04428 0.04707 0.05095 0.05369 Eigenvalues --- 0.05521 0.05562 0.05618 0.05765 0.06004 Eigenvalues --- 0.07020 0.08091 0.08307 0.09618 0.12674 Eigenvalues --- 0.14765 0.15757 0.15913 0.15961 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16019 0.16099 0.16357 0.17862 Eigenvalues --- 0.18933 0.19431 0.20412 0.22021 0.22115 Eigenvalues --- 0.22317 0.22845 0.23042 0.23459 0.23583 Eigenvalues --- 0.23817 0.24004 0.24620 0.24853 0.24971 Eigenvalues --- 0.24995 0.25014 0.25106 0.25385 0.25844 Eigenvalues --- 0.27295 0.27765 0.29010 0.29826 0.30046 Eigenvalues --- 0.31205 0.32460 0.33311 0.34437 0.34522 Eigenvalues --- 0.34526 0.34601 0.34637 0.34807 0.35326 Eigenvalues --- 0.35413 0.35423 0.35452 0.35485 0.35491 Eigenvalues --- 0.35661 0.35789 0.35842 0.35916 0.36029 Eigenvalues --- 0.37888 0.38946 0.40870 0.41602 0.42341 Eigenvalues --- 0.42904 0.43356 0.45353 0.45380 0.46289 Eigenvalues --- 0.46615 0.46787 0.46834 0.47392 0.47584 Eigenvalues --- 0.47821 0.48000 0.48511 0.50611 0.52055 Eigenvalues --- 0.52551 0.53725 0.54135 0.56425 0.59153 Eigenvalues --- 0.63080 0.63703 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.97051304D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07213 -0.07655 0.27344 -0.13503 -0.11381 RFO-DIIS coefs: -0.04441 0.02676 -0.00253 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031987 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28652 0.00001 -0.00000 0.00005 0.00005 3.28657 R2 3.24204 0.00000 -0.00001 0.00001 0.00000 3.24204 R3 2.56228 -0.00001 -0.00000 -0.00001 -0.00001 2.56227 R4 2.53664 0.00002 -0.00000 0.00001 0.00001 2.53665 R5 2.64885 0.00001 0.00001 -0.00000 0.00001 2.64886 R6 1.84440 -0.00003 0.00000 -0.00007 -0.00007 1.84433 R7 2.55135 0.00001 -0.00001 0.00002 0.00001 2.55136 R8 2.54594 -0.00001 0.00002 -0.00002 0.00000 2.54594 R9 2.72898 0.00001 0.00003 -0.00000 0.00002 2.72901 R10 2.49736 -0.00001 -0.00000 -0.00001 -0.00001 2.49735 R11 2.56646 0.00000 0.00001 0.00000 0.00001 2.56647 R12 2.49498 0.00000 -0.00000 -0.00000 -0.00001 2.49497 R13 2.46431 -0.00002 0.00001 -0.00003 -0.00002 2.46429 R14 2.60483 0.00001 0.00000 0.00002 0.00002 2.60485 R15 2.19727 0.00000 0.00001 -0.00000 0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 0.00000 -0.00000 2.04401 R17 2.04307 -0.00000 -0.00001 0.00000 -0.00001 2.04306 R18 2.93751 -0.00002 0.00004 -0.00007 -0.00003 2.93749 R19 2.06273 0.00000 -0.00002 0.00001 -0.00001 2.06272 R20 2.06268 -0.00000 -0.00001 0.00000 -0.00001 2.06267 R21 2.96036 -0.00001 0.00008 -0.00007 0.00002 2.96037 R22 2.88177 -0.00002 0.00005 -0.00008 -0.00004 2.88174 R23 2.89954 -0.00000 -0.00000 -0.00000 -0.00000 2.89954 R24 2.84230 -0.00001 0.00000 -0.00001 -0.00001 2.84229 R25 2.06694 -0.00000 -0.00002 0.00001 -0.00001 2.06692 R26 2.06409 -0.00000 -0.00000 -0.00001 -0.00001 2.06408 R27 2.06583 0.00000 -0.00001 0.00001 -0.00000 2.06583 R28 2.06495 0.00000 0.00000 0.00001 0.00001 2.06496 R29 2.59232 -0.00000 0.00001 -0.00001 0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 0.00000 2.04177 R31 2.77727 0.00000 0.00001 0.00001 0.00001 2.77729 R32 2.70180 -0.00000 -0.00002 0.00001 -0.00002 2.70179 R33 2.65062 0.00000 0.00002 -0.00001 0.00002 2.65063 R34 2.64937 0.00001 0.00003 0.00000 0.00003 2.64940 R35 2.61767 -0.00000 -0.00001 -0.00000 -0.00001 2.61766 R36 2.05084 -0.00000 -0.00001 0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00003 -0.00001 0.00002 2.65013 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00001 -0.00000 0.00001 2.64822 R40 2.61967 -0.00000 -0.00001 -0.00001 -0.00001 2.61965 R41 2.04997 -0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63756 0.00000 0.00001 -0.00000 0.00000 2.63757 R44 2.63918 -0.00001 0.00001 -0.00002 -0.00001 2.63917 R45 2.62083 -0.00001 0.00001 -0.00001 -0.00001 2.62082 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 0.00000 0.00001 0.00001 0.00002 2.62036 R48 2.62926 -0.00000 -0.00001 -0.00000 -0.00001 2.62925 R49 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R50 2.61819 0.00001 0.00000 0.00001 0.00001 2.61820 R51 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 A1 1.56344 -0.00000 0.00000 0.00000 0.00000 1.56345 A2 1.86151 -0.00001 0.00006 -0.00009 -0.00002 1.86148 A3 1.91340 0.00001 0.00000 0.00001 0.00001 1.91341 A4 2.10659 -0.00001 -0.00001 -0.00003 -0.00004 2.10654 A5 2.26266 0.00000 0.00001 0.00002 0.00003 2.26269 A6 1.78606 -0.00001 -0.00001 -0.00002 -0.00003 1.78604 A7 1.78437 -0.00001 -0.00001 -0.00001 -0.00002 1.78435 A8 1.96190 0.00000 -0.00002 0.00002 0.00000 1.96191 A9 2.01215 0.00001 0.00001 0.00002 0.00003 2.01218 A10 2.12081 -0.00000 -0.00001 -0.00000 -0.00001 2.12079 A11 2.15020 -0.00001 -0.00000 -0.00001 -0.00002 2.15018 A12 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A13 2.14601 0.00000 -0.00002 0.00002 0.00001 2.14601 A14 2.20836 -0.00000 0.00002 -0.00003 -0.00001 2.20835 A15 1.96922 0.00000 0.00003 0.00000 0.00003 1.96924 A16 1.90219 -0.00000 0.00004 -0.00003 0.00001 1.90220 A17 1.85484 -0.00000 0.00000 -0.00001 -0.00001 1.85483 A18 1.92670 0.00000 0.00000 0.00000 0.00001 1.92670 A19 1.91227 -0.00000 -0.00004 0.00000 -0.00003 1.91223 A20 1.89613 0.00000 -0.00004 0.00003 -0.00001 1.89613 A21 1.91987 0.00000 -0.00004 0.00005 0.00001 1.91988 A22 1.92577 -0.00000 0.00000 -0.00005 -0.00005 1.92572 A23 1.86990 -0.00000 0.00000 -0.00003 -0.00002 1.86988 A24 1.90840 -0.00000 0.00002 -0.00000 0.00002 1.90842 A25 1.91398 0.00000 -0.00000 0.00003 0.00003 1.91400 A26 1.92569 0.00000 0.00001 0.00001 0.00002 1.92570 A27 1.94549 0.00000 -0.00002 -0.00002 -0.00003 1.94546 A28 1.92912 -0.00001 -0.00001 -0.00007 -0.00009 1.92903 A29 1.88409 0.00001 0.00004 0.00005 0.00009 1.88418 A30 1.91122 0.00001 0.00005 -0.00000 0.00005 1.91127 A31 1.90314 -0.00001 -0.00002 -0.00000 -0.00002 1.90311 A32 1.88960 0.00000 -0.00004 0.00005 0.00001 1.88960 A33 1.92250 0.00000 0.00002 -0.00001 0.00002 1.92251 A34 1.92807 -0.00000 -0.00002 -0.00001 -0.00003 1.92803 A35 1.93054 0.00000 -0.00001 0.00002 0.00001 1.93055 A36 1.89719 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89464 -0.00000 0.00001 0.00000 0.00001 1.89465 A38 1.89003 0.00000 -0.00001 0.00000 -0.00001 1.89003 A39 1.98144 0.00000 0.00001 -0.00002 -0.00001 1.98143 A40 2.13975 -0.00001 0.00003 -0.00006 -0.00003 2.13972 A41 2.16171 0.00001 -0.00003 0.00008 0.00005 2.16175 A42 1.92828 0.00000 -0.00001 0.00000 -0.00001 1.92828 A43 2.10728 0.00000 -0.00001 0.00002 0.00001 2.10730 A44 2.24730 -0.00000 0.00002 -0.00002 -0.00001 2.24730 A45 1.98962 -0.00000 0.00002 -0.00001 0.00001 1.98963 A46 2.08836 0.00000 -0.00001 0.00001 -0.00000 2.08836 A47 2.20508 0.00000 -0.00001 0.00000 -0.00000 2.20508 A48 2.11620 0.00000 -0.00000 0.00002 0.00001 2.11621 A49 2.09318 -0.00000 -0.00001 -0.00001 -0.00002 2.09316 A50 2.07380 -0.00000 0.00001 -0.00001 0.00000 2.07381 A51 2.10921 0.00000 -0.00001 0.00000 -0.00000 2.10921 A52 2.09752 0.00000 0.00002 0.00001 0.00003 2.09755 A53 2.07628 -0.00000 -0.00001 -0.00001 -0.00002 2.07625 A54 2.09143 -0.00000 -0.00001 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-0.00000 -0.00002 0.00028 D116 3.14100 0.00000 -0.00000 0.00001 0.00000 3.14101 D117 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D118 -3.14084 -0.00000 0.00000 0.00000 0.00001 -3.14083 D119 -3.14091 -0.00000 -0.00001 0.00000 -0.00001 -3.14092 D120 0.00165 -0.00000 -0.00001 -0.00000 -0.00001 0.00164 D121 3.13896 0.00000 -0.00003 0.00001 -0.00002 3.13894 D122 -0.00028 -0.00000 0.00003 -0.00002 0.00001 -0.00027 D123 -0.00357 0.00000 -0.00003 0.00001 -0.00002 -0.00359 D124 3.14037 -0.00000 0.00003 -0.00002 0.00002 3.14038 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001698 0.000006 NO RMS Displacement 0.000320 0.000004 NO Predicted change in Energy=-1.958554D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962278 7.976155 6.689419 2 9 0 -2.018942 10.803740 2.789569 3 9 0 2.370084 9.382731 -0.061102 4 8 0 1.086227 8.435885 4.455864 5 7 0 1.113932 11.200241 5.100453 6 7 0 2.095709 10.928795 5.986602 7 7 0 2.723628 12.599101 4.593686 8 7 0 -0.483911 7.381133 6.490356 9 7 0 3.759368 4.203691 11.984300 10 6 0 3.034534 11.792306 5.641018 11 6 0 1.507168 12.193391 4.279414 12 6 0 -0.113330 10.439107 5.103812 13 6 0 -0.055469 9.197393 4.170478 14 6 0 -1.348546 8.336255 4.371741 15 6 0 -1.354587 7.108693 3.451230 16 6 0 -1.468118 7.891047 5.803431 17 6 0 -2.180850 7.280837 8.049287 18 6 0 -0.860273 7.035460 7.770560 19 6 0 2.978717 4.687987 11.271546 20 6 0 0.126932 6.442337 8.683566 21 6 0 -0.105436 6.379653 10.065419 22 6 0 0.823477 5.803817 10.916491 23 6 0 2.016753 5.282004 10.396398 24 6 0 2.264380 5.348075 9.018656 25 6 0 1.326186 5.923277 8.175654 26 6 0 0.058392 9.651234 2.719087 27 6 0 1.176197 9.303481 1.959041 28 6 0 1.283578 9.733428 0.644868 29 6 0 0.309901 10.510841 0.036311 30 6 0 -0.809818 10.865568 0.782113 31 6 0 -0.914589 10.434814 2.094768 32 1 0 3.976453 11.845220 6.170113 33 1 0 0.882561 12.584672 3.488446 34 1 0 0.932436 8.015430 5.323102 35 1 0 -2.212145 8.964232 4.134737 36 1 0 -2.730876 7.072773 8.955694 37 1 0 -1.012765 6.801363 10.485776 38 1 0 0.637127 5.762453 11.984292 39 1 0 3.188384 4.946175 8.616810 40 1 0 1.513629 5.968802 7.108746 41 1 0 1.956978 8.700012 2.404651 42 1 0 0.429090 10.828568 -0.993373 43 1 0 -1.603687 11.471300 0.359029 44 1 0 -0.937932 11.093581 4.815424 45 1 0 -0.269304 10.114808 6.134303 46 1 0 -0.466436 6.498940 3.631314 47 1 0 -2.242322 6.497682 3.634677 48 1 0 -1.359563 7.414527 2.402182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908559 0.000000 3 F 8.716770 5.423019 0.000000 4 O 4.646559 4.245627 4.790384 0.000000 5 N 5.434614 3.913093 5.614526 2.838648 0.000000 6 N 5.898752 5.212199 6.248225 3.094643 1.350123 7 N 7.621893 5.382391 5.668957 4.475762 2.191973 8 N 2.556557 5.269382 7.421137 2.777948 4.366980 9 N 9.351351 12.707973 13.185001 9.040713 10.165500 10 C 7.184978 5.886055 6.225891 4.057838 2.081217 11 C 6.600694 4.072373 5.242567 3.785126 1.347252 12 C 4.086171 3.019940 5.827487 2.423153 1.444128 13 C 4.035595 2.888337 4.880975 1.401716 2.498750 14 C 2.847004 3.006856 5.879917 2.438262 3.846717 15 C 3.717934 3.812157 5.601865 2.954371 5.055125 16 C 1.739176 4.227358 7.165868 2.938956 4.255810 17 C 1.715615 6.332590 9.534535 4.992056 5.908717 18 C 2.544051 6.352379 8.790894 4.091120 5.326571 19 C 8.191663 11.589778 12.281692 8.005110 9.163474 20 C 3.984022 7.639752 9.494570 4.771577 6.037426 21 C 4.701886 8.727660 10.848645 6.092230 7.026793 22 C 6.076111 9.956176 11.649384 6.981155 7.939273 23 C 6.766897 10.229382 11.238332 6.789904 7.992975 24 C 6.296833 9.322696 9.936379 5.633976 7.136084 25 C 4.981377 8.001169 8.994536 4.495288 6.111322 26 C 5.262497 2.376669 3.625667 2.355825 3.030593 27 C 6.423804 3.626220 2.347897 2.644796 3.670156 28 C 7.592885 4.080681 1.342339 4.030664 4.693885 29 C 7.835537 3.617973 2.350845 4.943740 5.173709 30 C 6.919398 2.344288 3.608544 4.795289 4.739291 31 C 5.599005 1.355895 4.067398 3.684258 3.706064 32 H 7.961490 6.961144 6.890015 4.787026 3.123171 33 H 6.802018 3.475467 5.006439 4.264951 2.137463 34 H 4.127609 4.785822 5.738117 0.975979 3.197739 35 H 2.839964 2.287049 6.227120 3.355820 4.122514 36 H 2.450642 7.242103 10.614061 6.056139 6.832380 37 H 4.426405 8.732870 11.372940 6.590696 7.271497 38 H 6.774354 10.817218 12.696498 8.001634 8.785449 39 H 7.122237 9.766476 9.780532 5.823282 7.468699 40 H 4.923316 7.383155 7.987186 3.647870 5.617913 41 H 6.563709 4.514618 2.591660 2.243979 3.772163 42 H 8.869213 4.506011 2.593652 5.987566 6.143441 43 H 7.357694 2.554525 4.508823 5.764846 5.471748 44 H 4.162713 2.314450 6.135999 3.360037 2.074310 45 H 3.483404 3.837070 6.773872 2.733752 2.039693 46 H 4.214664 4.652969 5.476864 2.615799 5.172829 47 H 3.469246 4.393886 6.576973 3.938301 5.960452 48 H 4.611348 3.474423 4.883836 3.353009 5.265973 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415214 6.411931 0.000000 9 N 9.163360 11.232846 7.634459 0.000000 10 C 1.321541 1.358118 5.706074 9.917141 0.000000 11 C 2.204558 1.320281 5.657781 11.325766 2.085109 12 C 2.428779 3.601962 3.378023 10.060781 3.468254 13 C 3.305092 4.412947 2.977280 10.027255 4.294669 14 C 4.603470 5.899468 2.479593 10.055840 5.724224 15 C 5.738105 6.934092 3.173104 10.363632 6.782020 16 C 4.686399 6.418722 1.304048 8.895298 5.959872 17 C 5.987590 8.017420 2.306497 7.761401 7.304337 18 C 5.203691 7.341048 1.378427 6.864080 6.506309 19 C 8.225450 10.355898 6.488652 1.162745 9.065171 20 C 5.592675 7.834264 2.462649 5.394531 6.806866 21 C 6.494343 8.753571 3.731927 4.832559 7.663651 22 C 7.224111 9.474403 4.877280 3.509997 8.281388 23 C 7.165109 9.365418 5.090858 2.592469 8.126103 24 C 6.353443 8.506976 4.251909 3.512783 7.316399 25 C 5.517184 7.703893 2.870892 4.835611 6.617275 26 C 4.057029 4.394033 4.435079 11.367371 4.688208 27 C 4.439415 4.494108 5.194632 11.540643 4.817118 28 C 5.533768 5.087139 6.544237 12.856525 5.680347 29 C 6.226537 5.563863 7.216640 13.943937 6.362273 30 C 5.960940 5.478911 6.695636 13.811121 6.264731 31 C 4.944925 4.915826 5.369511 12.588709 5.478525 32 H 2.100168 2.150123 6.318661 9.604419 1.081644 33 H 3.233333 2.147392 6.160806 12.275846 3.145218 34 H 3.206421 4.974983 1.941868 8.178781 4.334130 35 H 5.083947 6.146931 3.322941 10.951591 6.147725 36 H 6.854221 8.906123 3.349900 7.715397 8.154816 37 H 6.851341 9.071446 4.071757 5.636198 8.047473 38 H 8.049275 10.281746 5.836110 3.489717 9.074349 39 H 6.625985 8.658453 4.892502 3.495324 7.466494 40 H 5.118550 7.193781 2.523341 5.650662 6.195206 41 H 4.221030 4.536796 4.938660 10.734765 4.604072 42 H 7.176888 6.294038 8.290029 14.946562 7.192515 43 H 6.756437 6.158727 7.454968 14.721665 7.036729 44 H 3.256040 3.965197 4.098024 10.996726 4.117075 45 H 2.505529 4.183641 2.765106 9.240885 3.738004 46 H 5.633435 6.950873 2.992104 9.638358 6.656984 47 H 6.632106 7.925129 3.468053 10.535600 7.739745 48 H 6.094018 6.953772 4.181035 11.328279 6.997364 11 12 13 14 15 11 C 0.000000 12 C 2.526491 0.000000 13 C 3.380785 1.554450 0.000000 14 C 4.800118 2.546306 1.566561 0.000000 15 C 5.893190 3.919619 2.562751 1.534369 0.000000 16 C 5.448405 2.969432 2.523619 1.504076 2.481496 17 C 7.207399 4.788019 4.820331 3.915479 4.674877 18 C 6.663117 4.387970 4.275775 3.671845 4.348140 19 C 10.362744 8.982042 8.942382 8.924257 9.262542 20 C 7.374024 5.370897 5.290706 4.935159 5.478711 21 C 8.359300 6.410676 6.533949 6.147486 6.770479 22 C 9.238229 7.493380 7.602473 7.346065 7.885226 23 C 9.243617 7.690542 7.641103 7.546534 7.933354 24 C 8.360152 6.848220 6.610883 6.601232 6.869712 25 C 7.384292 5.648109 5.354459 5.238931 5.559851 26 C 3.316043 2.517369 1.524950 2.537698 2.999510 27 C 3.720921 3.583590 2.533517 3.623669 3.667232 28 C 4.394467 4.725624 3.809240 4.771767 4.660989 29 C 4.718935 5.085650 4.353157 5.125937 5.099686 30 C 4.400302 4.398187 3.851346 4.424148 4.640589 31 C 3.705425 3.113901 2.564736 3.126800 3.618932 32 H 3.129430 4.454264 5.221678 6.625903 7.631973 33 H 1.081141 2.864377 3.580325 4.879252 5.915452 34 H 4.344533 2.648759 1.923937 2.492166 3.091367 35 H 4.927645 2.742150 2.169537 1.093768 2.155369 36 H 8.127075 5.746368 5.879635 4.951752 5.674028 37 H 8.599009 6.558026 6.822050 6.312690 7.049549 38 H 10.073683 8.353160 8.563538 8.277577 8.865238 39 H 8.611715 7.308541 6.954517 7.077923 7.210985 40 H 6.837446 5.162400 4.638888 4.613900 4.785754 41 H 3.990083 3.820484 2.723136 3.863709 3.820221 42 H 5.552232 6.133642 5.436992 6.177060 6.064113 43 H 5.056506 5.079327 4.700509 5.098575 5.353140 44 H 2.734119 1.091546 2.188659 2.822818 4.232489 45 H 3.304084 1.091516 2.178069 2.726653 4.172943 46 H 6.061512 4.221120 2.782308 2.168427 1.092264 47 H 6.849486 4.714424 3.515372 2.173119 1.093188 48 H 5.880450 4.242639 2.829513 2.174596 1.092731 16 17 18 19 20 16 C 0.000000 17 C 2.433970 0.000000 18 C 2.229596 1.371796 0.000000 19 C 7.741719 6.612636 5.701348 0.000000 20 C 3.596960 2.535991 1.469676 4.231792 0.000000 21 C 4.722897 3.030555 2.503246 3.718666 1.402655 22 C 5.979240 4.407769 3.774763 2.452795 2.424631 23 C 6.328252 5.208084 4.271641 1.429725 2.802069 24 C 5.543998 4.943209 3.764103 2.453876 2.424537 25 C 4.160251 3.762744 2.486293 3.720396 1.402002 26 C 3.865446 6.248521 5.762257 10.310513 6.773237 27 C 4.875111 7.242372 6.562384 10.548679 7.382842 28 C 6.130006 8.534804 7.915214 11.885127 8.762978 29 C 6.579084 8.991359 8.559567 12.932853 9.558306 30 C 5.873225 8.218385 7.969358 12.749263 9.103595 31 C 4.531151 6.856186 6.616130 11.506394 7.774117 32 H 6.738938 7.891595 7.006364 8.845682 7.094181 33 H 5.737156 7.636519 7.222723 11.283978 8.080132 34 H 2.451294 4.202887 3.188134 7.116399 3.796865 35 H 2.118925 4.261279 4.332081 9.806393 5.702901 36 H 3.492977 1.080460 2.214744 6.606801 2.939144 37 H 4.828986 2.744230 2.729552 4.584291 2.162352 38 H 6.867751 5.072549 4.649547 2.673111 3.408420 39 H 6.186306 5.882297 4.633884 2.675489 3.408145 40 H 3.780170 4.031778 2.685362 4.595201 2.151099 41 H 4.892587 7.141259 6.284951 9.785812 6.918883 42 H 7.643623 10.058225 9.636215 13.951185 10.628898 43 H 6.517524 8.776854 8.669495 13.641657 9.878433 44 H 3.393151 5.151672 5.020678 9.902186 6.142518 45 H 2.547890 3.918235 3.536802 8.148085 4.488072 46 H 2.767566 4.803026 4.192412 8.574484 5.087292 47 H 2.691533 4.483959 4.393722 9.426346 5.577428 48 H 3.436183 5.708081 5.404856 10.243062 6.527681 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.412068 1.402389 0.000000 24 C 2.788530 2.426043 1.401377 0.000000 25 C 2.414339 2.789117 2.412431 1.386261 0.000000 26 C 8.043549 9.087651 9.048009 7.941545 6.728974 27 C 8.712332 9.623304 9.384446 8.165020 7.077751 28 C 10.095739 11.007260 10.744537 9.503348 8.439893 29 C 10.854594 11.865839 11.729684 10.543085 9.398269 30 C 10.334378 11.445287 11.471712 10.379502 9.146212 31 C 8.979440 10.113842 10.201043 9.160840 7.896341 32 H 7.855422 8.304692 8.048460 7.297827 6.790840 33 H 9.095877 10.057800 10.116084 9.212002 8.157261 34 H 5.122745 6.015738 5.863932 4.748261 3.559381 35 H 6.803768 8.074367 8.405402 7.547750 6.172212 36 H 2.933400 4.253045 5.274701 5.284991 4.288304 37 H 1.085258 2.133635 3.390343 3.873522 3.402704 38 H 2.148117 1.084728 2.157685 3.408028 3.873808 39 H 3.873317 3.408353 2.156950 1.084798 2.148751 40 H 3.395893 3.873300 3.396098 2.143988 1.084205 41 H 8.265893 9.062239 8.692202 7.421255 6.435264 42 H 11.932118 12.932460 12.767613 11.560485 10.437323 43 H 11.062714 12.225854 12.335468 11.289153 10.023190 44 H 7.104689 8.264815 8.582066 7.805946 6.568821 45 H 5.425119 6.530554 6.837215 6.120522 4.927640 46 H 6.445328 7.431075 7.308456 6.148601 4.918933 47 H 6.777511 7.931291 8.083222 7.114716 5.803849 48 H 7.833837 8.936079 8.936144 7.821823 6.539882 26 27 28 29 30 26 C 0.000000 27 C 1.395740 0.000000 28 C 2.410440 1.386880 0.000000 29 C 2.828332 2.430035 1.386636 0.000000 30 C 2.445458 2.787387 2.383880 1.391338 0.000000 31 C 1.396590 2.381118 2.725086 2.396331 1.385493 32 H 5.663423 5.659947 6.499197 7.269641 7.273146 33 H 3.142647 3.632013 4.046769 4.067671 3.625425 34 H 3.196983 3.610457 4.996067 5.879182 5.637315 35 H 2.762494 4.040990 4.999093 5.054682 4.101425 36 H 7.302311 8.318319 9.605455 10.031053 9.213207 37 H 8.342098 9.151905 10.522056 11.166959 10.522359 38 H 10.064868 10.645898 12.032002 12.861123 12.394525 39 H 8.168083 8.207369 9.491994 10.624318 10.602232 40 H 5.911609 6.144380 7.483786 8.491078 8.330847 41 H 2.146700 1.082757 2.149012 3.406023 3.870068 42 H 3.912274 3.405995 2.147863 1.084162 2.165320 43 H 3.412481 3.871335 3.382042 2.165283 1.084500 44 H 2.732702 3.979061 4.917181 4.973590 4.041783 45 H 3.462078 4.492275 5.717586 6.138226 5.431550 46 H 3.323336 3.655160 4.737439 5.442619 5.225256 47 H 4.009548 4.729327 5.642781 5.963851 5.409955 48 H 2.667186 3.192898 3.930858 4.239294 3.851821 31 32 33 34 35 31 C 0.000000 32 H 6.520733 0.000000 33 H 3.129532 4.160564 0.000000 34 H 4.437010 4.964953 4.924066 0.000000 35 H 2.829794 7.123312 4.806504 3.492967 0.000000 36 H 7.853313 8.690453 8.563221 5.244443 5.204644 37 H 9.144431 8.304080 9.273702 5.648979 6.815585 38 H 11.047237 9.052946 10.898730 7.038080 8.943447 39 H 9.460263 7.362350 9.484914 5.035687 8.086994 40 H 7.140132 6.440405 7.567995 2.777588 5.630161 41 H 3.369193 5.305592 4.173675 3.167916 4.521569 42 H 3.390742 8.058095 4.834898 6.932889 6.062127 43 H 2.135873 8.065140 4.149009 6.558733 4.572919 44 H 2.799372 5.152798 2.701559 3.637448 2.573145 45 H 4.103247 4.584981 3.798365 2.551394 3.016076 46 H 4.248873 7.400505 6.235090 2.668095 3.062450 47 H 4.431163 8.584739 6.843809 3.903001 2.516911 48 H 3.068328 7.893124 5.739119 3.761132 2.475930 36 37 38 39 40 36 H 0.000000 37 H 2.316618 0.000000 38 H 4.715166 2.459071 0.000000 39 H 6.298802 4.958267 4.302924 0.000000 40 H 4.758760 4.298856 4.958002 2.474839 0.000000 41 H 8.218275 8.816395 10.106471 7.361968 5.457524 42 H 11.093932 12.250232 13.933003 11.600512 9.509883 43 H 9.722153 11.167297 13.143779 11.564263 9.249531 44 H 6.043457 7.112076 9.071626 8.322717 6.126404 45 H 4.824268 5.519690 7.347584 6.695761 4.617115 46 H 5.814292 6.882847 8.457689 6.373693 4.036612 47 H 5.374257 6.967179 8.862723 7.531361 5.143543 48 H 6.704165 8.114231 9.926377 8.086915 5.700623 41 42 43 44 45 41 H 0.000000 42 H 4.290893 0.000000 43 H 4.954084 2.524734 0.000000 44 H 4.463351 5.973367 4.521655 0.000000 45 H 4.568181 7.197289 6.080661 1.773274 0.000000 46 H 3.496049 6.398076 6.060162 4.768139 4.402081 47 H 4.898708 6.878362 5.989541 4.921166 4.819183 48 H 3.556954 5.136608 4.548789 4.420062 4.733805 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773906 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301851 0.0722048 0.0654661 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2729897055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000179 -0.000015 0.000072 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3249 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3129 1503. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976589 A.U. after 6 cycles NFock= 6 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 -0.000010796 0.000002799 0.000000637 2 9 0.000003940 -0.000002677 -0.000000788 3 9 0.000011339 -0.000002131 -0.000005712 4 8 0.000007272 -0.000008868 0.000003701 5 7 -0.000008893 0.000015807 -0.000012927 6 7 0.000006586 0.000002769 0.000005002 7 7 0.000007967 0.000002359 0.000001858 8 7 -0.000015495 0.000003523 -0.000004173 9 7 -0.000003366 -0.000004814 -0.000002192 10 6 0.000000008 -0.000002552 0.000002087 11 6 -0.000013358 -0.000016037 0.000008412 12 6 -0.000002670 -0.000020400 -0.000003135 13 6 -0.000013147 0.000022749 -0.000008797 14 6 0.000000979 0.000001261 0.000000215 15 6 0.000003989 0.000000090 0.000000327 16 6 0.000024774 -0.000008716 0.000000696 17 6 0.000001173 0.000001567 -0.000007812 18 6 0.000003661 -0.000004744 0.000006274 19 6 0.000008173 0.000007213 0.000006575 20 6 0.000001310 -0.000000202 -0.000000272 21 6 -0.000000068 -0.000001657 -0.000011279 22 6 0.000008354 -0.000005221 -0.000002193 23 6 -0.000008036 -0.000002004 -0.000001434 24 6 -0.000000623 -0.000001670 0.000004963 25 6 -0.000005300 0.000005350 0.000002833 26 6 -0.000001810 -0.000003803 0.000002669 27 6 0.000003535 0.000000469 -0.000001446 28 6 -0.000015619 0.000006156 0.000014463 29 6 0.000005430 -0.000001499 -0.000006140 30 6 0.000002186 -0.000001054 -0.000000680 31 6 -0.000002014 0.000005894 0.000008832 32 1 0.000000476 0.000001528 0.000001088 33 1 -0.000001406 0.000002995 -0.000000207 34 1 0.000003890 -0.000000807 0.000001341 35 1 -0.000001564 0.000001750 -0.000000978 36 1 0.000000653 -0.000000150 -0.000001559 37 1 -0.000000709 -0.000002104 0.000000061 38 1 0.000000528 -0.000001416 -0.000001505 39 1 -0.000001379 0.000000486 0.000001751 40 1 -0.000001345 0.000000816 -0.000000111 41 1 0.000001556 0.000001742 -0.000002706 42 1 -0.000000444 0.000001163 0.000001434 43 1 0.000000112 0.000000513 0.000000505 44 1 0.000001781 0.000004056 -0.000003339 45 1 0.000000511 0.000001937 0.000003765 46 1 -0.000000860 -0.000000578 -0.000001464 47 1 -0.000002006 -0.000001750 -0.000000098 48 1 0.000000727 -0.000000136 0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024774 RMS 0.000006124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015313 RMS 0.000003200 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= -1.73D-08 DEPred=-1.96D-08 R= 8.82D-01 Trust test= 8.82D-01 RLast= 1.67D-03 DXMaxT set to 5.39D-02 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00300 0.00330 0.00754 0.00865 Eigenvalues --- 0.00950 0.01113 0.01313 0.01568 0.01625 Eigenvalues --- 0.01791 0.01867 0.02020 0.02056 0.02067 Eigenvalues --- 0.02128 0.02137 0.02155 0.02173 0.02174 Eigenvalues --- 0.02177 0.02202 0.02204 0.02208 0.02228 Eigenvalues --- 0.02233 0.02241 0.02253 0.02258 0.02261 Eigenvalues --- 0.02363 0.02413 0.02475 0.02512 0.03074 Eigenvalues --- 0.04363 0.04436 0.04757 0.05091 0.05373 Eigenvalues --- 0.05552 0.05613 0.05708 0.05941 0.06235 Eigenvalues --- 0.07039 0.08050 0.08306 0.09638 0.12671 Eigenvalues --- 0.15013 0.15630 0.15819 0.15963 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16019 0.16134 0.16500 0.18271 Eigenvalues --- 0.18851 0.19410 0.20381 0.21701 0.22047 Eigenvalues --- 0.22167 0.22628 0.22910 0.23312 0.23596 Eigenvalues --- 0.23847 0.24535 0.24700 0.24861 0.24889 Eigenvalues --- 0.24996 0.25017 0.25107 0.25661 0.25927 Eigenvalues --- 0.26829 0.27376 0.29018 0.29772 0.30224 Eigenvalues --- 0.30876 0.31827 0.33292 0.34427 0.34476 Eigenvalues --- 0.34532 0.34574 0.34718 0.34801 0.35325 Eigenvalues --- 0.35414 0.35438 0.35453 0.35485 0.35491 Eigenvalues --- 0.35665 0.35785 0.35847 0.35955 0.36010 Eigenvalues --- 0.38405 0.39060 0.40987 0.41594 0.42334 Eigenvalues --- 0.42861 0.43274 0.45377 0.45704 0.46373 Eigenvalues --- 0.46637 0.46782 0.46915 0.47464 0.47604 Eigenvalues --- 0.47850 0.47997 0.49032 0.50825 0.51899 Eigenvalues --- 0.53376 0.54043 0.55016 0.55929 0.59198 Eigenvalues --- 0.63071 0.64057 1.26020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.67518919D-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: 1.02959 0.33867 -0.25051 -0.11775 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034311 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 3.28657 0.00001 0.00003 0.00000 0.00004 3.28660 R2 3.24204 -0.00000 -0.00001 0.00001 0.00000 3.24204 R3 2.56227 -0.00000 -0.00000 -0.00001 -0.00001 2.56226 R4 2.53665 0.00001 0.00001 0.00002 0.00003 2.53668 R5 2.64886 0.00002 -0.00001 0.00005 0.00003 2.64889 R6 1.84433 0.00000 -0.00007 0.00003 -0.00004 1.84429 R7 2.55136 0.00001 0.00001 0.00001 0.00002 2.55138 R8 2.54594 -0.00001 0.00001 -0.00003 -0.00002 2.54592 R9 2.72901 -0.00000 0.00002 -0.00001 0.00001 2.72902 R10 2.49735 -0.00000 -0.00001 0.00000 -0.00001 2.49734 R11 2.56647 -0.00000 0.00001 -0.00000 0.00000 2.56647 R12 2.49497 0.00001 -0.00000 0.00001 0.00001 2.49498 R13 2.46429 -0.00001 -0.00001 -0.00002 -0.00003 2.46427 R14 2.60485 0.00000 0.00001 -0.00000 0.00001 2.60486 R15 2.19727 -0.00000 0.00000 -0.00000 0.00000 2.19727 R16 2.04401 0.00000 -0.00000 0.00000 0.00000 2.04401 R17 2.04306 0.00000 -0.00000 0.00001 0.00000 2.04306 R18 2.93749 -0.00001 0.00000 -0.00005 -0.00005 2.93744 R19 2.06272 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 -0.00001 0.00001 0.00000 2.06267 R21 2.96037 -0.00000 0.00001 -0.00002 -0.00001 2.96036 R22 2.88174 -0.00001 -0.00002 -0.00002 -0.00004 2.88170 R23 2.89954 0.00000 -0.00001 0.00001 0.00000 2.89954 R24 2.84229 -0.00000 0.00001 -0.00002 -0.00001 2.84228 R25 2.06692 0.00000 -0.00000 0.00001 0.00000 2.06693 R26 2.06408 -0.00000 -0.00000 -0.00000 -0.00001 2.06407 R27 2.06583 0.00000 -0.00000 0.00001 0.00001 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00001 -0.00000 0.00001 2.77729 R32 2.70179 0.00001 -0.00001 0.00001 0.00001 2.70179 R33 2.65063 -0.00001 0.00001 -0.00001 -0.00001 2.65063 R34 2.64940 -0.00001 0.00001 -0.00001 -0.00000 2.64940 R35 2.61766 0.00001 0.00000 0.00000 0.00001 2.61766 R36 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.65013 -0.00001 0.00001 -0.00002 -0.00001 2.65012 R38 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R39 2.64822 -0.00000 0.00000 -0.00001 -0.00001 2.64821 R40 2.61965 0.00000 -0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 -0.00000 -0.00000 -0.00000 2.04997 R42 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R43 2.63757 0.00000 0.00001 -0.00000 0.00000 2.63757 R44 2.63917 -0.00000 -0.00002 0.00000 -0.00001 2.63916 R45 2.62082 -0.00000 -0.00000 -0.00001 -0.00001 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62036 -0.00000 0.00001 -0.00001 0.00000 2.62036 R48 2.62925 0.00000 -0.00000 0.00000 -0.00000 2.62925 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61820 0.00000 0.00000 0.00000 0.00001 2.61821 R51 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 A1 1.56345 -0.00001 0.00001 -0.00002 -0.00001 1.56343 A2 1.86148 0.00001 -0.00003 0.00006 0.00003 1.86151 A3 1.91341 -0.00000 0.00001 -0.00000 0.00000 1.91341 A4 2.10654 0.00000 -0.00004 0.00003 -0.00001 2.10654 A5 2.26269 -0.00000 0.00003 -0.00003 -0.00000 2.26269 A6 1.78604 0.00000 -0.00002 0.00001 -0.00001 1.78603 A7 1.78435 0.00000 -0.00001 0.00000 -0.00001 1.78435 A8 1.96191 0.00000 -0.00000 0.00001 0.00001 1.96192 A9 2.01218 -0.00000 0.00002 -0.00001 0.00001 2.01219 A10 2.12079 0.00000 -0.00001 0.00001 0.00000 2.12079 A11 2.15018 0.00000 -0.00001 -0.00000 -0.00001 2.15017 A12 1.92878 0.00000 -0.00000 0.00001 0.00001 1.92879 A13 2.14601 0.00000 0.00001 0.00001 0.00002 2.14603 A14 2.20835 -0.00000 -0.00001 -0.00001 -0.00002 2.20833 A15 1.96924 -0.00000 0.00002 -0.00002 0.00000 1.96924 A16 1.90220 -0.00000 -0.00000 -0.00006 -0.00006 1.90214 A17 1.85483 0.00000 -0.00001 0.00002 0.00001 1.85483 A18 1.92670 0.00000 0.00002 -0.00002 0.00000 1.92671 A19 1.91223 0.00000 -0.00003 0.00005 0.00002 1.91226 A20 1.89613 0.00000 -0.00000 0.00003 0.00002 1.89615 A21 1.91988 0.00000 0.00002 -0.00001 0.00001 1.91989 A22 1.92572 -0.00000 -0.00000 -0.00000 -0.00001 1.92571 A23 1.86988 0.00000 -0.00005 0.00004 -0.00001 1.86987 A24 1.90842 -0.00000 0.00002 -0.00002 -0.00000 1.90842 A25 1.91400 -0.00000 0.00003 -0.00001 0.00001 1.91402 A26 1.92570 0.00000 -0.00002 0.00002 -0.00000 1.92570 A27 1.94546 0.00000 -0.00002 0.00003 0.00002 1.94547 A28 1.92903 0.00000 0.00005 -0.00005 -0.00000 1.92903 A29 1.88418 -0.00000 -0.00002 0.00003 0.00001 1.88419 A30 1.91127 -0.00000 0.00001 -0.00002 -0.00001 1.91125 A31 1.90311 0.00000 -0.00003 0.00001 -0.00002 1.90309 A32 1.88960 0.00000 0.00000 0.00000 0.00000 1.88961 A33 1.92251 0.00000 0.00002 0.00000 0.00003 1.92254 A34 1.92803 -0.00000 -0.00003 0.00001 -0.00002 1.92801 A35 1.93055 -0.00000 0.00001 0.00000 0.00001 1.93056 A36 1.89718 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0.00000 2.09143 A55 2.10071 0.00000 -0.00001 0.00000 -0.00001 2.10071 A56 2.09101 -0.00000 0.00001 -0.00001 0.00000 2.09101 A57 2.09450 0.00000 -0.00000 0.00001 0.00000 2.09450 A58 2.09726 0.00000 -0.00001 0.00001 0.00000 2.09727 A59 2.09142 -0.00000 0.00001 -0.00002 -0.00001 2.09141 A60 2.09189 0.00000 -0.00001 0.00001 -0.00000 2.09189 A61 2.09120 -0.00000 0.00001 -0.00001 -0.00000 2.09120 A62 2.10009 0.00000 -0.00000 0.00000 0.00000 2.10009 A63 2.10857 0.00000 0.00000 0.00000 0.00001 2.10858 A64 2.08155 -0.00000 -0.00001 -0.00001 -0.00002 2.08153 A65 2.09304 0.00000 0.00001 0.00000 0.00001 2.09305 A66 2.09893 0.00001 0.00000 0.00002 0.00002 2.09896 A67 2.14174 -0.00001 -0.00000 -0.00002 -0.00003 2.14172 A68 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 A69 2.09528 -0.00000 0.00000 -0.00001 -0.00001 2.09527 A70 2.08549 0.00000 0.00001 0.00002 0.00003 2.08552 A71 2.10241 -0.00000 -0.00002 -0.00001 -0.00002 2.10239 A72 2.07149 -0.00000 -0.00000 -0.00001 -0.00002 2.07147 A73 2.07604 -0.00000 0.00001 -0.00001 -0.00000 2.07603 A74 2.13566 0.00000 -0.00000 0.00002 0.00002 2.13568 A75 2.06326 -0.00000 -0.00000 -0.00001 -0.00002 2.06324 A76 2.09894 0.00000 0.00000 0.00002 0.00002 2.09896 A77 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.08225 0.00000 0.00001 0.00000 0.00001 2.08225 A79 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A80 2.08048 -0.00000 -0.00001 -0.00000 -0.00001 2.08048 A81 2.08406 -0.00000 0.00000 -0.00001 -0.00001 2.08406 A82 2.05160 0.00000 -0.00000 0.00001 0.00001 2.05160 A83 2.14752 -0.00000 -0.00000 -0.00000 -0.00000 2.14752 A84 3.14024 0.00000 -0.00005 0.00005 0.00000 3.14025 A85 3.14340 0.00001 0.00006 0.00012 0.00018 3.14358 D1 0.00026 -0.00000 -0.00019 0.00013 -0.00006 0.00019 D2 3.11729 -0.00000 -0.00014 0.00013 -0.00001 3.11728 D3 0.00701 0.00000 0.00021 -0.00016 0.00006 0.00707 D4 -3.10986 -0.00000 0.00007 -0.00009 -0.00002 -3.10988 D5 1.23895 -0.00000 -0.00013 0.00009 -0.00004 1.23891 D6 -0.86800 -0.00000 -0.00017 0.00013 -0.00004 -0.86805 D7 -2.96481 -0.00000 -0.00011 0.00009 -0.00003 -2.96484 D8 0.00276 -0.00000 0.00003 -0.00002 0.00001 0.00277 D9 3.11212 -0.00000 0.00001 -0.00007 -0.00006 3.11206 D10 -0.00421 0.00000 -0.00001 0.00001 0.00001 -0.00420 D11 -3.13736 0.00000 0.00002 -0.00000 0.00002 -3.13733 D12 -3.10981 0.00000 0.00002 0.00007 0.00009 -3.10972 D13 0.04023 0.00000 0.00005 0.00006 0.00011 0.04034 D14 -1.58134 -0.00000 0.00013 0.00002 0.00015 -1.58119 D15 2.55506 0.00000 0.00009 0.00010 0.00019 2.55525 D16 0.51462 0.00000 0.00010 0.00008 0.00018 0.51480 D17 1.52083 -0.00000 0.00010 -0.00005 0.00006 1.52088 D18 -0.62596 0.00000 0.00006 0.00003 0.00010 -0.62586 D19 -2.66640 0.00000 0.00007 0.00002 0.00009 -2.66631 D20 -0.00053 0.00000 -0.00005 0.00002 -0.00003 -0.00055 D21 3.13353 0.00000 -0.00000 0.00000 -0.00000 3.13353 D22 -0.00188 -0.00000 0.00004 -0.00001 0.00003 -0.00185 D23 -3.13580 0.00000 -0.00000 0.00001 0.00000 -3.13579 D24 0.00357 -0.00000 -0.00002 -0.00000 -0.00002 0.00354 D25 3.13634 -0.00000 -0.00005 0.00001 -0.00004 3.13630 D26 -0.00751 0.00000 0.00011 -0.00006 0.00005 -0.00746 D27 -3.12419 0.00000 0.00006 -0.00006 -0.00000 -3.12419 D28 0.01324 -0.00000 0.00006 -0.00006 -0.00000 0.01323 D29 3.13933 -0.00000 -0.00003 0.00002 -0.00001 3.13932 D30 0.90040 0.00000 -0.00003 0.00027 0.00023 0.90063 D31 3.01774 0.00000 -0.00001 0.00024 0.00023 3.01797 D32 -1.15183 0.00000 -0.00000 0.00024 0.00023 -1.15159 D33 3.03348 -0.00000 -0.00001 0.00017 0.00016 3.03364 D34 -1.13237 -0.00000 0.00002 0.00014 0.00016 -1.13222 D35 0.98125 -0.00000 0.00002 0.00014 0.00016 0.98141 D36 -1.16225 0.00000 -0.00002 0.00022 0.00020 -1.16204 D37 0.95509 0.00000 0.00001 0.00019 0.00020 0.95529 D38 3.06871 0.00000 0.00001 0.00019 0.00021 3.06891 D39 -1.04700 0.00000 0.00001 0.00005 0.00005 -1.04695 D40 1.08283 0.00000 0.00005 0.00000 0.00005 1.08288 D41 -3.13670 0.00000 0.00007 -0.00001 0.00006 -3.13665 D42 3.12238 -0.00000 -0.00003 0.00008 0.00004 3.12243 D43 -1.03097 -0.00000 0.00001 0.00003 0.00004 -1.03093 D44 1.03268 -0.00000 0.00003 0.00002 0.00005 1.03273 D45 1.01588 0.00000 -0.00007 0.00010 0.00003 1.01591 D46 -3.13748 0.00000 -0.00003 0.00005 0.00003 -3.13745 D47 -1.07382 0.00000 -0.00001 0.00004 0.00004 -1.07379 D48 -0.01763 -0.00000 -0.00001 0.00003 0.00002 -0.01761 D49 3.14030 0.00000 -0.00007 0.00009 0.00002 3.14032 D50 2.06558 0.00000 -0.00000 0.00003 0.00003 2.06561 D51 -1.05967 0.00000 -0.00006 0.00009 0.00003 -1.05964 D52 -2.11445 -0.00000 0.00003 0.00000 0.00003 -2.11441 D53 1.04349 0.00000 -0.00003 0.00006 0.00004 1.04352 D54 1.00386 0.00000 0.00019 -0.00004 0.00015 1.00401 D55 3.10001 0.00000 0.00018 -0.00004 0.00014 3.10015 D56 -1.09076 0.00000 0.00016 -0.00004 0.00012 -1.09064 D57 -1.13620 -0.00000 0.00013 0.00002 0.00015 -1.13606 D58 0.95995 -0.00000 0.00012 0.00002 0.00013 0.96008 D59 3.05237 -0.00000 0.00010 0.00002 0.00012 3.05249 D60 3.08233 0.00000 0.00014 0.00002 0.00016 3.08248 D61 -1.10471 0.00000 0.00012 0.00002 0.00015 -1.10456 D62 0.98771 0.00000 0.00011 0.00003 0.00013 0.98784 D63 2.35779 -0.00000 -0.00033 0.00016 -0.00018 2.35762 D64 -0.81091 -0.00000 -0.00028 0.00015 -0.00012 -0.81103 D65 -1.77559 0.00000 -0.00031 0.00015 -0.00016 -1.77575 D66 1.33890 0.00000 -0.00025 0.00014 -0.00011 1.33879 D67 0.29746 0.00000 -0.00034 0.00015 -0.00019 0.29727 D68 -2.87124 -0.00000 -0.00028 0.00015 -0.00014 -2.87138 D69 -0.01277 -0.00000 -0.00020 0.00016 -0.00004 -0.01281 D70 -3.13764 -0.00000 -0.00010 0.00007 -0.00003 -3.13768 D71 3.10157 0.00000 -0.00004 0.00008 0.00004 3.10161 D72 -0.02330 0.00000 0.00005 -0.00001 0.00005 -0.02325 D73 2.86517 0.00000 0.00023 0.00021 0.00044 2.86561 D74 -0.27893 0.00000 0.00022 0.00022 0.00044 -0.27848 D75 -0.29400 0.00000 0.00013 0.00031 0.00043 -0.29357 D76 2.84509 0.00000 0.00012 0.00032 0.00043 2.84552 D77 3.12749 0.00000 0.00001 0.00002 0.00003 3.12752 D78 -0.03447 0.00000 0.00002 0.00002 0.00005 -0.03442 D79 -0.01163 0.00000 0.00002 0.00001 0.00003 -0.01160 D80 3.10960 0.00000 0.00003 0.00001 0.00005 3.10965 D81 -3.13063 -0.00000 -0.00000 -0.00001 -0.00002 -3.13065 D82 0.00342 -0.00000 0.00000 -0.00002 -0.00001 0.00341 D83 0.00852 -0.00000 -0.00001 -0.00000 -0.00002 0.00850 D84 -3.14061 -0.00000 -0.00001 -0.00001 -0.00001 -3.14063 D85 0.00639 -0.00000 -0.00001 -0.00001 -0.00001 0.00638 D86 3.13811 -0.00000 0.00000 -0.00001 -0.00000 3.13811 D87 -3.11508 -0.00000 -0.00002 -0.00001 -0.00004 -3.11512 D88 0.01664 -0.00000 -0.00001 -0.00001 -0.00003 0.01661 D89 3.14054 -0.00000 -0.00000 -0.00001 -0.00001 3.14053 D90 0.00209 -0.00000 -0.00001 -0.00000 -0.00001 0.00208 D91 0.00877 -0.00000 -0.00001 -0.00001 -0.00002 0.00874 D92 -3.12968 -0.00000 -0.00002 -0.00000 -0.00002 -3.12970 D93 3.13959 0.00000 0.00001 0.00001 0.00002 3.13961 D94 0.00099 0.00000 0.00001 0.00001 0.00002 0.00101 D95 -0.00515 0.00000 0.00001 0.00001 0.00002 -0.00513 D96 3.13944 0.00000 0.00001 0.00000 0.00001 3.13945 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13424 -0.00000 -0.00000 -0.00000 -0.00001 -3.13424 D99 3.13835 0.00000 -0.00000 0.00000 0.00000 3.13835 D100 0.00435 0.00000 -0.00001 0.00000 -0.00000 0.00435 D101 -3.12671 0.00000 -0.00003 0.00001 -0.00003 -3.12674 D102 0.01138 0.00000 -0.00003 0.00000 -0.00002 0.01136 D103 -0.00055 -0.00000 0.00002 -0.00005 -0.00003 -0.00058 D104 3.13754 -0.00000 0.00003 -0.00005 -0.00002 3.13752 D105 -0.01278 -0.00000 0.00007 -0.00006 0.00001 -0.01277 D106 3.12639 0.00000 0.00003 0.00001 0.00005 3.12644 D107 -3.13852 0.00000 0.00001 -0.00000 0.00001 -3.13852 D108 0.00064 0.00000 -0.00003 0.00007 0.00005 0.00069 D109 -3.14128 0.00000 -0.00001 0.00001 0.00000 -3.14128 D110 0.00011 -0.00000 -0.00001 0.00000 -0.00001 0.00010 D111 0.00384 0.00000 -0.00002 0.00001 -0.00000 0.00384 D112 -3.13795 -0.00000 -0.00002 0.00000 -0.00001 -3.13796 D113 -3.14151 0.00000 -0.00000 0.00002 0.00002 -3.14150 D114 -0.00079 0.00000 -0.00000 0.00001 0.00001 -0.00078 D115 0.00028 0.00000 -0.00000 0.00003 0.00003 0.00031 D116 3.14101 0.00000 -0.00000 0.00002 0.00001 3.14102 D117 -0.00020 -0.00000 -0.00000 -0.00001 -0.00001 -0.00021 D118 -3.14083 -0.00000 -0.00001 -0.00001 -0.00001 -3.14085 D119 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00164 0.00000 -0.00001 0.00000 -0.00000 0.00164 D121 3.13894 0.00000 -0.00002 0.00003 0.00001 3.13895 D122 -0.00027 -0.00000 0.00001 -0.00004 -0.00003 -0.00030 D123 -0.00359 0.00000 -0.00001 0.00003 0.00002 -0.00358 D124 3.14038 -0.00000 0.00002 -0.00004 -0.00002 3.14036 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001900 0.000006 NO RMS Displacement 0.000343 0.000004 NO Predicted change in Energy=-1.205327D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962143 7.976481 6.689494 2 9 0 -2.018822 10.803766 2.789748 3 9 0 2.370025 9.382685 -0.061157 4 8 0 1.086365 8.435887 4.455872 5 7 0 1.113950 11.200412 5.100237 6 7 0 2.096021 10.928993 5.986085 7 7 0 2.723369 12.599453 4.593090 8 7 0 -0.483856 7.381086 6.490445 9 7 0 3.759076 4.203206 11.984408 10 6 0 3.034648 11.792629 5.640289 11 6 0 1.506845 12.193650 4.279159 12 6 0 -0.113205 10.439094 5.103847 13 6 0 -0.055353 9.197406 4.170519 14 6 0 -1.348414 8.336261 4.371802 15 6 0 -1.354458 7.108664 3.451335 16 6 0 -1.467981 7.891092 5.803497 17 6 0 -2.180818 7.281046 8.049361 18 6 0 -0.860267 7.035493 7.770662 19 6 0 2.978527 4.687696 11.271675 20 6 0 0.126863 6.442266 8.683687 21 6 0 -0.105718 6.379160 10.065480 22 6 0 0.823154 5.803252 10.916553 23 6 0 2.016598 5.281773 10.396524 24 6 0 2.264431 5.348240 9.018841 25 6 0 1.326280 5.923521 8.175840 26 6 0 0.058477 9.651233 2.719144 27 6 0 1.176243 9.303469 1.959042 28 6 0 1.283542 9.733402 0.644866 29 6 0 0.309837 10.510801 0.036336 30 6 0 -0.809827 10.865551 0.782207 31 6 0 -0.914518 10.434831 2.094884 32 1 0 3.976721 11.845604 6.169107 33 1 0 0.881971 12.584953 3.488411 34 1 0 0.932640 8.015447 5.323106 35 1 0 -2.212028 8.964211 4.134771 36 1 0 -2.730866 7.073105 8.955781 37 1 0 -1.013193 6.800574 10.485815 38 1 0 0.636630 5.761568 11.984309 39 1 0 3.188559 4.946589 8.617037 40 1 0 1.513879 5.969362 7.108974 41 1 0 1.957063 8.700003 2.404586 42 1 0 0.428955 10.828508 -0.993362 43 1 0 -1.603720 11.471284 0.359168 44 1 0 -0.937916 11.093486 4.815580 45 1 0 -0.268949 10.114800 6.134375 46 1 0 -0.466392 6.498824 3.631523 47 1 0 -2.242273 6.497746 3.634732 48 1 0 -1.359315 7.414451 2.402273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908301 0.000000 3 F 8.716691 5.423016 0.000000 4 O 4.646562 4.245587 4.790382 0.000000 5 N 5.434519 3.912793 5.614432 2.838761 0.000000 6 N 5.898909 5.211928 6.247822 3.094598 1.350133 7 N 7.621799 5.381906 5.668727 4.475924 2.191973 8 N 2.556564 5.269347 7.421221 2.778072 4.367255 9 N 9.351391 12.708001 13.185299 9.040898 10.166091 10 C 7.185076 5.885660 6.225435 4.057877 2.081216 11 C 6.600460 4.071910 5.242609 3.785342 1.347240 12 C 4.085974 3.019838 5.827495 2.423154 1.444136 13 C 4.035507 2.888275 4.880970 1.401734 2.498735 14 C 2.846973 3.006814 5.879874 2.438267 3.846715 15 C 3.717988 3.812199 5.601834 2.954359 5.055128 16 C 1.739195 4.227267 7.165843 2.938976 4.255884 17 C 1.715616 6.332404 9.534546 4.992124 5.908829 18 C 2.544064 6.352294 8.790988 4.091248 5.326842 19 C 8.191706 11.589776 12.281949 8.005272 9.163993 20 C 3.984040 7.639710 9.494742 4.771749 6.037831 21 C 4.701902 8.727738 10.848929 6.092528 7.027497 22 C 6.076136 9.956251 11.649690 6.981436 7.939989 23 C 6.766933 10.229373 11.238571 6.790075 7.993480 24 C 6.296870 9.322587 9.936511 5.634011 7.136314 25 C 4.981410 8.001031 8.994629 4.495298 6.111465 26 C 5.262378 2.376655 3.625665 2.355811 3.030443 27 C 6.423730 3.626210 2.347892 2.644794 3.670065 28 C 7.592769 4.080663 1.342354 4.030657 4.693742 29 C 7.835378 3.617977 2.350856 4.943740 5.173515 30 C 6.919193 2.344293 3.608547 4.795271 4.739033 31 C 5.598812 1.355890 4.067400 3.684233 3.705799 32 H 7.961704 6.960749 6.889386 4.787013 3.123173 33 H 6.801629 3.474961 5.006821 4.265268 2.137464 34 H 4.127695 4.785787 5.738092 0.975959 3.197897 35 H 2.839875 2.287003 6.227049 3.355835 4.122481 36 H 2.450640 7.241879 10.614067 6.056204 6.832459 37 H 4.426422 8.733057 11.373305 6.591100 7.272397 38 H 6.774368 10.817354 12.696866 8.001975 8.786314 39 H 7.122275 9.766302 9.780593 5.823205 7.468748 40 H 4.923338 7.382896 7.987149 3.647666 5.617727 41 H 6.563727 4.514625 2.591617 2.244025 3.772190 42 H 8.869040 4.506012 2.593677 5.987568 6.143246 43 H 7.357444 2.554527 4.508833 5.764823 5.471457 44 H 4.162303 2.314367 6.136113 3.360050 2.074275 45 H 3.483369 3.837091 6.773831 2.733678 2.039707 46 H 4.214668 4.653080 5.477025 2.615878 5.172961 47 H 3.469358 4.393829 6.576910 3.938336 5.960453 48 H 4.611420 3.474557 4.883688 3.352902 5.265886 6 7 8 9 10 6 N 0.000000 7 N 2.263723 0.000000 8 N 4.415630 6.412301 0.000000 9 N 9.164161 11.233933 7.634463 0.000000 10 C 1.321538 1.358119 5.706518 9.918265 0.000000 11 C 2.204559 1.320288 5.658043 11.326544 2.085108 12 C 2.428791 3.601969 3.378083 10.060963 3.468257 13 C 3.305009 4.412912 2.977363 10.027402 4.294592 14 C 4.603510 5.899424 2.479610 10.055863 5.724227 15 C 5.738091 6.934050 3.173067 10.363555 6.781984 16 C 4.686608 6.418814 1.304034 8.895296 5.960059 17 C 5.987986 8.017625 2.306492 7.761446 7.304731 18 C 5.204199 7.341462 1.378432 6.864098 6.506857 19 C 8.226181 10.356858 6.488652 1.162745 9.066185 20 C 5.593332 7.834908 2.462655 5.394546 6.807633 21 C 6.495391 8.754590 3.731987 4.832566 7.664846 22 C 7.225159 9.475514 4.877322 3.510000 8.282651 23 C 7.165847 9.366313 5.090859 2.592472 8.127080 24 C 6.353799 8.507525 4.251862 3.512785 7.316966 25 C 5.517452 7.704287 2.870827 4.835615 6.617701 26 C 4.056743 4.393783 4.435133 11.367522 4.687885 27 C 4.439076 4.493920 5.194718 11.540870 4.816759 28 C 5.533370 5.086828 6.544302 12.856771 5.679880 29 C 6.226143 5.563417 7.216688 13.944155 6.361759 30 C 5.960565 5.478387 6.695651 13.811265 6.264218 31 C 4.944592 4.915368 5.369524 12.588817 5.478086 32 H 2.100167 2.150119 6.319171 9.605797 1.081644 33 H 3.233342 2.147387 6.161000 12.276538 3.145215 34 H 3.206516 4.975213 1.942049 8.178929 4.334299 35 H 5.083996 6.146803 3.322960 10.951624 6.147694 36 H 6.854619 8.906306 3.349894 7.715455 8.155216 37 H 6.852636 9.072657 4.071876 5.636192 8.048897 38 H 8.050515 10.283058 5.836169 3.489723 9.075835 39 H 6.626063 8.658805 4.892423 3.495325 7.466792 40 H 5.118369 7.193793 2.523190 5.650671 6.195176 41 H 4.220763 4.536792 4.938813 10.735056 4.603835 42 H 7.176481 6.293570 8.290072 14.946801 7.191974 43 H 6.756061 6.158130 7.454956 14.721779 7.036190 44 H 3.256059 3.965154 4.097958 10.996808 4.117064 45 H 2.505590 4.183662 2.765170 9.240932 3.738045 46 H 5.633499 6.951033 2.992010 9.638212 6.657086 47 H 6.632164 7.925079 3.468056 10.535569 7.739763 48 H 6.093855 6.953577 4.180991 11.328166 6.997150 11 12 13 14 15 11 C 0.000000 12 C 2.526487 0.000000 13 C 3.380790 1.554425 0.000000 14 C 4.800056 2.546280 1.566555 0.000000 15 C 5.893168 3.919601 2.562761 1.534370 0.000000 16 C 5.448413 2.969384 2.523607 1.504069 2.481481 17 C 7.207424 4.787937 4.820317 3.915458 4.674872 18 C 6.663361 4.387994 4.275837 3.671856 4.348122 19 C 10.363419 8.982175 8.942502 8.924275 9.262481 20 C 7.374458 5.370988 5.290812 4.935181 5.478677 21 C 8.360034 6.411000 6.534189 6.147562 6.770410 22 C 9.239027 7.493687 7.602699 7.346129 7.885149 23 C 9.244244 7.690672 7.641224 7.546554 7.933297 24 C 8.360511 6.848146 6.610878 6.601203 6.869685 25 C 7.384527 5.647978 5.354422 5.238894 5.559845 26 C 3.315916 2.517342 1.524928 2.537671 2.999525 27 C 3.720938 3.583590 2.533516 3.623644 3.667227 28 C 4.394402 4.725613 3.809221 4.771714 4.660962 29 C 4.718724 5.085645 4.353141 5.125885 5.099670 30 C 4.399942 4.398150 3.851311 4.424091 4.640590 31 C 3.705064 3.113837 2.564691 3.126758 3.618963 32 H 3.129429 4.454272 5.221583 6.625923 7.631930 33 H 1.081142 2.864389 3.580408 4.879179 5.915466 34 H 4.344757 2.648759 1.923958 2.492209 3.091375 35 H 4.927488 2.742161 2.169540 1.093771 2.155358 36 H 8.127052 5.746253 5.879606 4.951727 5.674037 37 H 8.599909 6.558535 6.822406 6.312833 7.049488 38 H 10.074636 8.353577 8.563828 8.277663 8.865142 39 H 8.611925 7.308335 6.954419 7.077855 7.210968 40 H 6.837372 5.162018 4.638672 4.613788 4.785780 41 H 3.990274 3.820531 2.723187 3.863733 3.820238 42 H 5.552021 6.133640 5.436976 6.176999 6.064085 43 H 5.056062 5.079275 4.700463 5.098508 5.353138 44 H 2.734038 1.091548 2.188639 2.822719 4.232432 45 H 3.304071 1.091517 2.178065 2.726740 4.172995 46 H 6.061694 4.221161 2.782411 2.168444 1.092261 47 H 6.849415 4.714387 3.515373 2.173106 1.093192 48 H 5.880333 4.242612 2.829477 2.174602 1.092730 16 17 18 19 20 16 C 0.000000 17 C 2.433967 0.000000 18 C 2.229597 1.371796 0.000000 19 C 7.741715 6.612686 5.701367 0.000000 20 C 3.596959 2.536003 1.469680 4.231806 0.000000 21 C 4.722944 3.030541 2.503260 3.718672 1.402651 22 C 5.979274 4.407779 3.774779 2.452796 2.424634 23 C 6.328249 5.208125 4.271656 1.429728 2.802081 24 C 5.543954 4.943265 3.764108 2.453877 2.424545 25 C 4.160198 3.762793 2.486291 3.720400 1.402001 26 C 3.865412 6.248475 5.762293 10.310634 6.773324 27 C 4.875096 7.242377 6.562469 10.548872 7.382989 28 C 6.129965 8.534775 7.915276 11.885335 8.763112 29 C 6.579032 8.991288 8.559597 12.933031 9.558407 30 C 5.873154 8.218262 7.969341 12.749371 9.103638 31 C 4.531086 6.856068 6.616108 11.506470 7.774148 32 H 6.739185 7.892137 7.007038 8.846933 7.095109 33 H 5.737093 7.636385 7.222850 11.284565 8.080451 34 H 2.451371 4.203026 3.188315 7.116534 3.797062 35 H 2.118923 4.261224 4.332079 9.806418 5.702916 36 H 3.492975 1.080458 2.214738 6.606868 2.939151 37 H 4.829095 2.744177 2.729584 4.584284 2.162355 38 H 6.867801 5.072538 4.649560 2.673113 3.408419 39 H 6.186233 5.882360 4.633882 2.675489 3.408149 40 H 3.780053 4.031827 2.685337 4.595208 2.151086 41 H 4.892634 7.141357 6.285118 9.786075 6.919112 42 H 7.643564 10.058143 9.636242 13.951380 10.629000 43 H 6.517432 8.776685 8.669441 13.641732 9.878439 44 H 3.392975 5.151392 5.020542 9.902213 6.142463 45 H 2.547948 3.918236 3.536837 8.148092 4.488114 46 H 2.767501 4.802959 4.192328 8.574355 5.087190 47 H 2.691557 4.484004 4.393749 9.426342 5.577439 48 H 3.436178 5.708088 5.404836 10.242966 6.527635 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412068 1.402383 0.000000 24 C 2.788522 2.426031 1.401375 0.000000 25 C 2.414325 2.789105 2.412430 1.386262 0.000000 26 C 8.043761 9.087861 9.048126 7.941547 6.728945 27 C 8.712597 9.623574 9.384633 8.165093 7.077792 28 C 10.095988 11.007525 10.744730 9.503433 8.439941 29 C 10.854810 11.866071 11.729845 10.543143 9.398289 30 C 10.334537 11.445457 11.471807 10.379495 9.146171 31 C 8.979590 10.113994 10.201111 9.160802 7.896273 32 H 7.856847 8.306217 8.049659 7.298537 6.791383 33 H 9.096441 10.058441 10.116612 9.212321 8.157456 34 H 5.123060 6.016016 5.864087 4.748275 3.559383 35 H 6.803848 8.074439 8.405426 7.547719 6.172168 36 H 2.933325 4.253024 5.274753 5.285085 4.288389 37 H 1.085257 2.133626 3.390334 3.873513 3.402696 38 H 2.148116 1.084727 2.157679 3.408017 3.873794 39 H 3.873307 3.408340 2.156946 1.084797 2.148752 40 H 3.395873 3.873287 3.396100 2.143994 1.084204 41 H 8.266238 9.062588 8.692463 7.421398 6.435380 42 H 11.932333 12.932697 12.767787 11.560558 10.437354 43 H 11.062832 12.225984 12.335529 11.289118 10.023121 44 H 7.104849 8.264975 8.582080 7.805785 6.568598 45 H 5.425426 6.530801 6.837235 6.120314 4.927388 46 H 6.445169 7.430909 7.308330 6.148530 4.918888 47 H 6.777423 7.931210 8.083218 7.114799 5.803962 48 H 7.833778 8.936000 8.936059 7.821747 6.539830 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410429 1.386873 0.000000 29 C 2.828338 2.430043 1.386636 0.000000 30 C 2.445454 2.787385 2.383866 1.391337 0.000000 31 C 1.396583 2.381116 2.725073 2.396339 1.385497 32 H 5.663051 5.659485 6.498603 7.269018 7.272567 33 H 3.142710 3.632314 4.047018 4.067711 3.625199 34 H 3.196963 3.610438 4.996042 5.879168 5.637291 35 H 2.762461 4.040949 4.999010 5.054594 4.101335 36 H 7.302248 8.318316 9.605414 10.030959 9.213054 37 H 8.342416 9.152265 10.522393 11.167265 10.522614 38 H 10.065140 10.646230 12.032329 12.861418 12.394756 39 H 8.168001 8.207358 9.492007 10.624309 10.602159 40 H 5.911428 6.144271 7.483699 8.490972 8.330682 41 H 2.146722 1.082756 2.148990 3.406017 3.870064 42 H 3.912279 3.406005 2.147874 1.084160 2.165316 43 H 3.412473 3.871333 3.382033 2.165284 1.084501 44 H 2.732753 3.979150 4.917272 4.973690 4.041839 45 H 3.462067 4.492242 5.717552 6.138232 5.431564 46 H 3.323493 3.655335 4.737604 5.442781 5.225405 47 H 4.009517 4.729298 5.642706 5.963751 5.409854 48 H 2.667159 3.192788 3.930739 4.239235 3.851837 31 32 33 34 35 31 C 0.000000 32 H 6.520260 0.000000 33 H 3.129268 4.160558 0.000000 34 H 4.436984 4.965103 4.924333 0.000000 35 H 2.829734 7.123311 4.806286 3.493025 0.000000 36 H 7.853167 8.691031 8.563013 5.244579 5.204576 37 H 9.144686 8.305753 9.274392 5.649402 6.815738 38 H 11.047451 9.054737 10.899498 7.038411 8.943546 39 H 9.460155 7.362742 9.485134 5.035579 8.086924 40 H 7.139931 6.440431 7.567948 2.777342 5.630043 41 H 3.369202 5.305227 4.174127 3.167936 4.521578 42 H 3.390747 8.057424 4.834936 6.932876 6.062024 43 H 2.135871 8.064541 4.148624 6.558705 4.572815 44 H 2.799386 5.152802 2.701452 3.637428 2.573067 45 H 4.103251 4.585040 3.798342 2.551324 3.016261 46 H 4.249027 7.400583 6.235345 2.668124 3.062456 47 H 4.431105 8.584784 6.843712 3.903087 2.516824 48 H 3.068392 7.892872 5.739090 3.761053 2.475970 36 37 38 39 40 36 H 0.000000 37 H 2.316392 0.000000 38 H 4.715096 2.459052 0.000000 39 H 6.298921 4.958257 4.302913 0.000000 40 H 4.758865 4.298844 4.957987 2.474848 0.000000 41 H 8.218372 8.816831 10.106881 7.362014 5.457479 42 H 11.093825 12.250532 13.933303 11.600524 9.509795 43 H 9.721944 11.167508 13.143969 11.564169 9.249349 44 H 6.043128 7.112406 9.071891 8.322453 6.125978 45 H 4.824239 5.520237 7.347954 6.695400 4.616597 46 H 5.814238 6.882685 8.457495 6.373653 4.036640 47 H 5.374321 6.967042 8.862589 7.531494 5.143756 48 H 6.704188 8.114203 9.926290 8.086829 5.700575 41 42 43 44 45 41 H 0.000000 42 H 4.290885 0.000000 43 H 4.954081 2.524731 0.000000 44 H 4.463470 5.973471 4.521685 0.000000 45 H 4.568162 7.197297 6.080681 1.773292 0.000000 46 H 3.496241 6.398232 6.060296 4.768149 4.402105 47 H 4.898736 6.878241 5.989419 4.921034 4.819263 48 H 3.556827 5.136539 4.548836 4.420060 4.733854 46 47 48 46 H 0.000000 47 H 1.775884 0.000000 48 H 1.773905 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301956 0.0722013 0.0654643 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2711968889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000498 0.000000 0.000065 Rot= 1.000000 0.000002 -0.000005 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3604 3438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1100 307. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 6 cycles NFock= 6 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 -0.000005456 -0.000004533 -0.000000257 2 9 -0.000000039 0.000000260 -0.000001045 3 9 0.000002321 0.000001051 -0.000001131 4 8 0.000003964 0.000001027 -0.000008602 5 7 -0.000006169 0.000001946 -0.000001830 6 7 0.000000017 0.000005656 0.000001908 7 7 0.000000426 0.000002598 0.000005660 8 7 -0.000005409 0.000000272 -0.000003272 9 7 -0.000000694 0.000001173 -0.000001624 10 6 0.000005976 -0.000002693 -0.000001081 11 6 -0.000004621 -0.000006883 0.000002109 12 6 0.000002136 -0.000004247 -0.000001038 13 6 -0.000004425 0.000007645 -0.000004022 14 6 0.000003525 -0.000003427 -0.000002219 15 6 -0.000000758 -0.000001409 0.000000978 16 6 0.000007085 0.000001064 0.000005440 17 6 0.000001888 0.000005212 -0.000004688 18 6 0.000001667 -0.000006538 0.000003799 19 6 0.000000758 -0.000003407 0.000003840 20 6 0.000001211 0.000000003 -0.000003895 21 6 -0.000000406 -0.000002024 -0.000005921 22 6 0.000002811 -0.000001913 -0.000002206 23 6 -0.000000685 0.000000662 -0.000000017 24 6 -0.000001975 0.000000175 0.000002242 25 6 -0.000003667 0.000003404 0.000001379 26 6 0.000001404 -0.000001813 -0.000001898 27 6 0.000001530 0.000000573 -0.000000052 28 6 -0.000003747 0.000003260 0.000002331 29 6 0.000004523 -0.000001209 -0.000001274 30 6 -0.000000833 0.000000841 0.000001601 31 6 -0.000001718 0.000003726 -0.000001195 32 1 -0.000000105 0.000001179 0.000001362 33 1 -0.000001384 0.000000877 0.000000168 34 1 -0.000001207 -0.000005312 0.000012541 35 1 0.000000849 0.000001610 0.000000799 36 1 -0.000000761 0.000000109 -0.000001050 37 1 -0.000000593 -0.000001593 0.000000114 38 1 0.000000292 -0.000001269 -0.000000628 39 1 -0.000000189 0.000000511 0.000000904 40 1 0.000000177 -0.000000265 0.000000107 41 1 -0.000000011 0.000001426 -0.000000153 42 1 0.000000742 0.000000784 0.000000824 43 1 0.000000354 0.000000386 0.000000070 44 1 -0.000000454 0.000000086 -0.000000932 45 1 -0.000000851 0.000001318 0.000002663 46 1 0.000001457 0.000000091 -0.000001021 47 1 0.000000255 -0.000000894 -0.000000898 48 1 0.000000790 0.000000505 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012541 RMS 0.000002918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013674 RMS 0.000001759 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.10D-08 DEPred=-1.21D-08 R= 9.17D-01 Trust test= 9.17D-01 RLast= 1.31D-03 DXMaxT set to 5.39D-02 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00232 0.00293 0.00327 0.00693 0.00772 Eigenvalues --- 0.00951 0.01122 0.01340 0.01585 0.01619 Eigenvalues --- 0.01791 0.01864 0.02013 0.02055 0.02067 Eigenvalues --- 0.02129 0.02137 0.02168 0.02173 0.02174 Eigenvalues --- 0.02177 0.02202 0.02205 0.02208 0.02228 Eigenvalues --- 0.02232 0.02247 0.02254 0.02257 0.02262 Eigenvalues --- 0.02361 0.02443 0.02500 0.02533 0.03079 Eigenvalues --- 0.04413 0.04597 0.05065 0.05174 0.05420 Eigenvalues --- 0.05572 0.05622 0.05631 0.05955 0.06434 Eigenvalues --- 0.07070 0.08043 0.08300 0.09637 0.12714 Eigenvalues --- 0.14934 0.15727 0.15876 0.15964 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16018 0.16046 0.16133 0.16572 0.18118 Eigenvalues --- 0.18842 0.19481 0.20451 0.21711 0.22047 Eigenvalues --- 0.22295 0.22792 0.22910 0.23349 0.23594 Eigenvalues --- 0.23866 0.24516 0.24747 0.24841 0.24949 Eigenvalues --- 0.24997 0.25055 0.25156 0.25551 0.25866 Eigenvalues --- 0.27282 0.27580 0.29030 0.30020 0.30129 Eigenvalues --- 0.31275 0.32707 0.33484 0.34435 0.34528 Eigenvalues --- 0.34549 0.34659 0.34722 0.34800 0.35325 Eigenvalues --- 0.35414 0.35434 0.35454 0.35485 0.35489 Eigenvalues --- 0.35666 0.35834 0.35857 0.35952 0.36136 Eigenvalues --- 0.38475 0.39161 0.40998 0.41600 0.42335 Eigenvalues --- 0.42896 0.43623 0.45387 0.45884 0.46228 Eigenvalues --- 0.46626 0.46780 0.46926 0.47505 0.47700 Eigenvalues --- 0.47822 0.48003 0.49482 0.50574 0.51934 Eigenvalues --- 0.53315 0.54036 0.55584 0.57142 0.59043 Eigenvalues --- 0.63059 0.63862 1.26047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.58724295D-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: 1.56679 -0.56679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025098 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 3.28660 0.00000 0.00002 0.00000 0.00003 3.28663 R2 3.24204 -0.00000 0.00000 -0.00001 -0.00001 3.24204 R3 2.56226 -0.00000 -0.00001 0.00000 -0.00000 2.56226 R4 2.53668 0.00000 0.00002 -0.00000 0.00001 2.53670 R5 2.64889 0.00001 0.00002 0.00000 0.00002 2.64891 R6 1.84429 0.00001 -0.00002 0.00002 0.00000 1.84430 R7 2.55138 0.00000 0.00001 0.00000 0.00002 2.55140 R8 2.54592 -0.00001 -0.00001 -0.00000 -0.00002 2.54590 R9 2.72902 -0.00000 0.00001 -0.00000 0.00001 2.72903 R10 2.49734 0.00000 -0.00000 0.00000 -0.00000 2.49734 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49498 0.00001 0.00001 0.00000 0.00001 2.49499 R13 2.46427 -0.00001 -0.00001 -0.00000 -0.00002 2.46425 R14 2.60486 -0.00000 0.00000 0.00000 0.00001 2.60486 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04306 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93744 -0.00000 -0.00003 0.00001 -0.00002 2.93742 R19 2.06273 0.00000 0.00000 -0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96036 -0.00000 -0.00001 0.00000 -0.00001 2.96035 R22 2.88170 0.00000 -0.00002 0.00002 -0.00000 2.88169 R23 2.89954 -0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84228 0.00000 -0.00001 0.00001 -0.00000 2.84228 R25 2.06693 0.00000 0.00000 -0.00000 0.00000 2.06693 R26 2.06407 0.00000 -0.00000 0.00000 -0.00000 2.06407 R27 2.06583 0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 -0.00000 0.00000 -0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00001 -0.00000 2.77729 R32 2.70179 0.00000 0.00000 0.00000 0.00001 2.70180 R33 2.65063 -0.00000 -0.00000 -0.00000 -0.00001 2.65062 R34 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.65012 -0.00000 -0.00001 -0.00000 -0.00001 2.65011 R38 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 -0.00000 -0.00000 -0.00000 2.04997 R42 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63916 0.00000 -0.00001 0.00001 0.00001 2.63917 R45 2.62081 -0.00000 -0.00001 0.00000 -0.00001 2.62080 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62036 -0.00000 0.00000 -0.00001 -0.00001 2.62036 R48 2.62925 0.00000 -0.00000 0.00000 0.00000 2.62925 R49 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 A1 1.56343 -0.00000 -0.00001 -0.00001 -0.00001 1.56342 A2 1.86151 0.00000 0.00002 -0.00002 -0.00001 1.86150 A3 1.91341 -0.00000 0.00000 -0.00001 -0.00001 1.91341 A4 2.10654 0.00000 -0.00000 0.00001 0.00001 2.10655 A5 2.26269 -0.00000 -0.00000 -0.00001 -0.00001 2.26268 A6 1.78603 0.00000 -0.00000 0.00001 0.00001 1.78603 A7 1.78435 0.00000 -0.00000 0.00001 0.00000 1.78435 A8 1.96192 0.00000 0.00001 0.00000 0.00001 1.96192 A9 2.01219 -0.00000 0.00000 -0.00001 -0.00001 2.01219 A10 2.12079 0.00000 0.00000 0.00001 0.00001 2.12080 A11 2.15017 0.00000 -0.00001 0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00001 -0.00000 0.00001 2.14604 A14 2.20833 -0.00000 -0.00001 0.00000 -0.00001 2.20832 A15 1.96924 0.00000 0.00000 0.00001 0.00001 1.96926 A16 1.90214 -0.00000 -0.00003 0.00001 -0.00003 1.90211 A17 1.85483 -0.00000 0.00001 -0.00001 -0.00000 1.85483 A18 1.92671 -0.00000 0.00000 -0.00001 -0.00001 1.92670 A19 1.91226 0.00000 0.00001 0.00001 0.00002 1.91228 A20 1.89615 -0.00000 0.00001 -0.00001 0.00000 1.89616 A21 1.91989 0.00000 0.00001 -0.00001 -0.00000 1.91989 A22 1.92571 -0.00000 -0.00000 -0.00003 -0.00004 1.92567 A23 1.86987 0.00000 -0.00001 0.00001 -0.00000 1.86987 A24 1.90842 -0.00000 -0.00000 -0.00000 -0.00000 1.90842 A25 1.91402 -0.00000 0.00001 0.00002 0.00003 1.91404 A26 1.92570 0.00000 -0.00000 0.00002 0.00002 1.92572 A27 1.94547 0.00000 0.00001 0.00000 0.00001 1.94549 A28 1.92903 0.00000 -0.00000 0.00000 0.00000 1.92903 A29 1.88419 -0.00000 0.00001 -0.00001 -0.00000 1.88419 A30 1.91125 -0.00000 -0.00001 -0.00000 -0.00001 1.91125 A31 1.90309 0.00000 -0.00001 0.00001 0.00000 1.90310 A32 1.88961 -0.00000 0.00000 -0.00001 -0.00001 1.88960 A33 1.92254 0.00000 0.00001 -0.00000 0.00001 1.92255 A34 1.92801 0.00000 -0.00001 0.00001 -0.00001 1.92800 A35 1.93056 -0.00000 0.00000 -0.00001 -0.00000 1.93056 A36 1.89717 -0.00000 -0.00001 0.00001 0.00000 1.89718 A37 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 -0.00000 0.00000 -0.00000 1.89002 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98144 A40 2.13967 -0.00000 -0.00003 0.00000 -0.00003 2.13964 A41 2.16181 -0.00000 0.00003 -0.00001 0.00003 2.16183 A42 1.92829 0.00000 0.00001 0.00001 0.00002 1.92831 A43 2.10729 -0.00000 -0.00000 -0.00001 -0.00001 2.10728 A44 2.24728 -0.00000 -0.00001 0.00000 -0.00000 2.24728 A45 1.98961 -0.00000 -0.00001 -0.00001 -0.00001 1.98960 A46 2.08836 -0.00000 -0.00000 -0.00001 -0.00001 2.08835 A47 2.20509 0.00000 0.00001 0.00001 0.00002 2.20511 A48 2.11623 0.00000 0.00001 -0.00000 0.00001 2.11624 A49 2.09316 0.00000 -0.00000 0.00001 0.00000 2.09316 A50 2.07379 -0.00000 -0.00001 -0.00001 -0.00001 2.07378 A51 2.10922 0.00000 0.00000 0.00000 0.00001 2.10922 A52 2.09756 -0.00000 0.00001 0.00000 0.00001 2.09757 A53 2.07624 -0.00000 -0.00001 -0.00001 -0.00002 2.07622 A54 2.09143 0.00000 0.00000 0.00000 0.00001 2.09143 A55 2.10071 0.00000 -0.00000 0.00000 -0.00000 2.10071 A56 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A57 2.09450 0.00000 0.00000 0.00000 0.00001 2.09451 A58 2.09727 0.00000 0.00000 0.00001 0.00001 2.09727 A59 2.09141 -0.00000 -0.00000 -0.00001 -0.00001 2.09140 A60 2.09189 0.00000 -0.00000 0.00001 0.00001 2.09190 A61 2.09120 -0.00000 -0.00000 -0.00000 -0.00000 2.09119 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10858 0.00000 0.00001 0.00000 0.00001 2.10858 A64 2.08153 -0.00000 -0.00001 0.00000 -0.00001 2.08153 A65 2.09305 -0.00000 0.00000 -0.00001 -0.00000 2.09305 A66 2.09896 -0.00000 0.00001 -0.00001 0.00000 2.09896 A67 2.14172 0.00000 -0.00002 0.00002 -0.00000 2.14172 A68 2.04240 -0.00000 0.00000 -0.00001 -0.00000 2.04240 A69 2.09527 0.00000 -0.00001 0.00000 -0.00000 2.09527 A70 2.08552 -0.00000 0.00002 -0.00001 0.00001 2.08554 A71 2.10239 -0.00000 -0.00001 0.00000 -0.00001 2.10237 A72 2.07147 0.00000 -0.00001 0.00000 -0.00001 2.07146 A73 2.07603 -0.00000 -0.00000 -0.00000 -0.00001 2.07603 A74 2.13568 0.00000 0.00001 0.00000 0.00001 2.13570 A75 2.06324 -0.00000 -0.00001 0.00000 -0.00001 2.06323 A76 2.09896 0.00000 0.00001 -0.00000 0.00001 2.09897 A77 2.12099 0.00000 -0.00000 0.00000 0.00000 2.12099 A78 2.08225 0.00000 0.00000 0.00000 0.00000 2.08226 A79 2.12045 -0.00000 0.00000 -0.00000 0.00000 2.12045 A80 2.08048 -0.00000 -0.00001 0.00000 -0.00000 2.08047 A81 2.08406 0.00000 -0.00000 0.00001 0.00001 2.08406 A82 2.05160 -0.00000 0.00000 -0.00001 -0.00000 2.05160 A83 2.14752 -0.00000 -0.00000 0.00000 -0.00000 2.14752 A84 3.14025 0.00000 0.00000 0.00002 0.00002 3.14026 A85 3.14358 -0.00000 0.00010 -0.00015 -0.00005 3.14352 D1 0.00019 0.00000 -0.00003 0.00005 0.00001 0.00021 D2 3.11728 0.00000 -0.00001 -0.00004 -0.00005 3.11724 D3 0.00707 -0.00000 0.00003 -0.00005 -0.00002 0.00705 D4 -3.10988 -0.00000 -0.00001 -0.00003 -0.00004 -3.10992 D5 1.23891 -0.00000 -0.00002 -0.00003 -0.00005 1.23886 D6 -0.86805 0.00000 -0.00002 -0.00000 -0.00002 -0.86807 D7 -2.96484 -0.00000 -0.00002 -0.00001 -0.00002 -2.96487 D8 0.00277 -0.00000 0.00001 -0.00004 -0.00004 0.00273 D9 3.11206 -0.00000 -0.00004 -0.00005 -0.00008 3.11198 D10 -0.00420 -0.00000 0.00000 -0.00002 -0.00001 -0.00421 D11 -3.13733 0.00000 0.00001 0.00002 0.00004 -3.13730 D12 -3.10972 0.00000 0.00005 -0.00001 0.00004 -3.10968 D13 0.04034 0.00000 0.00006 0.00002 0.00008 0.04042 D14 -1.58119 -0.00000 0.00008 0.00001 0.00010 -1.58110 D15 2.55525 0.00000 0.00011 0.00001 0.00012 2.55537 D16 0.51480 0.00000 0.00010 0.00003 0.00013 0.51493 D17 1.52088 -0.00000 0.00003 0.00001 0.00004 1.52093 D18 -0.62586 0.00000 0.00005 0.00001 0.00007 -0.62579 D19 -2.66631 0.00000 0.00005 0.00002 0.00008 -2.66623 D20 -0.00055 0.00000 -0.00002 0.00009 0.00008 -0.00048 D21 3.13353 -0.00000 -0.00000 -0.00001 -0.00001 3.13352 D22 -0.00185 -0.00000 0.00002 -0.00010 -0.00008 -0.00193 D23 -3.13579 0.00000 0.00000 0.00000 0.00001 -3.13578 D24 0.00354 0.00000 -0.00001 0.00007 0.00005 0.00360 D25 3.13630 0.00000 -0.00002 0.00003 0.00001 3.13631 D26 -0.00746 -0.00000 0.00003 -0.00003 -0.00000 -0.00746 D27 -3.12419 0.00000 -0.00000 0.00006 0.00006 -3.12413 D28 0.01323 -0.00000 -0.00000 -0.00001 -0.00001 0.01322 D29 3.13932 0.00000 -0.00001 0.00001 0.00001 3.13932 D30 0.90063 0.00000 0.00013 -0.00008 0.00005 0.90069 D31 3.01797 -0.00000 0.00013 -0.00013 0.00000 3.01797 D32 -1.15159 0.00000 0.00013 -0.00009 0.00004 -1.15155 D33 3.03364 0.00000 0.00009 -0.00007 0.00002 3.03366 D34 -1.13222 -0.00000 0.00009 -0.00012 -0.00003 -1.13224 D35 0.98141 -0.00000 0.00009 -0.00008 0.00001 0.98142 D36 -1.16204 0.00000 0.00012 -0.00008 0.00003 -1.16201 D37 0.95529 -0.00000 0.00011 -0.00013 -0.00002 0.95527 D38 3.06891 0.00000 0.00012 -0.00010 0.00002 3.06893 D39 -1.04695 0.00000 0.00003 -0.00000 0.00002 -1.04693 D40 1.08288 -0.00000 0.00003 -0.00000 0.00003 1.08290 D41 -3.13665 -0.00000 0.00003 -0.00002 0.00002 -3.13663 D42 3.12243 0.00000 0.00002 0.00003 0.00005 3.12248 D43 -1.03093 0.00000 0.00002 0.00003 0.00006 -1.03087 D44 1.03273 -0.00000 0.00003 0.00002 0.00005 1.03278 D45 1.01591 0.00000 0.00002 -0.00001 0.00001 1.01592 D46 -3.13745 0.00000 0.00002 -0.00000 0.00001 -3.13743 D47 -1.07379 -0.00000 0.00002 -0.00002 0.00000 -1.07378 D48 -0.01761 -0.00000 0.00001 -0.00003 -0.00002 -0.01763 D49 3.14032 0.00000 0.00001 -0.00002 -0.00000 3.14032 D50 2.06561 -0.00000 0.00002 -0.00003 -0.00001 2.06559 D51 -1.05964 0.00000 0.00002 -0.00001 0.00000 -1.05964 D52 -2.11441 0.00000 0.00002 -0.00001 0.00001 -2.11440 D53 1.04352 0.00000 0.00002 0.00001 0.00003 1.04355 D54 1.00401 -0.00000 0.00008 -0.00005 0.00003 1.00404 D55 3.10015 0.00000 0.00008 -0.00004 0.00003 3.10018 D56 -1.09064 0.00000 0.00007 -0.00004 0.00003 -1.09061 D57 -1.13606 -0.00000 0.00008 -0.00006 0.00002 -1.13603 D58 0.96008 -0.00000 0.00008 -0.00005 0.00003 0.96011 D59 3.05249 -0.00000 0.00007 -0.00005 0.00002 3.05251 D60 3.08248 -0.00000 0.00009 -0.00005 0.00004 3.08252 D61 -1.10456 0.00000 0.00008 -0.00004 0.00004 -1.10452 D62 0.98784 0.00000 0.00007 -0.00004 0.00003 0.98787 D63 2.35762 0.00000 -0.00010 0.00009 -0.00001 2.35760 D64 -0.81103 -0.00000 -0.00007 -0.00001 -0.00008 -0.81111 D65 -1.77575 0.00000 -0.00009 0.00010 0.00000 -1.77575 D66 1.33879 0.00000 -0.00006 -0.00000 -0.00007 1.33872 D67 0.29727 0.00000 -0.00011 0.00010 -0.00000 0.29726 D68 -2.87138 0.00000 -0.00008 0.00001 -0.00007 -2.87145 D69 -0.01281 0.00000 -0.00002 0.00004 0.00002 -0.01279 D70 -3.13768 0.00000 -0.00002 0.00002 0.00000 -3.13767 D71 3.10161 0.00000 0.00002 0.00002 0.00004 3.10165 D72 -0.02325 -0.00000 0.00003 -0.00000 0.00002 -0.02323 D73 2.86561 0.00000 0.00025 0.00017 0.00042 2.86603 D74 -0.27848 0.00000 0.00025 0.00017 0.00042 -0.27807 D75 -0.29357 0.00000 0.00025 0.00019 0.00044 -0.29313 D76 2.84552 0.00000 0.00025 0.00019 0.00044 2.84596 D77 3.12752 0.00000 0.00001 0.00001 0.00002 3.12754 D78 -0.03442 0.00000 0.00003 0.00001 0.00004 -0.03438 D79 -0.01160 0.00000 0.00002 0.00001 0.00002 -0.01158 D80 3.10965 0.00000 0.00003 0.00001 0.00004 3.10969 D81 -3.13065 -0.00000 -0.00001 -0.00001 -0.00002 -3.13067 D82 0.00341 -0.00000 -0.00001 -0.00001 -0.00002 0.00339 D83 0.00850 -0.00000 -0.00001 -0.00001 -0.00002 0.00849 D84 -3.14063 -0.00000 -0.00001 -0.00001 -0.00002 -3.14064 D85 0.00638 -0.00000 -0.00001 -0.00000 -0.00001 0.00637 D86 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D87 -3.11512 -0.00000 -0.00002 -0.00001 -0.00003 -3.11515 D88 0.01661 -0.00000 -0.00001 -0.00000 -0.00002 0.01659 D89 3.14053 -0.00000 -0.00001 0.00000 -0.00000 3.14052 D90 0.00208 -0.00000 -0.00001 -0.00000 -0.00001 0.00207 D91 0.00874 -0.00000 -0.00001 0.00000 -0.00001 0.00873 D92 -3.12970 -0.00000 -0.00001 -0.00000 -0.00001 -3.12972 D93 3.13961 0.00000 0.00001 -0.00001 0.00001 3.13962 D94 0.00101 -0.00000 0.00001 -0.00001 0.00000 0.00101 D95 -0.00513 0.00000 0.00001 -0.00000 0.00001 -0.00512 D96 3.13945 -0.00000 0.00001 -0.00000 0.00000 3.13945 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 -3.13424 -0.00000 -0.00000 0.00000 -0.00000 -3.13424 D99 3.13835 0.00000 0.00000 0.00001 0.00001 3.13836 D100 0.00435 0.00000 -0.00000 0.00001 0.00001 0.00435 D101 -3.12674 0.00000 -0.00002 0.00002 0.00001 -3.12673 D102 0.01136 0.00000 -0.00001 0.00001 0.00000 0.01136 D103 -0.00058 -0.00000 -0.00002 0.00000 -0.00001 -0.00059 D104 3.13752 -0.00000 -0.00001 -0.00000 -0.00002 3.13750 D105 -0.01277 -0.00000 0.00000 -0.00001 -0.00001 -0.01278 D106 3.12644 -0.00000 0.00003 -0.00002 0.00000 3.12644 D107 -3.13852 0.00000 0.00000 0.00001 0.00001 -3.13851 D108 0.00069 0.00000 0.00003 -0.00001 0.00002 0.00071 D109 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D111 0.00384 0.00000 -0.00000 0.00000 0.00000 0.00384 D112 -3.13796 0.00000 -0.00001 0.00001 0.00000 -3.13796 D113 -3.14150 0.00000 0.00001 -0.00000 0.00001 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00001 -0.00077 D115 0.00031 0.00000 0.00001 -0.00000 0.00001 0.00032 D116 3.14102 0.00000 0.00001 -0.00000 0.00001 3.14103 D117 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 -0.00001 0.00000 -0.00001 -3.14085 D119 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00163 D121 3.13895 -0.00000 0.00001 -0.00001 -0.00001 3.13895 D122 -0.00030 -0.00000 -0.00002 0.00000 -0.00001 -0.00031 D123 -0.00358 -0.00000 0.00001 -0.00001 -0.00000 -0.00358 D124 3.14036 -0.00000 -0.00001 0.00001 -0.00001 3.14035 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001543 0.000006 NO RMS Displacement 0.000251 0.000004 NO Predicted change in Energy=-3.635463D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962121 7.976633 6.689544 2 9 0 -2.018797 10.803824 2.789737 3 9 0 2.369975 9.382605 -0.061211 4 8 0 1.086360 8.435867 4.455848 5 7 0 1.114004 11.200431 5.100182 6 7 0 2.096175 10.928945 5.985911 7 7 0 2.723391 12.599481 4.592956 8 7 0 -0.483854 7.381121 6.490504 9 7 0 3.759082 4.203183 11.984422 10 6 0 3.034800 11.792551 5.640035 11 6 0 1.506826 12.193703 4.279126 12 6 0 -0.113148 10.439100 5.103838 13 6 0 -0.055346 9.197427 4.170504 14 6 0 -1.348398 8.336288 4.371843 15 6 0 -1.354474 7.108650 3.451431 16 6 0 -1.467941 7.891175 5.803557 17 6 0 -2.180823 7.281170 8.049409 18 6 0 -0.860283 7.035538 7.770721 19 6 0 2.978499 4.687642 11.271706 20 6 0 0.126824 6.442267 8.683739 21 6 0 -0.105958 6.378706 10.065475 22 6 0 0.822917 5.802782 10.916538 23 6 0 2.016566 5.281732 10.396565 24 6 0 2.264592 5.348638 9.018939 25 6 0 1.326440 5.923933 8.175949 26 6 0 0.058470 9.651226 2.719120 27 6 0 1.176219 9.303435 1.959005 28 6 0 1.283501 9.733351 0.644824 29 6 0 0.309806 10.510754 0.036289 30 6 0 -0.809837 10.865539 0.782177 31 6 0 -0.914515 10.434845 2.094866 32 1 0 3.976934 11.845482 6.168749 33 1 0 0.881867 12.585092 3.488486 34 1 0 0.932641 8.015468 5.323103 35 1 0 -2.212016 8.964232 4.134811 36 1 0 -2.730881 7.073288 8.955836 37 1 0 -1.013607 6.799759 10.485797 38 1 0 0.636226 5.760752 11.984251 39 1 0 3.188878 4.947315 8.617171 40 1 0 1.514196 5.970111 7.109125 41 1 0 1.957045 8.699966 2.404530 42 1 0 0.428910 10.828441 -0.993415 43 1 0 -1.603726 11.471284 0.359146 44 1 0 -0.937856 11.093506 4.815588 45 1 0 -0.268861 10.114824 6.134378 46 1 0 -0.466427 6.498788 3.631637 47 1 0 -2.242309 6.497769 3.634858 48 1 0 -1.359328 7.414395 2.402358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908296 0.000000 3 F 8.716691 5.423015 0.000000 4 O 4.646557 4.245604 4.790386 0.000000 5 N 5.434495 3.912786 5.614439 2.838793 0.000000 6 N 5.898950 5.211927 6.247705 3.094553 1.350141 7 N 7.621775 5.381853 5.668726 4.475975 2.191974 8 N 2.556571 5.269405 7.421271 2.778109 4.367296 9 N 9.351430 12.708053 13.185345 9.040934 10.166154 10 C 7.185106 5.885629 6.225274 4.057837 2.081227 11 C 6.600400 4.071863 5.242692 3.785414 1.347232 12 C 4.085934 3.019866 5.827505 2.423150 1.444139 13 C 4.035498 2.888282 4.880972 1.401745 2.498740 14 C 2.846961 3.006864 5.879885 2.438241 3.846714 15 C 3.717969 3.812279 5.601879 2.954324 5.055139 16 C 1.739209 4.227302 7.165854 2.938957 4.255860 17 C 1.715613 6.332416 9.534566 4.992143 5.908843 18 C 2.544076 6.352349 8.791044 4.091299 5.326906 19 C 8.191742 11.589843 12.282019 8.005330 9.164086 20 C 3.984053 7.639774 9.494813 4.771815 6.037925 21 C 4.701909 8.727944 10.849121 6.092738 7.027907 22 C 6.076151 9.956438 11.649871 6.981622 7.940361 23 C 6.766964 10.229442 11.238644 6.790137 7.993578 24 C 6.296901 9.322524 9.936455 5.633917 7.136105 25 C 4.981438 8.000952 8.994564 4.495175 6.111210 26 C 5.262365 2.376659 3.625666 2.355818 3.030452 27 C 6.423726 3.626211 2.347892 2.644801 3.670076 28 C 7.592759 4.080653 1.342362 4.030661 4.693747 29 C 7.835373 3.617977 2.350856 4.943753 5.173529 30 C 6.919183 2.344289 3.608545 4.795282 4.739038 31 C 5.598800 1.355887 4.067401 3.684244 3.705798 32 H 7.961765 6.960716 6.889157 4.786953 3.123187 33 H 6.801537 3.474912 5.007068 4.265404 2.137461 34 H 4.127691 4.785798 5.738104 0.975959 3.197901 35 H 2.839837 2.287063 6.227060 3.355819 4.122491 36 H 2.450629 7.241874 10.614086 6.056224 6.832461 37 H 4.426429 8.733401 11.373614 6.591433 7.273066 38 H 6.774375 10.817616 12.697120 8.002232 8.786853 39 H 7.122309 9.766144 9.780425 5.822988 7.468318 40 H 4.923372 7.382679 7.986939 3.647311 5.617139 41 H 6.563745 4.514635 2.591599 2.244047 3.772212 42 H 8.869033 4.506008 2.593681 5.987580 6.143260 43 H 7.357429 2.554517 4.508833 5.764832 5.471457 44 H 4.162242 2.314395 6.136130 3.360046 2.074260 45 H 3.483349 3.837138 6.773841 2.733676 2.039710 46 H 4.214654 4.653170 5.477108 2.615865 5.172991 47 H 3.469333 4.393893 6.576958 3.938310 5.960456 48 H 4.611400 3.474650 4.883720 3.352852 5.265898 6 7 8 9 10 6 N 0.000000 7 N 2.263717 0.000000 8 N 4.415679 6.412363 0.000000 9 N 9.164239 11.234067 7.634457 0.000000 10 C 1.321537 1.358119 5.706569 9.918384 0.000000 11 C 2.204554 1.320294 5.658087 11.326635 2.085114 12 C 2.428808 3.601972 3.378092 10.060978 3.468272 13 C 3.304981 4.412915 2.977413 10.027446 4.294553 14 C 4.603495 5.899422 2.479618 10.055858 5.724201 15 C 5.738050 6.934067 3.173041 10.363501 6.781934 16 C 4.686601 6.418798 1.304024 8.895289 5.960046 17 C 5.988072 8.017657 2.306486 7.761496 7.304818 18 C 5.204308 7.341552 1.378434 6.864114 6.506971 19 C 8.226299 10.357026 6.488653 1.162745 9.066345 20 C 5.593470 7.835047 2.462652 5.394562 6.807790 21 C 6.495915 8.755098 3.732032 4.832576 7.665416 22 C 7.225636 9.476002 4.877353 3.510009 8.283190 23 C 7.165977 9.366479 5.090858 2.592475 8.127246 24 C 6.353539 8.507324 4.251815 3.512785 7.316709 25 C 5.517146 7.704041 2.870764 4.835618 6.617403 26 C 4.056690 4.393777 4.435181 11.367565 4.687809 27 C 4.438984 4.493925 5.194769 11.540917 4.816638 28 C 5.533271 5.086819 6.544349 12.856817 5.679743 29 C 6.226074 5.563397 7.216744 13.944205 6.361648 30 C 5.960518 5.478348 6.695703 13.811311 6.264133 31 C 4.944555 4.915330 5.369575 12.588863 5.478018 32 H 2.100172 2.150119 6.319230 9.605949 1.081646 33 H 3.233342 2.147388 6.161057 12.276633 3.145220 34 H 3.206474 4.975247 1.942081 8.178965 4.334267 35 H 5.084012 6.146802 3.322962 10.951621 6.147695 36 H 6.854708 8.906325 3.349888 7.715534 8.155308 37 H 6.853458 9.073451 4.071975 5.636191 8.049781 38 H 8.051196 10.283760 5.836217 3.489735 9.076609 39 H 6.625513 8.658328 4.892349 3.495318 7.466213 40 H 5.117651 7.193179 2.523063 5.650670 6.194455 41 H 4.220663 4.536818 4.938880 10.735117 4.603708 42 H 7.176410 6.293549 8.290127 14.946851 7.191858 43 H 6.756026 6.158078 7.455005 14.721823 7.036116 44 H 3.256084 3.965131 4.097959 10.996817 4.117083 45 H 2.505640 4.183668 2.765172 9.240933 3.738090 46 H 5.633456 6.951082 2.991979 9.638141 6.657040 47 H 6.632135 7.925088 3.468024 10.535514 7.739724 48 H 6.093801 6.953591 4.180969 11.328105 6.997082 11 12 13 14 15 11 C 0.000000 12 C 2.526480 0.000000 13 C 3.380806 1.554415 0.000000 14 C 4.800058 2.546268 1.566551 0.000000 15 C 5.893207 3.919597 2.562770 1.534370 0.000000 16 C 5.448383 2.969342 2.523605 1.504068 2.481475 17 C 7.207411 4.787922 4.820332 3.915443 4.674828 18 C 6.663416 4.388020 4.275892 3.671863 4.348084 19 C 10.363540 8.982213 8.942564 8.924280 9.262432 20 C 7.374554 5.371030 5.290878 4.935185 5.478628 21 C 8.360449 6.411295 6.534404 6.147620 6.770317 22 C 9.239418 7.493940 7.602890 7.346175 7.885058 23 C 9.244362 7.690714 7.641290 7.546559 7.933248 24 C 8.360321 6.847954 6.610796 6.601155 6.869675 25 C 7.384293 5.647744 5.354314 5.238839 5.559849 26 C 3.315954 2.517355 1.524927 2.537682 2.999563 27 C 3.721010 3.583599 2.533519 3.623651 3.667263 28 C 4.394469 4.725623 3.809218 4.771723 4.661009 29 C 4.718776 5.085674 4.353148 5.125912 5.099738 30 C 4.399955 4.398179 3.851313 4.424123 4.640663 31 C 3.705060 3.113860 2.564693 3.126791 3.619033 32 H 3.129435 4.454292 5.221538 6.625894 7.631861 33 H 1.081144 2.864384 3.580473 4.879214 5.915573 34 H 4.344793 2.648725 1.923962 2.492180 3.091338 35 H 4.927484 2.742170 2.169534 1.093771 2.155358 36 H 8.127019 5.746226 5.879614 4.951709 5.673995 37 H 8.600580 6.559048 6.822756 6.312958 7.049390 38 H 10.075205 8.353956 8.564091 8.277733 8.865029 39 H 8.611508 7.307981 6.954228 7.077769 7.210984 40 H 6.836816 5.161521 4.638376 4.613670 4.785841 41 H 3.990365 3.820544 2.723206 3.863747 3.820268 42 H 5.552074 6.133670 5.436981 6.177025 6.064153 43 H 5.056053 5.079304 4.700463 5.098542 5.353216 44 H 2.733989 1.091549 2.188623 2.822712 4.232443 45 H 3.304053 1.091519 2.178074 2.726741 4.172989 46 H 6.061768 4.221167 2.782449 2.168452 1.092261 47 H 6.849435 4.714374 3.515378 2.173103 1.093194 48 H 5.880381 4.242617 2.829472 2.174598 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433959 0.000000 18 C 2.229596 1.371797 0.000000 19 C 7.741712 6.612730 5.701382 0.000000 20 C 3.596952 2.536015 1.469678 4.231823 0.000000 21 C 4.722977 3.030517 2.503265 3.718677 1.402648 22 C 5.979297 4.407779 3.774786 2.452798 2.424639 23 C 6.328246 5.208163 4.271668 1.429731 2.802094 24 C 5.543914 4.943317 3.764110 2.453882 2.424548 25 C 4.160150 3.762845 2.486289 3.720407 1.401998 26 C 3.865418 6.248486 5.762343 10.310696 6.773387 27 C 4.875104 7.242397 6.562526 10.548942 7.383060 28 C 6.129973 8.534788 7.915328 11.885404 8.763178 29 C 6.579055 8.991304 8.559654 12.933103 9.558477 30 C 5.873176 8.218270 7.969392 12.749436 9.103700 31 C 4.531106 6.856077 6.616159 11.506533 7.774209 32 H 6.739182 7.892262 7.007178 8.847130 7.095298 33 H 5.737073 7.636339 7.222893 11.284684 8.080535 34 H 2.451342 4.203046 3.188365 7.116589 3.797128 35 H 2.118918 4.261191 4.332077 9.806424 5.702915 36 H 3.492967 1.080458 2.214737 6.606935 2.939168 37 H 4.829180 2.744109 2.729603 4.584277 2.162358 38 H 6.867838 5.072516 4.649565 2.673111 3.408420 39 H 6.186170 5.882425 4.633881 2.675490 3.408149 40 H 3.779966 4.031895 2.685330 4.595214 2.151079 41 H 4.892654 7.141400 6.285195 9.786160 6.919204 42 H 7.643586 10.058156 9.636297 13.951452 10.629068 43 H 6.517456 8.776687 8.669487 13.641795 9.878496 44 H 3.392934 5.151357 5.020552 9.902242 6.142489 45 H 2.547911 3.918232 3.536863 8.148116 4.488150 46 H 2.767492 4.802914 4.192284 8.574289 5.087129 47 H 2.691557 4.483944 4.393695 9.426285 5.577372 48 H 3.436171 5.708046 5.404803 10.242913 6.527590 21 22 23 24 25 21 C 0.000000 22 C 1.385209 0.000000 23 C 2.412069 1.402377 0.000000 24 C 2.788509 2.426016 1.401372 0.000000 25 C 2.414310 2.789093 2.412433 1.386264 0.000000 26 C 8.043964 9.088044 9.048191 7.941471 6.728850 27 C 8.712800 9.623762 9.384705 8.165026 7.077711 28 C 10.096183 11.007707 10.744800 9.503371 8.439866 29 C 10.855011 11.866259 11.729919 10.543085 9.398219 30 C 10.334735 11.445639 11.471874 10.379430 9.146092 31 C 8.979791 10.114177 10.201177 9.160732 7.896187 32 H 7.857488 8.306837 8.049862 7.298266 6.791075 33 H 9.096803 10.058785 10.116727 9.212172 8.157266 34 H 5.123258 6.016189 5.864147 4.748187 3.559258 35 H 6.803912 8.074491 8.405431 7.547665 6.172105 36 H 2.933252 4.253001 5.274810 5.285183 4.288484 37 H 1.085257 2.133616 3.390326 3.873501 3.402688 38 H 2.148116 1.084726 2.157671 3.408003 3.873782 39 H 3.873293 3.408325 2.156940 1.084795 2.148752 40 H 3.395858 3.873274 3.396100 2.143994 1.084203 41 H 8.266457 9.062792 8.692553 7.421347 6.435316 42 H 11.932530 12.932883 12.767860 11.560502 10.437288 43 H 11.063024 12.226162 12.335592 11.289052 10.023042 44 H 7.105119 8.265209 8.582111 7.805598 6.568375 45 H 5.425739 6.531059 6.837264 6.120098 4.927124 46 H 6.445048 7.430788 7.308264 6.148523 4.918902 47 H 6.777242 7.931045 8.083158 7.114843 5.804030 48 H 7.833706 8.935924 8.936008 7.821719 6.539814 26 27 28 29 30 26 C 0.000000 27 C 1.395742 0.000000 28 C 2.410425 1.386870 0.000000 29 C 2.828346 2.430047 1.386633 0.000000 30 C 2.445458 2.787384 2.383857 1.391338 0.000000 31 C 1.396586 2.381116 2.725066 2.396344 1.385499 32 H 5.662955 5.659325 6.498417 7.268865 7.272456 33 H 3.142845 3.632523 4.047239 4.067898 3.625304 34 H 3.196968 3.610450 4.996050 5.879182 5.637299 35 H 2.762470 4.040955 4.999018 5.054621 4.101369 36 H 7.302250 8.318331 9.605421 10.030966 9.213049 37 H 8.342749 9.152590 10.522709 11.167592 10.522943 38 H 10.065398 10.646490 12.032585 12.861682 12.395015 39 H 8.167817 8.207177 9.491834 10.624145 10.601992 40 H 5.911167 6.144023 7.483474 8.490761 8.330464 41 H 2.146731 1.082755 2.148979 3.406012 3.870061 42 H 3.912286 3.406009 2.147877 1.084159 2.165316 43 H 3.412475 3.871332 3.382026 2.165285 1.084501 44 H 2.732767 3.979162 4.917287 4.973727 4.041876 45 H 3.462088 4.492254 5.717564 6.138266 5.431600 46 H 3.323562 3.655411 4.737689 5.442880 5.225501 47 H 4.009544 4.729331 5.642750 5.963811 5.409915 48 H 2.667189 3.192809 3.930779 4.239308 3.851924 31 32 33 34 35 31 C 0.000000 32 H 6.520176 0.000000 33 H 3.129333 4.160562 0.000000 34 H 4.436991 4.965062 4.924415 0.000000 35 H 2.829767 7.123314 4.806295 3.493001 0.000000 36 H 7.853162 8.691172 8.562935 5.244602 5.204534 37 H 9.145020 8.306727 9.274980 5.649711 6.815875 38 H 11.047709 9.055624 10.899999 7.038643 8.943628 39 H 9.459983 7.362099 9.484796 5.035380 8.086831 40 H 7.139698 6.439671 7.567486 2.776971 5.629917 41 H 3.369207 5.305051 4.174347 3.167967 4.521590 42 H 3.390750 8.057260 4.835123 6.932890 6.062051 43 H 2.135870 8.064446 4.148675 6.558711 4.572851 44 H 2.799412 5.152832 2.701374 3.637396 2.573081 45 H 4.103284 4.585099 3.798308 2.551287 3.016286 46 H 4.249117 7.400509 6.235502 2.668102 3.062463 47 H 4.431160 8.584732 6.843785 3.903062 2.516805 48 H 3.068473 7.892776 5.739227 3.761005 2.475977 36 37 38 39 40 36 H 0.000000 37 H 2.316167 0.000000 38 H 4.715025 2.459034 0.000000 39 H 6.299047 4.958244 4.302898 0.000000 40 H 4.758994 4.298838 4.957974 2.474848 0.000000 41 H 8.218415 8.817167 10.107156 7.361842 5.457238 42 H 11.093829 12.250854 13.933566 11.600363 9.509594 43 H 9.721930 11.167831 13.144224 11.564005 9.249139 44 H 6.043074 7.112895 9.072251 8.322117 6.125525 45 H 4.824221 5.520792 7.348342 6.695025 4.616066 46 H 5.814198 6.882550 8.457346 6.373686 4.036743 47 H 5.374266 6.966798 8.862365 7.531610 5.143957 48 H 6.704147 8.114140 9.926199 8.086814 5.700592 41 42 43 44 45 41 H 0.000000 42 H 4.290878 0.000000 43 H 4.954078 2.524732 0.000000 44 H 4.463484 5.973510 4.521722 0.000000 45 H 4.568178 7.197330 6.080720 1.773297 0.000000 46 H 3.496312 6.398330 6.060393 4.768168 4.402097 47 H 4.898771 6.878302 5.989484 4.921028 4.819251 48 H 3.556828 5.136612 4.548933 4.420087 4.733857 46 47 48 46 H 0.000000 47 H 1.775885 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301977 0.0722006 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2667754125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000327 -0.000036 0.000087 Rot= 1.000000 0.000003 -0.000004 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2413 2233. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 6 cycles NFock= 6 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 0.000000593 -0.000004450 -0.000000870 2 9 -0.000000496 -0.000000492 0.000000959 3 9 -0.000001854 0.000002206 0.000001712 4 8 0.000002751 0.000004074 -0.000008633 5 7 -0.000001156 -0.000003282 0.000004426 6 7 -0.000000836 -0.000003845 -0.000003364 7 7 0.000000228 -0.000004230 -0.000002637 8 7 0.000000187 -0.000000303 -0.000001038 9 7 -0.000001174 -0.000000817 -0.000000680 10 6 -0.000003380 0.000006809 0.000004658 11 6 0.000000425 0.000004189 0.000001115 12 6 0.000003006 0.000005229 -0.000000081 13 6 0.000002110 -0.000004189 -0.000000562 14 6 0.000002375 -0.000000819 -0.000002572 15 6 -0.000002090 -0.000000953 0.000000770 16 6 -0.000005598 0.000001179 0.000001975 17 6 0.000001265 0.000002764 -0.000001975 18 6 0.000000404 -0.000004437 0.000002149 19 6 0.000000579 0.000000966 0.000000882 20 6 0.000000703 0.000000007 -0.000003761 21 6 -0.000000182 -0.000001850 -0.000000466 22 6 -0.000001929 0.000000162 -0.000001256 23 6 0.000001452 -0.000002112 0.000000054 24 6 -0.000001566 0.000000205 0.000000097 25 6 -0.000000940 0.000001598 0.000000260 26 6 0.000000491 0.000001616 -0.000001346 27 6 0.000000114 0.000000813 0.000001240 28 6 0.000003614 0.000000924 -0.000003805 29 6 0.000001601 -0.000000239 0.000001428 30 6 -0.000001072 0.000000963 0.000002161 31 6 0.000000195 0.000001962 -0.000003057 32 1 -0.000000986 0.000000344 0.000001085 33 1 -0.000000966 -0.000000212 0.000000548 34 1 -0.000000064 -0.000004805 0.000010379 35 1 0.000000169 0.000001552 0.000000283 36 1 -0.000001206 -0.000000030 -0.000000951 37 1 -0.000000398 -0.000001303 -0.000000033 38 1 -0.000000429 -0.000001141 -0.000000155 39 1 0.000000407 0.000000202 -0.000000043 40 1 0.000001054 -0.000000662 0.000000238 41 1 -0.000000161 0.000000710 0.000001295 42 1 0.000001254 0.000000815 0.000000243 43 1 0.000000452 0.000000298 0.000000023 44 1 -0.000001504 -0.000000649 0.000000352 45 1 -0.000001324 0.000000100 0.000000667 46 1 0.000001727 0.000000715 -0.000000401 47 1 0.000001416 -0.000000222 -0.000001180 48 1 0.000000741 0.000000638 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010379 RMS 0.000002252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011355 RMS 0.000001204 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.84D-09 DEPred=-3.64D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.52D-04 DXMaxT set to 5.39D-02 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00297 0.00325 0.00463 0.00769 Eigenvalues --- 0.00952 0.01121 0.01328 0.01597 0.01613 Eigenvalues --- 0.01791 0.01869 0.02027 0.02056 0.02067 Eigenvalues --- 0.02129 0.02137 0.02173 0.02174 0.02174 Eigenvalues --- 0.02178 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02234 0.02248 0.02258 0.02260 0.02336 Eigenvalues --- 0.02355 0.02484 0.02503 0.02979 0.03291 Eigenvalues --- 0.04518 0.04607 0.05111 0.05220 0.05464 Eigenvalues --- 0.05587 0.05621 0.05812 0.06021 0.06452 Eigenvalues --- 0.07041 0.08289 0.08315 0.09672 0.12717 Eigenvalues --- 0.15110 0.15749 0.15905 0.15972 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16018 0.16077 0.16299 0.16521 0.18278 Eigenvalues --- 0.19087 0.19598 0.20532 0.22040 0.22276 Eigenvalues --- 0.22391 0.22893 0.23316 0.23466 0.23765 Eigenvalues --- 0.23892 0.24309 0.24679 0.24898 0.24943 Eigenvalues --- 0.25012 0.25058 0.25175 0.25699 0.25849 Eigenvalues --- 0.27322 0.27707 0.29060 0.30073 0.30214 Eigenvalues --- 0.31371 0.32574 0.33475 0.34459 0.34531 Eigenvalues --- 0.34550 0.34647 0.34715 0.34801 0.35325 Eigenvalues --- 0.35414 0.35448 0.35454 0.35486 0.35491 Eigenvalues --- 0.35668 0.35829 0.35876 0.35951 0.36109 Eigenvalues --- 0.38347 0.39459 0.40996 0.41597 0.42345 Eigenvalues --- 0.42893 0.43701 0.45387 0.45933 0.46284 Eigenvalues --- 0.46636 0.46781 0.46907 0.47540 0.47691 Eigenvalues --- 0.47910 0.48040 0.49611 0.50731 0.52128 Eigenvalues --- 0.53151 0.53998 0.54853 0.57758 0.59721 Eigenvalues --- 0.62918 0.63899 1.26032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.39816963D-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: 1.68831 -0.68831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021252 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 3.28663 -0.00000 0.00002 -0.00001 0.00001 3.28664 R2 3.24204 -0.00000 -0.00000 -0.00000 -0.00001 3.24203 R3 2.56226 0.00000 -0.00000 0.00000 -0.00000 2.56225 R4 2.53670 -0.00000 0.00001 -0.00001 0.00000 2.53670 R5 2.64891 0.00000 0.00001 0.00000 0.00002 2.64893 R6 1.84430 0.00001 0.00000 0.00001 0.00001 1.84431 R7 2.55140 -0.00000 0.00001 -0.00001 0.00000 2.55140 R8 2.54590 0.00000 -0.00001 0.00001 -0.00001 2.54589 R9 2.72903 -0.00000 0.00000 -0.00001 -0.00000 2.72903 R10 2.49734 0.00000 -0.00000 0.00000 -0.00000 2.49734 R11 2.56647 -0.00000 -0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00001 -0.00001 0.00000 2.49500 R13 2.46425 0.00000 -0.00001 0.00000 -0.00001 2.46424 R14 2.60486 -0.00000 0.00000 0.00000 0.00001 2.60487 R15 2.19727 -0.00000 -0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R18 2.93742 0.00000 -0.00001 0.00001 -0.00001 2.93741 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 -0.00000 0.00000 2.06267 R21 2.96035 0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88169 0.00000 -0.00000 -0.00000 -0.00000 2.88169 R23 2.89954 -0.00000 -0.00000 -0.00000 -0.00000 2.89953 R24 2.84228 0.00000 -0.00000 0.00000 0.00000 2.84228 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06407 0.00000 -0.00000 0.00000 0.00000 2.06407 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 -0.00000 0.00000 -0.00000 2.04177 R31 2.77729 -0.00000 -0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 0.00000 2.70180 R33 2.65062 0.00000 -0.00000 0.00000 -0.00000 2.65062 R34 2.64939 -0.00000 -0.00000 0.00000 -0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 -0.00001 0.00000 -0.00000 2.65011 R38 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04997 0.00000 -0.00000 0.00000 -0.00000 2.04997 R42 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 -0.00000 0.00000 2.63917 R45 2.62080 0.00000 -0.00000 0.00000 -0.00000 2.62080 R46 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04611 R47 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 -0.00000 -0.00001 0.00000 -0.00001 1.56341 A2 1.86150 0.00000 -0.00001 0.00000 -0.00000 1.86150 A3 1.91341 0.00000 -0.00000 0.00001 0.00000 1.91341 A4 2.10655 0.00000 0.00001 -0.00000 0.00000 2.10655 A5 2.26268 -0.00000 -0.00000 -0.00000 -0.00001 2.26267 A6 1.78603 -0.00000 0.00000 -0.00001 -0.00001 1.78603 A7 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A8 1.96192 0.00000 0.00000 0.00000 0.00001 1.96193 A9 2.01219 0.00000 -0.00000 0.00001 0.00000 2.01219 A10 2.12080 -0.00000 0.00001 -0.00001 -0.00000 2.12080 A11 2.15017 -0.00000 -0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 -0.00000 0.00000 -0.00000 0.00000 1.92880 A13 2.14604 -0.00000 0.00000 -0.00000 0.00000 2.14604 A14 2.20832 0.00000 -0.00001 0.00000 -0.00000 2.20832 A15 1.96926 -0.00000 0.00001 -0.00001 0.00000 1.96926 A16 1.90211 0.00000 -0.00002 0.00001 -0.00001 1.90210 A17 1.85483 0.00000 -0.00000 0.00001 0.00001 1.85484 A18 1.92670 -0.00000 -0.00001 -0.00000 -0.00001 1.92669 A19 1.91228 0.00000 0.00002 0.00000 0.00002 1.91230 A20 1.89616 -0.00000 0.00000 -0.00001 -0.00000 1.89615 A21 1.91989 0.00000 -0.00000 0.00001 0.00001 1.91990 A22 1.92567 0.00000 -0.00003 0.00002 -0.00001 1.92567 A23 1.86987 0.00000 -0.00000 0.00000 0.00000 1.86987 A24 1.90842 -0.00000 -0.00000 -0.00000 -0.00000 1.90841 A25 1.91404 -0.00000 0.00002 -0.00002 -0.00001 1.91404 A26 1.92572 0.00000 0.00001 -0.00001 0.00000 1.92572 A27 1.94549 -0.00000 0.00001 -0.00001 0.00000 1.94549 A28 1.92903 0.00000 0.00000 0.00000 0.00000 1.92904 A29 1.88419 -0.00000 -0.00000 0.00000 -0.00000 1.88419 A30 1.91125 -0.00000 -0.00000 0.00000 -0.00000 1.91125 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A32 1.88960 -0.00000 -0.00000 -0.00000 -0.00001 1.88960 A33 1.92255 -0.00000 0.00001 -0.00001 0.00000 1.92255 A34 1.92800 0.00000 -0.00000 0.00001 0.00000 1.92801 A35 1.93056 -0.00000 -0.00000 -0.00000 -0.00001 1.93055 A36 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 0.00000 -0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A39 1.98144 0.00000 0.00000 -0.00000 0.00000 1.98144 A40 2.13964 0.00000 -0.00002 0.00001 -0.00001 2.13962 A41 2.16183 -0.00000 0.00002 -0.00001 0.00001 2.16184 A42 1.92831 0.00000 0.00001 0.00000 0.00001 1.92832 A43 2.10728 -0.00000 -0.00001 -0.00001 -0.00001 2.10727 A44 2.24728 0.00000 -0.00000 0.00000 0.00000 2.24728 A45 1.98960 -0.00000 -0.00001 -0.00000 -0.00001 1.98959 A46 2.08835 -0.00000 -0.00000 -0.00000 -0.00000 2.08835 A47 2.20511 0.00000 0.00001 0.00000 0.00002 2.20513 A48 2.11624 -0.00000 0.00001 -0.00000 0.00000 2.11625 A49 2.09316 0.00000 0.00000 0.00000 0.00001 2.09317 A50 2.07378 -0.00000 -0.00001 -0.00000 -0.00001 2.07377 A51 2.10922 0.00000 0.00001 0.00000 0.00001 2.10923 A52 2.09757 0.00000 0.00001 0.00000 0.00001 2.09758 A53 2.07622 -0.00000 -0.00001 -0.00000 -0.00002 2.07620 A54 2.09143 0.00000 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Maximum Force 0.000011 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001349 0.000006 NO RMS Displacement 0.000213 0.000004 NO Predicted change in Energy=-2.020016D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962161 7.976622 6.689545 2 9 0 -2.018750 10.803877 2.789802 3 9 0 2.369925 9.382556 -0.061245 4 8 0 1.086344 8.435777 4.455829 5 7 0 1.114075 11.200378 5.100138 6 7 0 2.096308 10.928845 5.985787 7 7 0 2.723475 12.599368 4.592788 8 7 0 -0.483887 7.381127 6.490528 9 7 0 3.759112 4.203266 11.984444 10 6 0 3.034904 11.792473 5.639890 11 6 0 1.506868 12.193638 4.279058 12 6 0 -0.113085 10.439063 5.103843 13 6 0 -0.055339 9.197395 4.170506 14 6 0 -1.348420 8.336306 4.371864 15 6 0 -1.354565 7.108673 3.451450 16 6 0 -1.467960 7.891190 5.803579 17 6 0 -2.180855 7.281208 8.049427 18 6 0 -0.860320 7.035538 7.770745 19 6 0 2.978527 4.687737 11.271739 20 6 0 0.126792 6.442278 8.683762 21 6 0 -0.106156 6.378354 10.065453 22 6 0 0.822736 5.802459 10.916515 23 6 0 2.016574 5.281794 10.396595 24 6 0 2.264761 5.349053 9.019017 25 6 0 1.326592 5.924319 8.176025 26 6 0 0.058471 9.651202 2.719127 27 6 0 1.176197 9.303387 1.958989 28 6 0 1.283472 9.733326 0.644816 29 6 0 0.309798 10.510775 0.036308 30 6 0 -0.809821 10.865587 0.782221 31 6 0 -0.914495 10.434872 2.094903 32 1 0 3.977076 11.845380 6.168540 33 1 0 0.881867 12.585045 3.488458 34 1 0 0.932633 8.015407 5.323106 35 1 0 -2.212018 8.964289 4.134854 36 1 0 -2.730916 7.073377 8.955864 37 1 0 -1.013961 6.799086 10.485757 38 1 0 0.635907 5.760148 11.984193 39 1 0 3.189191 4.948029 8.617284 40 1 0 1.514484 5.970761 7.109238 41 1 0 1.957011 8.699883 2.404488 42 1 0 0.428898 10.828475 -0.993391 43 1 0 -1.603695 11.471368 0.359215 44 1 0 -0.937789 11.093484 4.815609 45 1 0 -0.268778 10.114803 6.134392 46 1 0 -0.466531 6.498783 3.631624 47 1 0 -2.242416 6.497821 3.634899 48 1 0 -1.359440 7.414428 2.402381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908299 0.000000 3 F 8.716706 5.423015 0.000000 4 O 4.646580 4.245603 4.790399 0.000000 5 N 5.434567 3.912729 5.614402 2.838824 0.000000 6 N 5.899068 5.211875 6.247597 3.094541 1.350144 7 N 7.621852 5.381751 5.668589 4.475985 2.191973 8 N 2.556572 5.269382 7.421299 2.778113 4.367304 9 N 9.351453 12.707997 13.185352 9.040901 10.166095 10 C 7.185213 5.885553 6.225177 4.057868 2.081224 11 C 6.600446 4.071768 5.242640 3.785446 1.347228 12 C 4.085988 3.019840 5.827494 2.423161 1.444138 13 C 4.035524 2.888271 4.880974 1.401753 2.498736 14 C 2.846959 3.006853 5.879897 2.438241 3.846709 15 C 3.717924 3.812276 5.601910 2.954322 5.055136 16 C 1.739215 4.227288 7.165870 2.938958 4.255873 17 C 1.715610 6.332388 9.534583 4.992151 5.908871 18 C 2.544084 6.352332 8.791077 4.091312 5.326938 19 C 8.191766 11.589788 12.282029 8.005298 9.164024 20 C 3.984061 7.639743 9.494842 4.771813 6.037931 21 C 4.701912 8.728022 10.849249 6.092859 7.028175 22 C 6.076158 9.956490 11.649983 6.981714 7.940570 23 C 6.766986 10.229395 11.238661 6.790113 7.993535 24 C 6.296925 9.322376 9.936365 5.633757 7.135804 25 C 4.981462 8.000800 8.994474 4.494997 6.110896 26 C 5.262382 2.376657 3.625666 2.355826 3.030422 27 C 6.423743 3.626210 2.347893 2.644812 3.670048 28 C 7.592771 4.080651 1.342365 4.030672 4.693701 29 C 7.835382 3.617979 2.350855 4.943764 5.173469 30 C 6.919188 2.344290 3.608546 4.795290 4.738973 31 C 5.598809 1.355886 4.067402 3.684251 3.705742 32 H 7.961893 6.960641 6.889024 4.786972 3.123185 33 H 6.801549 3.474803 5.007060 4.265447 2.137459 34 H 4.127720 4.785797 5.738130 0.975965 3.197918 35 H 2.839832 2.287051 6.227070 3.355822 4.122470 36 H 2.450617 7.241832 10.614101 6.056230 6.832475 37 H 4.426431 8.733594 11.373840 6.591667 7.273569 38 H 6.774373 10.817727 12.697292 8.002384 8.787204 39 H 7.122337 9.765918 9.780239 5.822720 7.467817 40 H 4.923410 7.382431 7.986736 3.646943 5.616557 41 H 6.563770 4.514635 2.591597 2.244062 3.772207 42 H 8.869040 4.506011 2.593678 5.987590 6.143197 43 H 7.357429 2.554519 4.508834 5.764839 5.471385 44 H 4.162277 2.314355 6.136118 3.360053 2.074253 45 H 3.483436 3.837123 6.773837 2.733690 2.039715 46 H 4.214625 4.653159 5.477126 2.615852 5.172992 47 H 3.469258 4.393898 6.576995 3.938305 5.960453 48 H 4.611351 3.474644 4.883763 3.352859 5.265889 6 7 8 9 10 6 N 0.000000 7 N 2.263720 0.000000 8 N 4.415708 6.412381 0.000000 9 N 9.164181 11.234040 7.634459 0.000000 10 C 1.321537 1.358119 5.706615 9.918363 0.000000 11 C 2.204556 1.320295 5.658088 11.326589 2.085112 12 C 2.428812 3.601967 3.378071 10.060902 3.468270 13 C 3.304958 4.412885 2.977412 10.027412 4.294545 14 C 4.603494 5.899393 2.479621 10.055858 5.724204 15 C 5.738040 6.934032 3.173059 10.363545 6.781939 16 C 4.686636 6.418807 1.304018 8.895289 5.960083 17 C 5.988154 8.017707 2.306480 7.761527 7.304897 18 C 5.204379 7.341608 1.378437 6.864123 6.507054 19 C 8.226240 10.356994 6.488655 1.162745 9.066321 20 C 5.593510 7.835087 2.462650 5.394573 6.807853 21 C 6.496268 8.755449 3.732067 4.832580 7.665805 22 C 7.225919 9.476302 4.877378 3.510014 8.283522 23 C 7.165945 9.366470 5.090861 2.592476 8.127249 24 C 6.353183 8.506996 4.251782 3.512787 7.316371 25 C 5.516782 7.703710 2.870719 4.835621 6.617065 26 C 4.056627 4.393693 4.435184 11.367536 4.687755 27 C 4.438898 4.493825 5.194787 11.540903 4.816573 28 C 5.533167 5.086678 6.544368 12.856809 5.679645 29 C 6.225969 5.563234 7.216757 13.944188 6.361531 30 C 5.960426 5.478193 6.695704 13.811280 6.264022 31 C 4.944483 4.915211 5.369571 12.588826 5.477934 32 H 2.100172 2.150117 6.319289 9.605944 1.081646 33 H 3.233344 2.147387 6.161044 12.276585 3.145218 34 H 3.206463 4.975257 1.942090 8.178926 4.334296 35 H 5.084005 6.146755 3.322956 10.951612 6.147678 36 H 6.854786 8.906368 3.349885 7.715588 8.155381 37 H 6.854080 9.074072 4.072052 5.636185 8.050444 38 H 8.051650 10.284246 5.836254 3.489741 9.077131 39 H 6.624902 8.657739 4.892296 3.495318 7.465594 40 H 5.116958 7.192539 2.522979 5.650666 6.193787 41 H 4.220589 4.536751 4.938909 10.735115 4.603671 42 H 7.176298 6.293373 8.290141 14.946837 7.191729 43 H 6.755936 6.157916 7.455001 14.721785 7.035996 44 H 3.256097 3.965122 4.097923 10.996735 4.117076 45 H 2.505669 4.183681 2.765156 9.240848 3.738104 46 H 5.633443 6.951052 2.992017 9.638209 6.657052 47 H 6.632132 7.925056 3.468035 10.535569 7.739731 48 H 6.093777 6.953538 4.180987 11.328154 6.997071 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380791 1.554411 0.000000 14 C 4.800030 2.546259 1.566549 0.000000 15 C 5.893183 3.919589 2.562770 1.534368 0.000000 16 C 5.448378 2.969339 2.523607 1.504069 2.481472 17 C 7.207423 4.787921 4.820334 3.915438 4.674818 18 C 6.663441 4.388019 4.275902 3.671870 4.348095 19 C 10.363489 8.982135 8.942531 8.924281 9.262480 20 C 7.374563 5.371002 5.290872 4.935186 5.478649 21 C 8.360726 6.411473 6.534522 6.147662 6.770297 22 C 9.239646 7.494065 7.602976 7.346207 7.885051 23 C 9.244330 7.690649 7.641265 7.546563 7.933291 24 C 8.360021 6.847696 6.610647 6.601121 6.869759 25 C 7.383984 5.647467 5.354152 5.238799 5.559938 26 C 3.315904 2.517346 1.524925 2.537683 2.999571 27 C 3.720969 3.583590 2.533520 3.623659 3.667283 28 C 4.394400 4.725607 3.809217 4.771730 4.661034 29 C 4.718679 5.085655 4.353147 5.125919 5.099764 30 C 4.399844 4.398157 3.851309 4.424125 4.640682 31 C 3.704967 3.113839 2.564688 3.126791 3.619044 32 H 3.129433 4.454292 5.221526 6.625900 7.631865 33 H 1.081144 2.864373 3.580463 4.879176 5.915543 34 H 4.344813 2.648719 1.923973 2.492196 3.091365 35 H 4.927434 2.742156 2.169533 1.093772 2.155360 36 H 8.127017 5.746212 5.879610 4.951701 5.673990 37 H 8.601098 6.559421 6.822993 6.313049 7.049349 38 H 10.075588 8.354187 8.564239 8.277783 8.864999 39 H 8.610997 7.307582 6.953986 7.077707 7.211099 40 H 6.836240 5.161039 4.638066 4.613593 4.785990 41 H 3.990359 3.820545 2.723214 3.863759 3.820290 42 H 5.551973 6.133650 5.436980 6.177033 6.064180 43 H 5.055931 5.079278 4.700458 5.098542 5.353232 44 H 2.733966 1.091550 2.188613 2.822686 4.232416 45 H 3.304049 1.091520 2.178082 2.726754 4.173001 46 H 6.061753 4.221157 2.782442 2.168451 1.092261 47 H 6.849409 4.714366 3.515378 2.173103 1.093194 48 H 5.880348 4.242608 2.829473 2.174591 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229599 1.371798 0.000000 19 C 7.741714 6.612760 5.701392 0.000000 20 C 3.596949 2.536025 1.469677 4.231834 0.000000 21 C 4.723003 3.030492 2.503266 3.718680 1.402648 22 C 5.979315 4.407771 3.774789 2.452799 2.424642 23 C 6.328248 5.208191 4.271677 1.429732 2.802104 24 C 5.543890 4.943362 3.764113 2.453886 2.424551 25 C 4.160121 3.762892 2.486291 3.720412 1.401998 26 C 3.865421 6.248484 5.762354 10.310669 6.773385 27 C 4.875114 7.242406 6.562549 10.548930 7.383073 28 C 6.129982 8.534795 7.915350 11.885397 8.763194 29 C 6.579062 8.991303 8.559670 12.933089 9.558484 30 C 5.873177 8.218260 7.969397 12.749407 9.103695 31 C 4.531105 6.856065 6.616161 11.506497 7.774198 32 H 6.739231 7.892370 7.007285 8.847123 7.095389 33 H 5.737050 7.636320 7.222895 11.284631 8.080526 34 H 2.451353 4.203056 3.188378 7.116551 3.797120 35 H 2.118916 4.261175 4.332074 9.806415 5.702906 36 H 3.492961 1.080458 2.214739 6.606988 2.939188 37 H 4.829244 2.744045 2.729616 4.584269 2.162363 38 H 6.867866 5.072489 4.649565 2.673111 3.408422 39 H 6.186130 5.882481 4.633882 2.675493 3.408150 40 H 3.779917 4.031967 2.685337 4.595213 2.151079 41 H 4.892671 7.141422 6.285230 9.786161 6.919232 42 H 7.643593 10.058155 9.636313 13.951440 10.629078 43 H 6.517453 8.776669 8.669485 13.641759 9.878483 44 H 3.392912 5.151334 5.020533 9.902158 6.142448 45 H 2.547927 3.918247 3.536870 8.148028 4.488119 46 H 2.767499 4.802925 4.192314 8.574361 5.087173 47 H 2.691548 4.483921 4.393694 9.426344 5.577387 48 H 3.436164 5.708030 5.404813 10.242964 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385208 0.000000 23 C 2.412070 1.402376 0.000000 24 C 2.788501 2.426008 1.401371 0.000000 25 C 2.414302 2.789087 2.412435 1.386264 0.000000 26 C 8.044075 9.088130 9.048172 7.941336 6.728709 27 C 8.712922 9.623862 9.384702 8.164908 7.077588 28 C 10.096302 11.007807 10.744802 9.503264 8.439758 29 C 10.855122 11.866349 11.729913 10.542974 9.398108 30 C 10.334834 11.445716 11.471853 10.379307 9.145967 31 C 8.979889 10.114250 10.201150 9.160599 7.896050 32 H 7.857932 8.307227 8.049886 7.297911 6.790731 33 H 9.097036 10.058976 10.116688 9.211897 8.156981 34 H 5.123366 6.016265 5.864116 4.748028 3.559073 35 H 6.803948 8.074517 8.405424 7.547617 6.172053 36 H 2.933191 4.252978 5.274858 5.285269 4.288573 37 H 1.085256 2.133606 3.390319 3.873492 3.402685 38 H 2.148115 1.084726 2.157668 3.407996 3.873776 39 H 3.873285 3.408317 2.156937 1.084795 2.148750 40 H 3.395852 3.873267 3.396098 2.143990 1.084202 41 H 8.266592 9.062906 8.692563 7.421238 6.435202 42 H 11.932640 12.932974 12.767857 11.560397 10.437183 43 H 11.063113 12.226230 12.335565 11.288927 10.022917 44 H 7.105275 8.265316 8.582039 7.805348 6.568111 45 H 5.425932 6.531188 6.837191 6.119825 4.926827 46 H 6.445039 7.430795 7.308331 6.148646 4.919033 47 H 6.777160 7.930991 8.083207 7.114987 5.804183 48 H 7.833699 8.935929 8.936054 7.821795 6.539890 26 27 28 29 30 26 C 0.000000 27 C 1.395742 0.000000 28 C 2.410423 1.386869 0.000000 29 C 2.828347 2.430048 1.386632 0.000000 30 C 2.445458 2.787385 2.383856 1.391339 0.000000 31 C 1.396587 2.381118 2.725065 2.396345 1.385498 32 H 5.662891 5.659238 6.498292 7.268725 7.272331 33 H 3.142815 3.632518 4.047207 4.067825 3.625198 34 H 3.196982 3.610471 4.996072 5.879202 5.637314 35 H 2.762473 4.040962 4.999024 5.054627 4.101371 36 H 7.302243 8.318337 9.605424 10.030958 9.213029 37 H 8.342974 9.152818 10.522931 11.167809 10.523151 38 H 10.065544 10.646651 12.032745 12.861833 12.395152 39 H 8.167589 8.206960 9.491632 10.623944 10.601783 40 H 5.910897 6.143770 7.483250 8.490544 8.330238 41 H 2.146732 1.082754 2.148978 3.406011 3.870062 42 H 3.912285 3.406009 2.147876 1.084158 2.165318 43 H 3.412475 3.871333 3.382025 2.165287 1.084501 44 H 2.732754 3.979153 4.917270 4.973705 4.041847 45 H 3.462089 4.492254 5.717557 6.138255 5.431587 46 H 3.323557 3.655416 4.737700 5.442891 5.225507 47 H 4.009556 4.729354 5.642781 5.963846 5.409943 48 H 2.667201 3.192838 3.930816 4.239342 3.851947 31 32 33 34 35 31 C 0.000000 32 H 6.520085 0.000000 33 H 3.129241 4.160560 0.000000 34 H 4.437002 4.965087 4.924439 0.000000 35 H 2.829767 7.123303 4.806228 3.493014 0.000000 36 H 7.853141 8.691280 8.562897 5.244610 5.204511 37 H 9.145231 8.307460 9.275434 5.649923 6.815967 38 H 11.047843 9.056228 10.900331 7.038772 8.943674 39 H 9.459764 7.361424 9.484335 5.035124 8.086754 40 H 7.139453 6.438977 7.566968 2.776580 5.629830 41 H 3.369209 5.304988 4.174375 3.167995 4.521602 42 H 3.390751 8.057104 4.835048 6.932910 6.062057 43 H 2.135869 8.064313 4.148549 6.558723 4.572850 44 H 2.799384 5.152831 2.701338 3.637387 2.573044 45 H 4.103275 4.585121 3.798295 2.551282 3.016292 46 H 4.249115 7.400520 6.235484 2.668131 3.062464 47 H 4.431178 8.584742 6.843748 3.903081 2.516813 48 H 3.068485 7.892762 5.739190 3.761039 2.475969 36 37 38 39 40 36 H 0.000000 37 H 2.315975 0.000000 38 H 4.714959 2.459017 0.000000 39 H 6.299160 4.958235 4.302892 0.000000 40 H 4.759119 4.298841 4.957967 2.474839 0.000000 41 H 8.218437 8.817404 10.107329 7.361624 5.456979 42 H 11.093821 12.251068 13.933717 11.600170 9.509390 43 H 9.721900 11.168028 13.144351 11.563798 9.248921 44 H 6.043036 7.113244 9.072463 8.321737 6.125085 45 H 4.824220 5.521200 7.348581 6.694614 4.615565 46 H 5.814218 6.882514 8.457326 6.373849 4.036958 47 H 5.374250 6.966643 8.862257 7.531824 5.144232 48 H 6.704133 8.114121 9.926186 8.086915 5.700713 41 42 43 44 45 41 H 0.000000 42 H 4.290876 0.000000 43 H 4.954079 2.524736 0.000000 44 H 4.463484 5.973487 4.521689 0.000000 45 H 4.568186 7.197318 6.080703 1.773297 0.000000 46 H 3.496321 6.398343 6.060397 4.768143 4.402109 47 H 4.898793 6.878340 5.989512 4.921001 4.819261 48 H 3.556859 5.136647 4.548951 4.420058 4.733866 46 47 48 46 H 0.000000 47 H 1.775888 0.000000 48 H 1.773903 1.771699 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301994 0.0722012 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2705562153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000169 -0.000061 0.000087 Rot= 1.000000 0.000003 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2245 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3249 379. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 5 cycles NFock= 5 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 0.000004295 -0.000000285 -0.000000227 2 9 -0.000001315 0.000000094 0.000000428 3 9 -0.000003198 0.000002542 0.000002792 4 8 -0.000000664 0.000005387 -0.000005264 5 7 0.000000669 -0.000008551 0.000003406 6 7 -0.000007171 0.000006301 0.000003324 7 7 -0.000006100 0.000004048 0.000006551 8 7 0.000003816 -0.000000538 0.000001612 9 7 -0.000000006 0.000000373 0.000000320 10 6 0.000005185 -0.000004690 -0.000006033 11 6 0.000003855 0.000003904 -0.000003281 12 6 0.000002311 0.000007476 0.000000870 13 6 0.000004354 -0.000009131 0.000001585 14 6 0.000001484 -0.000001004 -0.000001454 15 6 -0.000001914 -0.000000603 -0.000000447 16 6 -0.000010657 0.000000191 -0.000000947 17 6 -0.000000185 -0.000002574 -0.000001055 18 6 0.000000136 0.000000072 0.000000490 19 6 -0.000001995 -0.000001181 -0.000001476 20 6 0.000000448 -0.000000142 -0.000002582 21 6 -0.000000002 -0.000001805 0.000002039 22 6 -0.000003152 0.000000954 -0.000000641 23 6 0.000002811 -0.000001172 0.000000079 24 6 -0.000000598 0.000000032 -0.000000047 25 6 -0.000000279 0.000000312 -0.000000402 26 6 0.000000579 0.000001923 -0.000001432 27 6 -0.000000552 0.000000866 0.000001347 28 6 0.000006255 -0.000000142 -0.000005332 29 6 -0.000000191 0.000000426 0.000002471 30 6 -0.000000838 0.000000964 0.000001711 31 6 0.000001266 0.000000473 -0.000003309 32 1 -0.000001114 0.000000443 0.000001346 33 1 -0.000000559 -0.000000841 0.000000743 34 1 -0.000000523 -0.000001893 0.000004649 35 1 0.000000782 0.000000766 0.000000070 36 1 -0.000001388 -0.000000905 -0.000001264 37 1 -0.000000407 -0.000001122 -0.000000394 38 1 -0.000000673 -0.000000968 -0.000000165 39 1 0.000000470 0.000000140 -0.000000377 40 1 0.000001074 -0.000000640 0.000000094 41 1 -0.000000016 0.000000480 0.000001680 42 1 0.000001272 0.000000956 0.000000033 43 1 0.000000537 0.000000337 -0.000000168 44 1 -0.000000928 -0.000001153 0.000001125 45 1 -0.000001012 -0.000000685 -0.000000287 46 1 0.000001520 0.000000599 -0.000000167 47 1 0.000001634 -0.000000212 -0.000001233 48 1 0.000000679 0.000000180 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010657 RMS 0.000002677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005081 RMS 0.000001113 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= -1.22D-09 DEPred=-2.02D-09 R= 6.06D-01 Trust test= 6.06D-01 RLast= 7.86D-04 DXMaxT set to 5.39D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00180 0.00297 0.00314 0.00369 0.00775 Eigenvalues --- 0.00953 0.01123 0.01340 0.01600 0.01645 Eigenvalues --- 0.01791 0.01867 0.02025 0.02056 0.02067 Eigenvalues --- 0.02129 0.02137 0.02173 0.02173 0.02174 Eigenvalues --- 0.02181 0.02202 0.02205 0.02209 0.02228 Eigenvalues --- 0.02235 0.02248 0.02258 0.02260 0.02340 Eigenvalues --- 0.02361 0.02480 0.02507 0.03072 0.04505 Eigenvalues --- 0.04539 0.04765 0.05139 0.05426 0.05564 Eigenvalues --- 0.05605 0.05651 0.06003 0.06205 0.06462 Eigenvalues --- 0.07128 0.08279 0.08376 0.09698 0.12700 Eigenvalues --- 0.15172 0.15746 0.15912 0.15953 0.15987 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16006 Eigenvalues --- 0.16013 0.16027 0.16261 0.16539 0.18304 Eigenvalues --- 0.19030 0.19618 0.20538 0.22027 0.22285 Eigenvalues --- 0.22403 0.22855 0.23118 0.23547 0.23610 Eigenvalues --- 0.23884 0.24182 0.24642 0.24916 0.24961 Eigenvalues --- 0.24990 0.25052 0.25133 0.25690 0.25843 Eigenvalues --- 0.27353 0.28125 0.29076 0.29967 0.30255 Eigenvalues --- 0.31529 0.32727 0.33536 0.34449 0.34535 Eigenvalues --- 0.34554 0.34655 0.34799 0.34914 0.35325 Eigenvalues --- 0.35414 0.35450 0.35467 0.35487 0.35503 Eigenvalues --- 0.35668 0.35810 0.35889 0.35956 0.36104 Eigenvalues --- 0.38383 0.39312 0.41091 0.41592 0.42352 Eigenvalues --- 0.42952 0.43785 0.45385 0.45921 0.46550 Eigenvalues --- 0.46779 0.46837 0.46887 0.47532 0.47699 Eigenvalues --- 0.47934 0.48041 0.49940 0.51322 0.52561 Eigenvalues --- 0.52862 0.53774 0.54323 0.57118 0.59962 Eigenvalues --- 0.63209 0.64586 1.26035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.26648100D-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: 1.02923 -0.02923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28664 -0.00000 0.00000 -0.00001 -0.00001 3.28663 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56225 0.00000 -0.00000 0.00000 0.00000 2.56226 R4 2.53670 -0.00000 0.00000 -0.00001 -0.00001 2.53670 R5 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R6 1.84431 0.00001 0.00000 0.00001 0.00001 1.84432 R7 2.55140 -0.00000 0.00000 -0.00000 -0.00000 2.55140 R8 2.54589 0.00000 -0.00000 0.00000 0.00000 2.54590 R9 2.72903 -0.00000 -0.00000 -0.00001 -0.00001 2.72902 R10 2.49734 0.00000 -0.00000 0.00000 0.00000 2.49734 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46424 0.00000 -0.00000 0.00000 0.00000 2.46424 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 -0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93741 0.00000 -0.00000 0.00001 0.00001 2.93742 R19 2.06273 -0.00000 0.00000 -0.00000 0.00000 2.06273 R20 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 -0.00000 0.00000 0.00000 2.96035 R22 2.88169 0.00000 -0.00000 0.00000 0.00000 2.88169 R23 2.89953 0.00000 -0.00000 -0.00000 -0.00000 2.89953 R24 2.84228 0.00000 0.00000 0.00000 0.00000 2.84228 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.111103D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962218 7.976522 6.689527 2 9 0 -2.018747 10.803885 2.789815 3 9 0 2.369933 9.382553 -0.061221 4 8 0 1.086311 8.435729 4.455832 5 7 0 1.114106 11.200320 5.100148 6 7 0 2.096302 10.928802 5.985839 7 7 0 2.723551 12.599258 4.592797 8 7 0 -0.483916 7.381154 6.490525 9 7 0 3.759191 4.203435 11.984447 10 6 0 3.034949 11.792360 5.639904 11 6 0 1.506947 12.193542 4.279041 12 6 0 -0.113075 10.439046 5.103849 13 6 0 -0.055356 9.197370 4.170514 14 6 0 -1.348466 8.336322 4.371866 15 6 0 -1.354664 7.108711 3.451422 16 6 0 -1.468010 7.891175 5.803572 17 6 0 -2.180897 7.281105 8.049398 18 6 0 -0.860344 7.035515 7.770730 19 6 0 2.978582 4.687858 11.271735 20 6 0 0.126791 6.442293 8.683746 21 6 0 -0.106184 6.378310 10.065431 22 6 0 0.822727 5.802451 10.916496 23 6 0 2.016612 5.281881 10.396587 24 6 0 2.264825 5.349201 9.019017 25 6 0 1.326637 5.924430 8.176021 26 6 0 0.058463 9.651191 2.719137 27 6 0 1.176189 9.303370 1.959004 28 6 0 1.283483 9.733328 0.644837 29 6 0 0.309825 10.510802 0.036338 30 6 0 -0.809797 10.865619 0.782246 31 6 0 -0.914488 10.434883 2.094919 32 1 0 3.977109 11.845257 6.168576 33 1 0 0.881973 12.584935 3.488414 34 1 0 0.932598 8.015367 5.323120 35 1 0 -2.212041 8.964347 4.134882 36 1 0 -2.730964 7.073228 8.955820 37 1 0 -1.014026 6.798969 10.485728 38 1 0 0.635877 5.760095 11.984169 39 1 0 3.189292 4.948252 8.617292 40 1 0 1.514555 5.970913 7.109241 41 1 0 1.956987 8.699848 2.404508 42 1 0 0.428940 10.828517 -0.993355 43 1 0 -1.603659 11.471418 0.359241 44 1 0 -0.937761 11.093484 4.815607 45 1 0 -0.268787 10.114794 6.134398 46 1 0 -0.466624 6.498815 3.631544 47 1 0 -2.242510 6.497858 3.634890 48 1 0 -1.359579 7.414494 2.402361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908346 0.000000 3 F 8.716728 5.423016 0.000000 4 O 4.646595 4.245605 4.790400 0.000000 5 N 5.434649 3.912743 5.614366 2.838817 0.000000 6 N 5.899131 5.211890 6.247615 3.094578 1.350141 7 N 7.621937 5.381774 5.668520 4.475968 2.191973 8 N 2.556569 5.269349 7.421282 2.778078 4.367248 9 N 9.351454 12.707940 13.185273 9.040831 10.165946 10 C 7.185286 5.885570 6.225131 4.057855 2.081223 11 C 6.600540 4.071788 5.242546 3.785413 1.347230 12 C 4.086075 3.019842 5.827474 2.423165 1.444135 13 C 4.035559 2.888273 4.880974 1.401752 2.498734 14 C 2.846964 3.006829 5.879910 2.438252 3.846705 15 C 3.717882 3.812222 5.601931 2.954349 5.055135 16 C 1.739211 4.227282 7.165878 2.938962 4.255886 17 C 1.715609 6.332414 9.534583 4.992146 5.908923 18 C 2.544085 6.352324 8.791060 4.091285 5.326919 19 C 8.191766 11.589738 12.281958 8.005232 9.163892 20 C 3.984062 7.639715 9.494802 4.771763 6.037864 21 C 4.701909 8.728012 10.849226 6.092833 7.028153 22 C 6.076155 9.956468 11.649947 6.981677 7.940517 23 C 6.766988 10.229351 11.238599 6.790051 7.993417 24 C 6.296929 9.322313 9.936282 5.633668 7.135636 25 C 4.981468 8.000743 8.994400 4.494907 6.110744 26 C 5.262416 2.376657 3.625666 2.355829 3.030412 27 C 6.423766 3.626211 2.347894 2.644812 3.670021 28 C 7.592800 4.080655 1.342362 4.030673 4.693671 29 C 7.835416 3.617980 2.350853 4.943762 5.173439 30 C 6.919231 2.344292 3.608546 4.795292 4.738955 31 C 5.598853 1.355887 4.067402 3.684254 3.705737 32 H 7.961957 6.960658 6.888998 4.786970 3.123183 33 H 6.801647 3.474817 5.006914 4.265391 2.137459 34 H 4.127731 4.785802 5.738141 0.975972 3.197904 35 H 2.839854 2.287022 6.227091 3.355827 4.122447 36 H 2.450613 7.241869 10.614102 6.056227 6.832545 37 H 4.426424 8.733607 11.373839 6.591665 7.273604 38 H 6.774368 10.817716 12.697266 8.002360 8.787179 39 H 7.122343 9.765837 9.780131 5.822608 7.467601 40 H 4.923426 7.382362 7.986644 3.646819 5.616362 41 H 6.563776 4.514631 2.591608 2.244051 3.772172 42 H 8.869076 4.506013 2.593673 5.987588 6.143164 43 H 7.357479 2.554523 4.508833 5.764842 5.471374 44 H 4.162385 2.314353 6.136088 3.360055 2.074255 45 H 3.483525 3.837114 6.773826 2.733703 2.039714 46 H 4.214601 4.653087 5.477090 2.615855 5.172974 47 H 3.469183 4.393869 6.577030 3.938317 5.960453 48 H 4.611303 3.474563 4.883825 3.352916 5.265895 6 7 8 9 10 6 N 0.000000 7 N 2.263721 0.000000 8 N 4.415657 6.412318 0.000000 9 N 9.164008 11.233827 7.634463 0.000000 10 C 1.321538 1.358119 5.706549 9.918141 0.000000 11 C 2.204556 1.320293 5.658027 11.326415 2.085111 12 C 2.428809 3.601963 3.378031 10.060810 3.468266 13 C 3.304980 4.412878 2.977374 10.027347 4.294539 14 C 4.603508 5.899386 2.479619 10.055859 5.724198 15 C 5.738077 6.934023 3.173103 10.363622 6.781941 16 C 4.686653 6.418816 1.304020 8.895295 5.960090 17 C 5.988188 8.017758 2.306477 7.761527 7.304939 18 C 5.204351 7.341580 1.378437 6.864123 6.507019 19 C 8.226086 10.356809 6.488659 1.162744 9.066126 20 C 5.593428 7.835002 2.462650 5.394574 6.807759 21 C 6.496229 8.755417 3.732068 4.832579 7.665764 22 C 7.225846 9.476228 4.877380 3.510013 8.283439 23 C 7.165805 9.366309 5.090865 2.592475 8.127077 24 C 6.352993 8.506773 4.251786 3.512788 7.316133 25 C 5.516613 7.703518 2.870722 4.835623 6.616859 26 C 4.056651 4.393677 4.435156 11.367470 4.687745 27 C 4.438922 4.493781 5.194761 11.540829 4.816543 28 C 5.533184 5.086623 6.544348 12.856733 5.679607 29 C 6.225977 5.563186 7.216734 13.944113 6.361497 30 C 5.960434 5.478170 6.695681 13.811214 6.264005 31 C 4.944499 4.915205 5.369545 12.588764 5.477930 32 H 2.100171 2.150117 6.319225 9.605690 1.081646 33 H 3.233343 2.147389 6.160979 12.276421 3.145218 34 H 3.206478 4.975233 1.942053 8.178858 4.334271 35 H 5.083989 6.146734 3.322946 10.951601 6.147655 36 H 6.854833 8.906442 3.349884 7.715594 8.155444 37 H 6.854098 9.074110 4.072051 5.636182 8.050476 38 H 8.051605 10.284207 5.836256 3.489739 9.077085 39 H 6.624662 8.657446 4.892300 3.495321 7.465284 40 H 5.116749 7.192296 2.522989 5.650663 6.193529 41 H 4.220613 4.536698 4.938876 10.735031 4.603632 42 H 7.176301 6.293318 8.290120 14.946760 7.191690 43 H 6.755941 6.157902 7.454980 14.721723 7.035985 44 H 3.256087 3.965124 4.097892 10.996654 4.117077 45 H 2.505658 4.183680 2.765120 9.240770 3.738104 46 H 5.633478 6.951016 2.992089 9.638322 6.657037 47 H 6.632157 7.925051 3.468072 10.535648 7.739729 48 H 6.093832 6.953542 4.181027 11.328243 6.997091 11 12 13 14 15 11 C 0.000000 12 C 2.526467 0.000000 13 C 3.380772 1.554415 0.000000 14 C 4.800015 2.546260 1.566550 0.000000 15 C 5.893155 3.919591 2.562770 1.534368 0.000000 16 C 5.448387 2.969361 2.523611 1.504071 2.481473 17 C 7.207483 4.787978 4.820345 3.915439 4.674801 18 C 6.663422 4.388016 4.275883 3.671872 4.348118 19 C 10.363337 8.982055 8.942472 8.924283 9.262551 20 C 7.374492 5.370962 5.290831 4.935185 5.478690 21 C 8.360707 6.411468 6.534503 6.147663 6.770326 22 C 9.239589 7.494037 7.602945 7.346208 7.885093 23 C 9.244197 7.690578 7.641210 7.546564 7.933356 24 C 8.359830 6.847589 6.610570 6.601120 6.869840 25 C 7.383816 5.647368 5.354076 5.238797 5.560013 26 C 3.315865 2.517339 1.524927 2.537684 2.999562 27 C 3.720896 3.583575 2.533518 3.623667 3.667295 28 C 4.394318 4.725590 3.809218 4.771742 4.661046 29 C 4.718606 5.085633 4.353145 5.125923 5.099759 30 C 4.399802 4.398140 3.851311 4.424124 4.640661 31 C 3.704945 3.113831 2.564692 3.126785 3.619016 32 H 3.129432 4.454287 5.221526 6.625899 7.631881 33 H 1.081144 2.864366 3.580425 4.879145 5.915483 34 H 4.344781 2.648722 1.923976 2.492218 3.091415 35 H 4.927409 2.742134 2.169530 1.093773 2.155364 36 H 8.127101 5.746282 5.879627 4.951701 5.673963 37 H 8.601145 6.559458 6.822998 6.313052 7.049358 38 H 10.075565 8.354179 8.564220 8.277785 8.865032 39 H 8.610745 7.307442 6.953889 7.077705 7.211195 40 H 6.836023 5.160909 4.637970 4.613597 4.786089 41 H 3.990277 3.820525 2.723202 3.863763 3.820311 42 H 5.551896 6.133626 5.436978 6.177038 6.064177 43 H 5.055904 5.079266 4.700461 5.098539 5.353203 44 H 2.733976 1.091550 2.188614 2.822681 4.232402 45 H 3.304054 1.091520 2.178086 2.726755 4.173012 46 H 6.061696 4.221149 2.782414 2.168445 1.092261 47 H 6.849392 4.714371 3.515380 2.173108 1.093193 48 H 5.880323 4.242609 2.829489 2.174590 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229602 1.371798 0.000000 19 C 7.741720 6.612761 5.701392 0.000000 20 C 3.596951 2.536026 1.469676 4.231835 0.000000 21 C 4.723005 3.030489 2.503264 3.718679 1.402649 22 C 5.979318 4.407769 3.774787 2.452799 2.424643 23 C 6.328254 5.208193 4.271678 1.429732 2.802106 24 C 5.543896 4.943365 3.764115 2.453886 2.424550 25 C 4.160127 3.762897 2.486294 3.720413 1.401997 26 C 3.865425 6.248497 5.762339 10.310610 6.773349 27 C 4.875119 7.242408 6.562529 10.548863 7.383032 28 C 6.129990 8.534801 7.915335 11.885330 8.763156 29 C 6.579067 8.991315 8.559657 12.933022 9.558449 30 C 5.873182 8.218281 7.969388 12.749349 9.103665 31 C 4.531108 6.856087 6.616152 11.506443 7.774168 32 H 6.739237 7.892402 7.007244 8.846900 7.095284 33 H 5.737051 7.636384 7.222878 11.284488 8.080461 34 H 2.451362 4.203044 3.188345 7.116486 3.797064 35 H 2.118916 4.261186 4.332074 9.806405 5.702899 36 H 3.492958 1.080458 2.214742 6.606993 2.939195 37 H 4.829245 2.744039 2.729613 4.584267 2.162364 38 H 6.867869 5.072486 4.649563 2.673110 3.408423 39 H 6.186136 5.882485 4.633884 2.675494 3.408149 40 H 3.779931 4.031980 2.685347 4.595210 2.151082 41 H 4.892667 7.141407 6.285196 9.786083 6.919177 42 H 7.643600 10.058169 9.636301 13.951372 10.629043 43 H 6.517459 8.776698 8.669482 13.641705 9.878459 44 H 3.392937 5.151410 5.020544 9.902089 6.142423 45 H 2.547952 3.918313 3.536874 8.147960 4.488087 46 H 2.767516 4.802930 4.192364 8.574468 5.087247 47 H 2.691536 4.483877 4.393703 9.426415 5.577421 48 H 3.436164 5.708010 5.404836 10.243045 6.527655 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412070 1.402377 0.000000 24 C 2.788499 2.426007 1.401371 0.000000 25 C 2.414301 2.789087 2.412436 1.386264 0.000000 26 C 8.044059 9.088102 9.048119 7.941262 6.728640 27 C 8.712899 9.623826 9.384641 8.164825 7.077511 28 C 10.096282 11.007773 10.744742 9.503184 8.439686 29 C 10.855103 11.866317 11.729855 10.542897 9.398040 30 C 10.334821 11.445690 11.471803 10.379237 9.145906 31 C 8.979878 10.114226 10.201102 9.160532 7.895989 32 H 7.857880 8.307128 8.049692 7.297649 6.790511 33 H 9.097022 10.058927 10.116564 9.211716 8.156821 34 H 5.123332 6.016222 5.864051 4.747939 3.558979 35 H 6.803943 8.074509 8.405416 7.547608 6.172045 36 H 2.933193 4.252980 5.274866 5.285279 4.288583 37 H 1.085256 2.133604 3.390319 3.873491 3.402685 38 H 2.148115 1.084726 2.157668 3.407995 3.873776 39 H 3.873284 3.408317 2.156937 1.084795 2.148750 40 H 3.395854 3.873267 3.396096 2.143986 1.084202 41 H 8.266556 9.062858 8.692490 7.421141 6.435111 42 H 11.932622 12.932941 12.767798 11.560320 10.437116 43 H 11.063105 12.226208 12.335519 11.288863 10.022862 44 H 7.105283 8.265301 8.581980 7.805255 6.568029 45 H 5.425935 6.531168 6.837130 6.119730 4.926738 46 H 6.445102 7.430873 7.308433 6.148763 4.919143 47 H 6.777171 7.931019 8.083271 7.115076 5.804266 48 H 7.833730 8.935975 8.936127 7.821885 6.539970 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410423 1.386871 0.000000 29 C 2.828343 2.430046 1.386631 0.000000 30 C 2.445457 2.787386 2.383859 1.391340 0.000000 31 C 1.396588 2.381119 2.725068 2.396343 1.385497 32 H 5.662892 5.659226 6.498273 7.268706 7.272325 33 H 3.142740 3.632399 4.047073 4.067703 3.625117 34 H 3.196992 3.610480 4.996083 5.879210 5.637323 35 H 2.762477 4.040976 4.999044 5.054641 4.101377 36 H 7.302260 8.318342 9.605433 10.030975 9.213057 37 H 8.342981 9.152819 10.522934 11.167813 10.523161 38 H 10.065527 10.646627 12.032723 12.861811 12.395137 39 H 8.167493 8.206853 9.491527 10.623844 10.601692 40 H 5.910809 6.143672 7.483160 8.490461 8.330163 41 H 2.146727 1.082755 2.148983 3.406013 3.870063 42 H 3.912282 3.406007 2.147873 1.084159 2.165319 43 H 3.412475 3.871334 3.382027 2.165287 1.084501 44 H 2.732738 3.979130 4.917242 4.973671 4.041818 45 H 3.462084 4.492246 5.717546 6.138237 5.431571 46 H 3.323504 3.655373 4.737654 5.442832 5.225442 47 H 4.009562 4.729375 5.642810 5.963866 5.409951 48 H 2.667209 3.192889 3.930860 4.239350 3.851921 31 32 33 34 35 31 C 0.000000 32 H 6.520089 0.000000 33 H 3.129189 4.160560 0.000000 34 H 4.437011 4.965068 4.924395 0.000000 35 H 2.829766 7.123282 4.806195 3.493026 0.000000 36 H 7.853170 8.691331 8.562988 5.244599 5.204522 37 H 9.145243 8.307482 9.275486 5.649910 6.815963 38 H 11.047830 9.056167 10.900315 7.038740 8.943666 39 H 9.459677 7.361083 9.484094 5.035020 8.086743 40 H 7.139378 6.438707 7.566759 2.776454 5.629829 41 H 3.369208 5.304969 4.174256 3.167994 4.521609 42 H 3.390750 8.057079 4.834924 6.932918 6.062073 43 H 2.135869 8.064310 4.148494 6.558733 4.572855 44 H 2.799365 5.152828 2.701352 3.637391 2.573014 45 H 4.103265 4.585117 3.798300 2.551291 3.016262 46 H 4.249051 7.400523 6.235388 2.668179 3.062463 47 H 4.431176 8.584748 6.843709 3.903110 2.516841 48 H 3.068449 7.892799 5.739123 3.761112 2.475957 36 37 38 39 40 36 H 0.000000 37 H 2.315969 0.000000 38 H 4.714958 2.459016 0.000000 39 H 6.299170 4.958234 4.302891 0.000000 40 H 4.759137 4.298844 4.957967 2.474832 0.000000 41 H 8.218422 8.817391 10.107293 7.361503 5.456862 42 H 11.093840 12.251072 13.933695 11.600069 9.509308 43 H 9.721937 11.168043 13.144340 11.563713 9.248855 44 H 6.043128 7.113294 9.072467 8.321613 6.124978 45 H 4.824299 5.521245 7.348580 6.694492 4.615450 46 H 5.814215 6.882556 8.457396 6.373982 4.037093 47 H 5.374192 6.966622 8.862272 7.531937 5.144349 48 H 6.704102 8.114130 9.926224 8.087023 5.700816 41 42 43 44 45 41 H 0.000000 42 H 4.290878 0.000000 43 H 4.954080 2.524737 0.000000 44 H 4.463458 5.973451 4.521665 0.000000 45 H 4.568175 7.197298 6.080687 1.773294 0.000000 46 H 3.496291 6.398285 6.060330 4.768119 4.402127 47 H 4.898813 6.878365 5.989516 4.921000 4.819269 48 H 3.556930 5.136657 4.548905 4.420029 4.733873 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773903 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301980 0.0722025 0.0654630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2746666123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000080 -0.000033 0.000034 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1108 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3113 1482. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 0.000002555 -0.000001341 -0.000000781 2 9 -0.000000980 0.000000668 -0.000000172 3 9 -0.000001470 0.000001983 0.000001887 4 8 -0.000001716 0.000003170 -0.000001798 5 7 -0.000000598 -0.000004097 0.000003584 6 7 -0.000001983 0.000000401 -0.000002268 7 7 -0.000001534 -0.000001414 0.000001100 8 7 0.000002416 -0.000001819 0.000001430 9 7 -0.000000232 -0.000000594 0.000000342 10 6 0.000000645 0.000002717 0.000002349 11 6 0.000001123 0.000003995 -0.000000680 12 6 0.000000324 0.000004833 0.000001242 13 6 0.000003116 -0.000006216 0.000001548 14 6 0.000000998 -0.000000832 -0.000000168 15 6 -0.000000609 -0.000000184 -0.000000839 16 6 -0.000005484 0.000001566 -0.000000716 17 6 0.000000003 -0.000001649 0.000000062 18 6 -0.000000415 0.000000143 -0.000000682 19 6 -0.000000829 0.000000304 -0.000000971 20 6 -0.000000028 -0.000000407 -0.000001717 21 6 -0.000000145 -0.000001339 0.000001401 22 6 -0.000002469 0.000000323 -0.000000218 23 6 0.000001352 -0.000001302 -0.000000374 24 6 0.000000004 -0.000000195 -0.000000190 25 6 -0.000000068 0.000000130 -0.000000346 26 6 0.000000525 0.000001098 -0.000000886 27 6 -0.000000104 0.000000849 0.000000735 28 6 0.000004059 0.000000135 -0.000002928 29 6 -0.000000206 0.000000831 0.000001667 30 6 -0.000000211 0.000000789 0.000000766 31 6 0.000001025 -0.000000373 -0.000001923 32 1 -0.000000847 0.000000463 0.000001236 33 1 -0.000000498 -0.000000242 0.000000844 34 1 -0.000000947 0.000000623 0.000000190 35 1 0.000000963 -0.000000093 -0.000000199 36 1 -0.000001056 -0.000000940 -0.000001091 37 1 -0.000000475 -0.000001143 -0.000000474 38 1 -0.000000725 -0.000000946 -0.000000253 39 1 0.000000292 0.000000092 -0.000000296 40 1 0.000000670 -0.000000398 0.000000020 41 1 0.000000232 0.000000598 0.000001034 42 1 0.000000979 0.000001024 0.000000157 43 1 0.000000504 0.000000372 -0.000000132 44 1 -0.000000698 -0.000000879 0.000000855 45 1 -0.000000506 -0.000000660 -0.000000368 46 1 0.000001146 0.000000217 -0.000000241 47 1 0.000001222 -0.000000243 -0.000000991 48 1 0.000000678 -0.000000017 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004614 RMS 0.000000703 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.22D-09 DEPred=-1.11D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.32D-04 DXMaxT set to 5.39D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00275 0.00303 0.00360 0.00775 Eigenvalues --- 0.00952 0.01125 0.01373 0.01576 0.01634 Eigenvalues --- 0.01791 0.01872 0.02030 0.02057 0.02067 Eigenvalues --- 0.02129 0.02137 0.02172 0.02174 0.02174 Eigenvalues --- 0.02182 0.02202 0.02204 0.02209 0.02228 Eigenvalues --- 0.02234 0.02248 0.02258 0.02260 0.02337 Eigenvalues --- 0.02361 0.02470 0.02507 0.03083 0.04507 Eigenvalues --- 0.04670 0.04898 0.05194 0.05426 0.05546 Eigenvalues --- 0.05617 0.05862 0.05963 0.06460 0.07039 Eigenvalues --- 0.07396 0.08293 0.08338 0.09687 0.12703 Eigenvalues --- 0.15184 0.15377 0.15783 0.15924 0.15987 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16011 0.16036 0.16162 0.16598 0.18350 Eigenvalues --- 0.18980 0.19650 0.20511 0.21937 0.22151 Eigenvalues --- 0.22304 0.22787 0.22961 0.23406 0.23617 Eigenvalues --- 0.23922 0.24203 0.24586 0.24908 0.24946 Eigenvalues --- 0.24998 0.25068 0.25087 0.25839 0.26102 Eigenvalues --- 0.27348 0.28063 0.29084 0.29827 0.30258 Eigenvalues --- 0.31531 0.32756 0.33422 0.34448 0.34531 Eigenvalues --- 0.34567 0.34662 0.34799 0.34961 0.35326 Eigenvalues --- 0.35414 0.35447 0.35458 0.35483 0.35492 Eigenvalues --- 0.35671 0.35815 0.35873 0.35964 0.36080 Eigenvalues --- 0.38647 0.39258 0.41132 0.41609 0.42342 Eigenvalues --- 0.42981 0.44052 0.45389 0.45990 0.46551 Eigenvalues --- 0.46773 0.46875 0.47092 0.47576 0.47731 Eigenvalues --- 0.47867 0.47999 0.50060 0.51353 0.52054 Eigenvalues --- 0.53463 0.54197 0.55709 0.56513 0.59547 Eigenvalues --- 0.63752 0.64391 1.26122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.54761545D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36999870D-03 Quartic linear search produced a step of 0.09326. Iteration 1 RMS(Cart)= 0.00007574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28663 -0.00000 -0.00000 -0.00001 -0.00001 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53670 -0.00000 -0.00000 -0.00001 -0.00001 2.53669 R5 2.64893 -0.00000 -0.00000 -0.00001 -0.00001 2.64892 R6 1.84432 0.00000 0.00000 0.00000 0.00001 1.84432 R7 2.55140 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72901 R10 2.49734 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.46424 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 -0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 -0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 0.00000 -0.00000 2.04401 R17 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R18 2.93742 0.00000 0.00000 0.00001 0.00001 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88169 0.00000 0.00000 0.00001 0.00001 2.88170 R23 2.89953 0.00000 -0.00000 0.00000 0.00000 2.89954 R24 2.84228 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06407 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 -0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70180 -0.00000 -0.00000 -0.00000 -0.00000 2.70180 R33 2.65062 0.00000 0.00000 0.00000 0.00000 2.65062 R34 2.64939 0.00000 -0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 -0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 0.00000 -0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 -0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86150 -0.00000 -0.00000 -0.00001 -0.00001 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10655 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 0.00000 -0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 0.00000 -0.00000 0.00001 0.00001 1.78603 A7 1.78434 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 0.00000 0.00000 1.96194 A9 2.01219 -0.00000 0.00000 -0.00001 -0.00001 2.01218 A10 2.12080 0.00000 -0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 -0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20832 0.00000 0.00000 0.00000 0.00000 2.20832 A15 1.96925 0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90211 0.00000 0.00000 0.00001 0.00001 1.90212 A17 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92668 -0.00000 -0.00000 0.00000 0.00000 1.92668 A19 1.91230 -0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92568 0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 0.00000 -0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 0.00000 -0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A27 1.94549 -0.00000 -0.00000 0.00000 0.00000 1.94549 A28 1.92904 0.00000 0.00000 0.00000 0.00001 1.92904 A29 1.88418 -0.00000 -0.00000 -0.00001 -0.00001 1.88417 A30 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91124 A31 1.90310 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 -0.00000 -0.00000 -0.00000 -0.00000 1.88959 A33 1.92254 -0.00000 -0.00000 -0.00001 -0.00001 1.92253 A34 1.92801 0.00000 0.00000 0.00001 0.00001 1.92802 A35 1.93055 0.00000 -0.00000 0.00000 0.00000 1.93055 A36 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 0.00000 -0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 -0.00000 -0.00000 -0.00000 -0.00000 1.98143 A40 2.13963 0.00000 0.00000 0.00000 0.00001 2.13964 A41 2.16184 -0.00000 -0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 -0.00000 0.00000 0.00000 0.00000 1.92832 A43 2.10726 -0.00000 -0.00000 -0.00001 -0.00001 2.10726 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.98959 0.00000 -0.00000 -0.00000 -0.00000 1.98958 A46 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 -0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11625 -0.00000 -0.00000 -0.00000 -0.00000 2.11624 A49 2.09317 0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 -0.00000 -0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 -0.00000 0.00000 0.00000 0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A57 2.09451 -0.00000 -0.00000 -0.00000 -0.00000 2.09451 A58 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A59 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09119 0.00000 -0.00000 -0.00000 -0.00000 2.09119 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10859 0.00000 -0.00000 0.00000 0.00000 2.10859 A64 2.08153 0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09304 -0.00000 -0.00000 -0.00000 -0.00001 2.09303 A66 2.09896 -0.00000 -0.00000 -0.00001 -0.00001 2.09895 A67 2.14171 0.00000 0.00000 0.00001 0.00001 2.14172 A68 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08553 -0.00000 -0.00000 -0.00001 -0.00001 2.08553 A71 2.10238 0.00000 0.00000 0.00000 0.00001 2.10239 A72 2.07146 0.00000 0.00000 0.00000 0.00000 2.07147 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13570 -0.00000 -0.00000 -0.00000 -0.00000 2.13569 A75 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A76 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A77 2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A79 2.12046 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A80 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 A81 2.08406 0.00000 -0.00000 0.00000 0.00000 2.08406 A82 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05160 A83 2.14752 0.00000 -0.00000 -0.00000 -0.00000 2.14752 A84 3.14027 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 A85 3.14354 0.00000 -0.00000 0.00000 0.00000 3.14354 D1 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D2 3.11725 -0.00000 -0.00000 -0.00002 -0.00003 3.11722 D3 0.00701 0.00000 0.00000 -0.00000 0.00000 0.00701 D4 -3.10997 0.00000 0.00000 -0.00000 -0.00000 -3.10997 D5 1.23881 -0.00000 -0.00000 -0.00000 -0.00000 1.23880 D6 -0.86812 0.00000 -0.00000 -0.00000 -0.00000 -0.86813 D7 -2.96493 -0.00000 -0.00000 -0.00001 -0.00001 -2.96494 D8 0.00275 0.00000 -0.00000 0.00001 0.00000 0.00276 D9 3.11196 0.00000 -0.00000 0.00002 0.00001 3.11197 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13731 -0.00000 0.00000 -0.00001 -0.00001 -3.13731 D12 -3.10964 -0.00000 -0.00000 -0.00001 -0.00001 -3.10965 D13 0.04045 -0.00000 -0.00000 -0.00002 -0.00002 0.04043 D14 -1.58110 0.00000 -0.00000 -0.00002 -0.00003 -1.58112 D15 2.55539 -0.00000 -0.00000 -0.00003 -0.00003 2.55536 D16 0.51496 -0.00000 -0.00000 -0.00003 -0.00003 0.51492 D17 1.52088 0.00000 -0.00000 -0.00001 -0.00001 1.52087 D18 -0.62582 -0.00000 -0.00000 -0.00002 -0.00002 -0.62584 D19 -2.66625 -0.00000 -0.00000 -0.00002 -0.00002 -2.66627 D20 -0.00052 -0.00000 0.00001 -0.00001 -0.00001 -0.00052 D21 3.13351 0.00000 -0.00000 0.00000 0.00000 3.13352 D22 -0.00190 0.00000 -0.00001 0.00001 0.00001 -0.00189 D23 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00357 -0.00000 0.00000 -0.00001 -0.00000 0.00357 D25 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D26 -0.00747 0.00000 0.00000 -0.00001 -0.00000 -0.00748 D27 -3.12412 0.00000 0.00000 0.00002 0.00002 -3.12410 D28 0.01320 0.00000 -0.00000 0.00000 0.00000 0.01320 D29 3.13934 -0.00000 -0.00000 0.00000 0.00000 3.13934 D30 0.90071 -0.00000 -0.00000 -0.00004 -0.00004 0.90067 D31 3.01801 -0.00000 0.00000 -0.00004 -0.00004 3.01797 D32 -1.15153 -0.00000 -0.00000 -0.00004 -0.00004 -1.15157 D33 3.03367 0.00000 -0.00000 -0.00003 -0.00003 3.03364 D34 -1.13222 0.00000 0.00000 -0.00003 -0.00003 -1.13225 D35 0.98143 0.00000 -0.00000 -0.00003 -0.00003 0.98140 D36 -1.16201 -0.00000 -0.00000 -0.00004 -0.00004 -1.16205 D37 0.95529 -0.00000 -0.00000 -0.00004 -0.00004 0.95525 D38 3.06894 0.00000 -0.00000 -0.00003 -0.00003 3.06890 D39 -1.04695 -0.00000 -0.00000 -0.00001 -0.00002 -1.04697 D40 1.08288 -0.00000 -0.00000 -0.00001 -0.00001 1.08287 D41 -3.13666 -0.00000 -0.00000 -0.00001 -0.00002 -3.13668 D42 3.12244 0.00000 -0.00000 -0.00001 -0.00001 3.12243 D43 -1.03091 0.00000 -0.00000 -0.00001 -0.00001 -1.03092 D44 1.03273 0.00000 -0.00000 -0.00001 -0.00001 1.03272 D45 1.01591 -0.00000 -0.00000 -0.00001 -0.00001 1.01590 D46 -3.13744 -0.00000 -0.00000 -0.00001 -0.00001 -3.13745 D47 -1.07380 -0.00000 -0.00000 -0.00001 -0.00001 -1.07381 D48 -0.01766 0.00000 -0.00000 -0.00000 -0.00000 -0.01766 D49 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D50 2.06558 -0.00000 -0.00000 -0.00001 -0.00001 2.06557 D51 -1.05963 -0.00000 -0.00000 -0.00000 -0.00000 -1.05963 D52 -2.11444 0.00000 -0.00000 -0.00001 -0.00001 -2.11445 D53 1.04354 -0.00000 -0.00000 -0.00000 -0.00000 1.04354 D54 1.00397 0.00000 -0.00000 -0.00003 -0.00004 1.00394 D55 3.10013 0.00000 -0.00000 -0.00003 -0.00003 3.10009 D56 -1.09066 0.00000 -0.00000 -0.00003 -0.00003 -1.09069 D57 -1.13610 -0.00000 -0.00000 -0.00004 -0.00004 -1.13614 D58 0.96005 -0.00000 -0.00000 -0.00004 -0.00004 0.96001 D59 3.05245 -0.00000 -0.00000 -0.00003 -0.00004 3.05241 D60 3.08245 -0.00000 -0.00000 -0.00004 -0.00004 3.08241 D61 -1.10458 -0.00000 -0.00000 -0.00004 -0.00004 -1.10462 D62 0.98782 -0.00000 -0.00000 -0.00003 -0.00004 0.98778 D63 2.35775 0.00000 0.00001 0.00006 0.00007 2.35782 D64 -0.81098 -0.00000 0.00001 0.00003 0.00004 -0.81094 D65 -1.77559 0.00000 0.00001 0.00007 0.00008 -1.77552 D66 1.33885 -0.00000 0.00001 0.00004 0.00004 1.33890 D67 0.29742 0.00000 0.00001 0.00007 0.00008 0.29750 D68 -2.87132 0.00000 0.00001 0.00004 0.00005 -2.87127 D69 -0.01275 -0.00000 -0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13767 -0.00000 -0.00000 0.00000 -0.00000 -3.13767 D71 3.10171 -0.00000 0.00000 0.00000 0.00000 3.10171 D72 -0.02322 0.00000 0.00000 0.00000 0.00000 -0.02321 D73 2.86637 0.00000 0.00000 0.00005 0.00005 2.86643 D74 -0.27772 0.00000 0.00000 0.00005 0.00005 -0.27767 D75 -0.29274 0.00000 0.00000 0.00005 0.00005 -0.29269 D76 2.84635 0.00000 0.00000 0.00005 0.00005 2.84640 D77 3.12755 -0.00000 -0.00000 0.00000 0.00000 3.12755 D78 -0.03435 0.00000 -0.00000 0.00000 0.00000 -0.03435 D79 -0.01157 0.00000 -0.00000 0.00000 0.00000 -0.01156 D80 3.10972 0.00000 -0.00000 0.00000 0.00000 3.10972 D81 -3.13068 0.00000 0.00000 -0.00000 -0.00000 -3.13068 D82 0.00337 -0.00000 -0.00000 -0.00000 -0.00000 0.00337 D83 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D84 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D85 0.00636 0.00000 -0.00000 -0.00000 -0.00000 0.00636 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11517 -0.00000 -0.00000 -0.00000 -0.00000 -3.11517 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D90 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00872 0.00000 0.00000 -0.00000 0.00000 0.00872 D92 -3.12973 -0.00000 -0.00000 -0.00000 -0.00000 -3.12973 D93 3.13962 -0.00000 -0.00000 -0.00000 -0.00000 3.13962 D94 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D95 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00512 D96 3.13945 0.00000 -0.00000 -0.00000 -0.00000 3.13945 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00436 0.00000 0.00000 0.00000 0.00000 0.00437 D101 -3.12671 0.00000 0.00000 0.00001 0.00001 -3.12670 D102 0.01138 0.00000 0.00000 0.00001 0.00001 0.01139 D103 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 -0.00000 -0.00000 3.13750 D105 -0.01280 0.00000 -0.00000 -0.00001 -0.00001 -0.01281 D106 3.12642 -0.00000 -0.00000 -0.00001 -0.00001 3.12641 D107 -3.13851 0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D108 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D109 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00385 -0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D115 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D116 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D117 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D119 -3.14091 0.00000 -0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D123 -0.00357 -0.00000 0.00000 -0.00000 0.00000 -0.00357 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000432 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-3.204517D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962251 7.976462 6.689524 2 9 0 -2.018760 10.803908 2.789782 3 9 0 2.369922 9.382514 -0.061221 4 8 0 1.086278 8.435725 4.455821 5 7 0 1.114134 11.200284 5.100161 6 7 0 2.096287 10.928754 5.985894 7 7 0 2.723646 12.599160 4.592847 8 7 0 -0.483929 7.381192 6.490533 9 7 0 3.759244 4.203521 11.984439 10 6 0 3.034977 11.792277 5.639985 11 6 0 1.507041 12.193478 4.279050 12 6 0 -0.113074 10.439059 5.103836 13 6 0 -0.055380 9.197372 4.170506 14 6 0 -1.348500 8.336345 4.371874 15 6 0 -1.354735 7.108738 3.451425 16 6 0 -1.468038 7.891194 5.803581 17 6 0 -2.180918 7.281046 8.049387 18 6 0 -0.860353 7.035512 7.770728 19 6 0 2.978629 4.687930 11.271725 20 6 0 0.126797 6.442308 8.683740 21 6 0 -0.106214 6.378235 10.065415 22 6 0 0.822709 5.802397 10.916478 23 6 0 2.016647 5.281935 10.396579 24 6 0 2.264895 5.349344 9.019021 25 6 0 1.326693 5.924553 8.176025 26 6 0 0.058439 9.651187 2.719123 27 6 0 1.176165 9.303351 1.958998 28 6 0 1.283475 9.733304 0.644829 29 6 0 0.309830 10.510790 0.036326 30 6 0 -0.809793 10.865623 0.782225 31 6 0 -0.914499 10.434891 2.094895 32 1 0 3.977117 11.845154 6.168695 33 1 0 0.882112 12.584868 3.488386 34 1 0 0.932557 8.015380 5.323120 35 1 0 -2.212064 8.964392 4.134906 36 1 0 -2.730993 7.073134 8.955797 37 1 0 -1.014098 6.798807 10.485708 38 1 0 0.635829 5.759970 11.984143 39 1 0 3.189401 4.948481 8.617301 40 1 0 1.514645 5.971099 7.109254 41 1 0 1.956949 8.699820 2.404515 42 1 0 0.428959 10.828503 -0.993367 43 1 0 -1.603642 11.471432 0.359210 44 1 0 -0.937735 11.093523 4.815576 45 1 0 -0.268820 10.114814 6.134382 46 1 0 -0.466681 6.498848 3.631510 47 1 0 -2.242568 6.497876 3.634925 48 1 0 -1.359693 7.414524 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908422 0.000000 3 F 8.716743 5.423016 0.000000 4 O 4.646605 4.245614 4.790389 0.000000 5 N 5.434705 3.912799 5.614371 2.838791 0.000000 6 N 5.899146 5.211941 6.247667 3.094582 1.350139 7 N 7.621995 5.381857 5.668534 4.475929 2.191973 8 N 2.556565 5.269369 7.421270 2.778065 4.367197 9 N 9.351455 12.707957 13.185224 9.040818 10.165854 10 C 7.185313 5.885643 6.225192 4.057846 2.081226 11 C 6.600620 4.071867 5.242521 3.785366 1.347232 12 C 4.086147 3.019868 5.827467 2.423163 1.444132 13 C 4.035588 2.888290 4.880971 1.401747 2.498735 14 C 2.846965 3.006847 5.879920 2.438251 3.846702 15 C 3.717841 3.812215 5.601947 2.954362 5.055136 16 C 1.739207 4.227314 7.165882 2.938962 4.255877 17 C 1.715609 6.332480 9.534584 4.992151 5.908954 18 C 2.544084 6.352365 8.791048 4.091281 5.326899 19 C 8.191768 11.589756 12.281910 8.005217 9.163803 20 C 3.984062 7.639745 9.494775 4.771751 6.037814 21 C 4.701906 8.728072 10.849226 6.092852 7.028168 22 C 6.076152 9.956518 11.649935 6.981688 7.940508 23 C 6.766991 10.229372 11.238556 6.790035 7.993336 24 C 6.296933 9.322305 9.936210 5.633620 7.135489 25 C 4.981472 8.000736 8.994334 4.494852 6.110602 26 C 5.262448 2.376661 3.625665 2.355827 3.030435 27 C 6.423784 3.626213 2.347894 2.644803 3.670028 28 C 7.592827 4.080658 1.342359 4.030665 4.693686 29 C 7.835457 3.617979 2.350850 4.943754 5.173465 30 C 6.919286 2.344290 3.608545 4.795290 4.738995 31 C 5.598908 1.355888 4.067402 3.684256 3.705780 32 H 7.961964 6.960732 6.889087 4.786971 3.123186 33 H 6.801751 3.474900 5.006831 4.265326 2.137458 34 H 4.127724 4.785809 5.738135 0.975975 3.197858 35 H 2.839870 2.287038 6.227110 3.355821 4.122441 36 H 2.450608 7.241940 10.614103 6.056236 6.832591 37 H 4.426419 8.733696 11.373867 6.591708 7.273684 38 H 6.774364 10.817783 12.697271 8.002387 8.787206 39 H 7.122347 9.765805 9.780028 5.822535 7.467399 40 H 4.923439 7.382332 7.986549 3.646722 5.616158 41 H 6.563770 4.514630 2.591616 2.244030 3.772157 42 H 8.869118 4.506013 2.593668 5.987580 6.143189 43 H 7.357547 2.554523 4.508830 5.764843 5.471421 44 H 4.162501 2.314376 6.136065 3.360051 2.074260 45 H 3.483576 3.837120 6.773826 2.733715 2.039711 46 H 4.214577 4.653063 5.477053 2.615849 5.172950 47 H 3.469112 4.393889 6.577058 3.938318 5.960454 48 H 4.611258 3.474534 4.883879 3.352956 5.265920 6 7 8 9 10 6 N 0.000000 7 N 2.263717 0.000000 8 N 4.415583 6.412249 0.000000 9 N 9.163882 11.233648 7.634469 0.000000 10 C 1.321539 1.358118 5.706471 9.917957 0.000000 11 C 2.204554 1.320293 5.657979 11.326291 2.085113 12 C 2.428807 3.601961 3.378020 10.060790 3.468268 13 C 3.304995 4.412880 2.977364 10.027336 4.294556 14 C 4.603499 5.899388 2.479621 10.055866 5.724198 15 C 5.738085 6.934030 3.173124 10.363658 6.781955 16 C 4.686621 6.418803 1.304023 8.895303 5.960064 17 C 5.988177 8.017777 2.306475 7.761529 7.304929 18 C 5.204295 7.341536 1.378437 6.864125 6.506956 19 C 8.225960 10.356639 6.488664 1.162744 9.065948 20 C 5.593340 7.834912 2.462650 5.394576 6.807652 21 C 6.496208 8.755399 3.732073 4.832577 7.665726 22 C 7.225801 9.476173 4.877385 3.510012 8.283368 23 C 7.165686 9.366159 5.090869 2.592474 8.126915 24 C 6.352802 8.506544 4.251786 3.512791 7.315893 25 C 5.516427 7.703312 2.870720 4.835625 6.616639 26 C 4.056698 4.393713 4.435153 11.367458 4.687802 27 C 4.438970 4.493797 5.194749 11.540799 4.816597 28 C 5.533240 5.086655 6.544341 12.856698 5.679675 29 C 6.226033 5.563244 7.216733 13.944085 6.361575 30 C 5.960492 5.478246 6.695688 13.811203 6.264087 31 C 4.944553 4.915274 5.369553 12.588762 5.478004 32 H 2.100173 2.150119 6.319135 9.605462 1.081646 33 H 3.233340 2.147391 6.160942 12.276310 3.145220 34 H 3.206445 4.975172 1.942031 8.178851 4.334228 35 H 5.083971 6.146745 3.322944 10.951602 6.147653 36 H 6.854835 8.906479 3.349884 7.715603 8.155448 37 H 6.854143 9.074173 4.072060 5.636178 8.050514 38 H 8.051599 10.284199 5.836263 3.489736 9.077058 39 H 6.624415 8.657138 4.892298 3.495326 7.464972 40 H 5.116501 7.192021 2.522989 5.650663 6.193244 41 H 4.220645 4.536681 4.938847 10.734986 4.603662 42 H 7.176358 6.293377 8.290120 14.946727 7.191770 43 H 6.756001 6.157992 7.454995 14.721719 7.036072 44 H 3.256083 3.965130 4.097904 10.996651 4.117080 45 H 2.505649 4.183678 2.765105 9.240771 3.738100 46 H 5.633471 6.950983 2.992130 9.638381 6.657025 47 H 6.632149 7.925059 3.468077 10.535664 7.739731 48 H 6.093874 6.953583 4.181052 11.328292 6.997145 11 12 13 14 15 11 C 0.000000 12 C 2.526466 0.000000 13 C 3.380768 1.554420 0.000000 14 C 4.800021 2.546262 1.566549 0.000000 15 C 5.893158 3.919595 2.562771 1.534368 0.000000 16 C 5.448389 2.969375 2.523616 1.504073 2.481474 17 C 7.207529 4.788037 4.820367 3.915442 4.674776 18 C 6.663407 4.388038 4.275889 3.671875 4.348121 19 C 10.363220 8.982036 8.942460 8.924288 9.262583 20 C 7.374437 5.370965 5.290827 4.935187 5.478703 21 C 8.360722 6.411521 6.534529 6.147673 6.770326 22 C 9.239572 7.494074 7.602963 7.346216 7.885101 23 C 9.244095 7.690564 7.641200 7.546569 7.933385 24 C 8.359655 6.847526 6.610529 6.601119 6.869885 25 C 7.383655 5.647304 5.354032 5.238794 5.560054 26 C 3.315880 2.517343 1.524931 2.537690 2.999563 27 C 3.720881 3.583570 2.533515 3.623672 3.667304 28 C 4.394314 4.725588 3.809219 4.771755 4.661060 29 C 4.718629 5.085632 4.353147 5.125938 5.099768 30 C 4.399853 4.398147 3.851318 4.424142 4.640666 31 C 3.704999 3.113844 2.564702 3.126800 3.619015 32 H 3.129435 4.454289 5.221546 6.625896 7.631897 33 H 1.081144 2.864362 3.580406 4.879152 5.915476 34 H 4.344723 2.648708 1.923966 2.492210 3.091432 35 H 4.927425 2.742121 2.169523 1.093773 2.155368 36 H 8.127166 5.746352 5.879652 4.951701 5.673929 37 H 8.601234 6.559560 6.823052 6.313067 7.049343 38 H 10.075589 8.354242 8.564253 8.277796 8.865032 39 H 8.610502 7.307341 6.953824 7.077699 7.211253 40 H 6.835796 5.160798 4.637894 4.613593 4.786155 41 H 3.990231 3.820508 2.723187 3.863756 3.820316 42 H 5.551918 6.133624 5.436980 6.177056 6.064190 43 H 5.055971 5.079277 4.700472 5.098562 5.353209 44 H 2.733988 1.091550 2.188619 2.822698 4.232412 45 H 3.304056 1.091520 2.178087 2.726736 4.173004 46 H 6.061658 4.221143 2.782394 2.168442 1.092262 47 H 6.849405 4.714379 3.515383 2.173113 1.093193 48 H 5.880350 4.242620 2.829506 2.174591 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371798 0.000000 19 C 7.741727 6.612763 5.701395 0.000000 20 C 3.596955 2.536028 1.469676 4.231838 0.000000 21 C 4.723011 3.030484 2.503263 3.718678 1.402650 22 C 5.979324 4.407765 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429731 2.802109 24 C 5.543901 4.943371 3.764116 2.453887 2.424551 25 C 4.160131 3.762904 2.486296 3.720415 1.401996 26 C 3.865435 6.248521 5.762348 10.310598 6.773347 27 C 4.875122 7.242414 6.562523 10.548832 7.383013 28 C 6.130001 8.534815 7.915334 11.885296 8.763141 29 C 6.579083 8.991342 8.559665 12.932996 9.558442 30 C 5.873205 8.218323 7.969410 12.749339 9.103673 31 C 4.531131 6.856130 6.616176 11.506442 7.774180 32 H 6.739200 7.892369 7.007160 8.846680 7.095150 33 H 5.737065 7.636453 7.222880 11.284387 8.080424 34 H 2.451351 4.203036 3.188331 7.116476 3.797048 35 H 2.118916 4.261196 4.332079 9.806406 5.702900 36 H 3.492957 1.080457 2.214745 6.607003 2.939204 37 H 4.829253 2.744027 2.729612 4.584266 2.162365 38 H 6.867876 5.072479 4.649563 2.673110 3.408425 39 H 6.186139 5.882493 4.633886 2.675496 3.408149 40 H 3.779939 4.031997 2.685356 4.595208 2.151084 41 H 4.892654 7.141390 6.285170 9.786036 6.919139 42 H 7.643617 10.058197 9.636310 13.951342 10.629036 43 H 6.517489 8.776753 8.669513 13.641703 9.878476 44 H 3.392976 5.151506 5.020594 9.902089 6.142452 45 H 2.547948 3.918367 3.536897 8.147962 4.488099 46 H 2.767532 4.802924 4.192387 8.574524 5.087282 47 H 2.691524 4.483819 4.393682 9.426427 5.577411 48 H 3.436164 5.707985 5.404842 10.243090 6.527674 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412070 1.402378 0.000000 24 C 2.788497 2.426006 1.401371 0.000000 25 C 2.414300 2.789087 2.412437 1.386265 0.000000 26 C 8.044087 9.088120 9.048109 7.941222 6.728599 27 C 8.712910 9.623828 9.384613 8.164767 7.077454 28 C 10.096294 11.007775 10.744713 9.503124 8.439630 29 C 10.855125 11.866328 11.729834 10.542846 9.397994 30 C 10.334859 11.445716 11.471798 10.379203 9.145875 31 C 8.979920 10.114258 10.201104 9.160504 7.895963 32 H 7.857813 8.307024 8.049490 7.297370 6.790260 33 H 9.097054 10.058927 10.116479 9.211559 8.156679 34 H 5.123344 6.016230 5.864040 4.747900 3.558928 35 H 6.803951 8.074515 8.405417 7.547603 6.172039 36 H 2.933189 4.252980 5.274877 5.285295 4.288601 37 H 1.085256 2.133602 3.390319 3.873488 3.402684 38 H 2.148114 1.084726 2.157668 3.407993 3.873776 39 H 3.873282 3.408316 2.156937 1.084796 2.148749 40 H 3.395855 3.873266 3.396095 2.143983 1.084202 41 H 8.266546 9.062841 8.692445 7.421065 6.435034 42 H 11.932643 12.932950 12.767774 11.560266 10.437069 43 H 11.063153 12.226244 12.335523 11.288837 10.022840 44 H 7.105362 8.265360 8.581988 7.805214 6.567990 45 H 5.426001 6.531219 6.837134 6.119686 4.926688 46 H 6.445123 7.430904 7.308485 6.148832 4.919210 47 H 6.777133 7.930992 8.083279 7.115113 5.804302 48 H 7.833738 8.935992 8.936166 7.821940 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395740 0.000000 28 C 2.410425 1.386872 0.000000 29 C 2.828341 2.430044 1.386631 0.000000 30 C 2.445457 2.787386 2.383862 1.391340 0.000000 31 C 1.396589 2.381119 2.725070 2.396342 1.385496 32 H 5.662956 5.659297 6.498362 7.268801 7.272417 33 H 3.142720 3.632334 4.047014 4.067681 3.625142 34 H 3.196990 3.610475 4.996079 5.879205 5.637322 35 H 2.762483 4.040985 4.999065 5.054666 4.101404 36 H 7.302287 8.318350 9.605449 10.031005 9.213103 37 H 8.343036 9.152856 10.522975 11.167864 10.523228 38 H 10.065562 10.646644 12.032741 12.861839 12.395180 39 H 8.167428 8.206766 9.491438 10.623763 10.601630 40 H 5.910739 6.143582 7.483075 8.490388 8.330107 41 H 2.146722 1.082755 2.148988 3.406014 3.870064 42 H 3.912281 3.406005 2.147870 1.084159 2.165320 43 H 3.412476 3.871334 3.382028 2.165287 1.084501 44 H 2.732730 3.979111 4.917225 4.973654 4.041811 45 H 3.462086 4.492247 5.717548 6.138234 5.431570 46 H 3.323469 3.655336 4.737617 5.442793 5.225408 47 H 4.009576 4.729392 5.642840 5.963902 5.409987 48 H 2.667227 3.192933 3.930905 4.239377 3.851926 31 32 33 34 35 31 C 0.000000 32 H 6.520168 0.000000 33 H 3.129222 4.160564 0.000000 34 H 4.437013 4.965029 4.924329 0.000000 35 H 2.829784 7.123275 4.806221 3.493010 0.000000 36 H 7.853218 8.691309 8.563079 5.244595 5.204531 37 H 9.145313 8.307493 9.275593 5.649941 6.815979 38 H 11.047878 9.056109 10.900357 7.038761 8.943676 39 H 9.459623 7.360725 9.483869 5.034962 8.086732 40 H 7.139325 6.438396 7.566553 2.776362 5.629823 41 H 3.369206 5.305022 4.174165 3.167979 4.521606 42 H 3.390749 8.057179 4.834901 6.932913 6.062103 43 H 2.135869 8.064406 4.148548 6.558735 4.572887 44 H 2.799364 5.152829 2.701368 3.637383 2.573018 45 H 4.103267 4.585111 3.798304 2.551289 3.016218 46 H 4.249019 7.400516 6.235333 2.668198 3.062462 47 H 4.431201 8.584745 6.843725 3.903106 2.516866 48 H 3.068444 7.892862 5.739129 3.761150 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315947 0.000000 38 H 4.714951 2.459014 0.000000 39 H 6.299190 4.958231 4.302891 0.000000 40 H 4.759164 4.298847 4.957966 2.474826 0.000000 41 H 8.218407 8.817406 10.107292 7.361399 5.456750 42 H 11.093871 12.251123 13.933721 11.599985 9.509235 43 H 9.721998 11.168121 13.144394 11.563659 9.248809 44 H 6.043238 7.113424 9.072554 8.321532 6.124895 45 H 4.824365 5.521356 7.348657 6.694414 4.615354 46 H 5.814202 6.882562 8.457419 6.374064 4.037186 47 H 5.374120 6.966558 8.862230 7.531998 5.144425 48 H 6.704065 8.114122 9.926234 8.087092 5.700886 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954081 2.524736 0.000000 44 H 4.463432 5.973434 4.521664 0.000000 45 H 4.568168 7.197295 6.080688 1.773292 0.000000 46 H 3.496252 6.398248 6.060299 4.768117 4.402127 47 H 4.898817 6.878406 5.989556 4.921026 4.819253 48 H 3.556980 5.136685 4.548900 4.420031 4.733869 46 47 48 46 H 0.000000 47 H 1.775890 0.000000 48 H 1.773903 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301962 0.0722031 0.0654630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2738773514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000002 -0.000025 0.000027 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3107 1725. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 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 0.000000820 -0.000000608 -0.000000726 2 9 0.000000023 0.000000041 0.000000168 3 9 0.000000362 0.000001384 0.000000869 4 8 -0.000000957 0.000000339 0.000001417 5 7 0.000001310 -0.000000471 0.000001438 6 7 -0.000001159 -0.000000537 0.000000373 7 7 -0.000001172 0.000000398 0.000000176 8 7 0.000001317 -0.000000662 0.000000452 9 7 -0.000000118 -0.000000564 0.000000267 10 6 -0.000001779 0.000000794 0.000001405 11 6 0.000000354 0.000002165 0.000000082 12 6 -0.000001049 0.000001733 0.000001061 13 6 0.000001453 -0.000002370 0.000000177 14 6 0.000000077 0.000000359 0.000000022 15 6 0.000000609 0.000000179 -0.000000834 16 6 -0.000001677 -0.000000682 -0.000000723 17 6 -0.000000396 -0.000001500 0.000000176 18 6 -0.000000320 0.000000011 -0.000001678 19 6 -0.000000758 0.000000172 -0.000000670 20 6 -0.000000326 -0.000000457 -0.000000610 21 6 -0.000000373 -0.000000882 0.000000769 22 6 -0.000001587 -0.000000228 0.000000077 23 6 0.000000354 -0.000000768 -0.000000550 24 6 0.000000345 -0.000000303 -0.000000397 25 6 0.000000411 -0.000000328 -0.000000421 26 6 -0.000000211 0.000001122 0.000000039 27 6 0.000000368 0.000000784 0.000000137 28 6 0.000001784 0.000000412 -0.000000411 29 6 0.000000008 0.000001160 0.000000722 30 6 0.000000408 0.000000574 -0.000000034 31 6 0.000000576 -0.000000642 -0.000000054 32 1 -0.000000899 0.000000514 0.000001162 33 1 -0.000000282 0.000000213 0.000000854 34 1 0.000000467 0.000000778 -0.000001463 35 1 0.000000307 -0.000000490 -0.000000450 36 1 -0.000000689 -0.000001026 -0.000000753 37 1 -0.000000528 -0.000001111 -0.000000467 38 1 -0.000000803 -0.000000869 -0.000000301 39 1 0.000000173 0.000000064 -0.000000272 40 1 0.000000357 -0.000000110 -0.000000124 41 1 0.000000449 0.000000727 0.000000354 42 1 0.000000732 0.000001039 0.000000246 43 1 0.000000408 0.000000377 0.000000035 44 1 -0.000000389 -0.000000324 0.000000523 45 1 -0.000000400 -0.000000467 -0.000000353 46 1 0.000000771 0.000000023 -0.000000327 47 1 0.000000905 -0.000000070 -0.000000746 48 1 0.000000726 0.000000108 -0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001657 RMS 0.000000317 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= -3.85D-10 DEPred=-3.20D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.60D-04 DXMaxT set to 5.39D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00294 0.00307 0.00360 0.00774 Eigenvalues --- 0.00953 0.01121 0.01375 0.01535 0.01630 Eigenvalues --- 0.01791 0.01872 0.02030 0.02057 0.02067 Eigenvalues --- 0.02129 0.02137 0.02170 0.02174 0.02174 Eigenvalues --- 0.02180 0.02203 0.02204 0.02209 0.02228 Eigenvalues --- 0.02234 0.02249 0.02257 0.02261 0.02317 Eigenvalues --- 0.02360 0.02466 0.02507 0.03095 0.04485 Eigenvalues --- 0.04615 0.04855 0.05205 0.05391 0.05555 Eigenvalues --- 0.05627 0.05850 0.06004 0.06462 0.07086 Eigenvalues --- 0.07282 0.08297 0.08342 0.09635 0.12730 Eigenvalues --- 0.14915 0.15293 0.15800 0.15923 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16011 Eigenvalues --- 0.16021 0.16040 0.16152 0.16646 0.18437 Eigenvalues --- 0.18923 0.19801 0.20536 0.21709 0.22066 Eigenvalues --- 0.22356 0.22811 0.22927 0.23389 0.23627 Eigenvalues --- 0.23946 0.24518 0.24854 0.24878 0.24968 Eigenvalues --- 0.25012 0.25072 0.25089 0.25838 0.26325 Eigenvalues --- 0.27251 0.28089 0.29108 0.29737 0.30383 Eigenvalues --- 0.31431 0.33037 0.33483 0.34445 0.34533 Eigenvalues --- 0.34569 0.34704 0.34781 0.34840 0.35327 Eigenvalues --- 0.35414 0.35437 0.35454 0.35482 0.35492 Eigenvalues --- 0.35671 0.35817 0.35854 0.35977 0.36109 Eigenvalues --- 0.38457 0.39405 0.41094 0.41610 0.42315 Eigenvalues --- 0.42894 0.44228 0.45390 0.45794 0.46419 Eigenvalues --- 0.46681 0.46792 0.46948 0.47633 0.47694 Eigenvalues --- 0.47958 0.48007 0.50156 0.50662 0.51978 Eigenvalues --- 0.53296 0.54147 0.55563 0.56536 0.59160 Eigenvalues --- 0.63174 0.64622 1.26131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.18107340D-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= 2.38289430D-03 Quartic linear search produced a step of 0.04336. Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 -0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R5 2.64892 -0.00000 -0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72901 0.00000 -0.00000 -0.00000 -0.00000 2.72901 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 -0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 -0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00001 0.00001 2.93743 R19 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.77728 0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70180 -0.00000 -0.00000 -0.00000 -0.00000 2.70180 R33 2.65062 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 -0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 -0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 -0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 0.00000 -0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 0.00000 -0.00000 0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 0.00000 -0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 -0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 0.00000 -0.00000 0.00000 0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A8 1.96194 -0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01218 0.00000 -0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 -0.00000 0.00000 2.15017 A12 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20832 0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90212 0.00000 0.00000 0.00000 0.00000 1.90212 A17 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91229 -0.00000 -0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89614 A21 1.91990 -0.00000 -0.00000 0.00000 0.00000 1.91990 A22 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 0.00000 -0.00000 0.00000 0.00000 1.86987 A24 1.90841 0.00000 -0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 0.00000 -0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92904 0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 -0.00000 -0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 0.00000 -0.00000 0.00000 0.00000 1.91125 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 -0.00000 -0.00000 0.00000 0.00000 1.88959 A33 1.92253 -0.00000 -0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 0.00000 -0.00000 0.00000 0.00000 1.89466 A38 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A39 1.98143 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.216378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962243 7.976473 6.689528 2 9 0 -2.018758 10.803902 2.789788 3 9 0 2.369915 9.382512 -0.061231 4 8 0 1.086286 8.435726 4.455823 5 7 0 1.114138 11.200291 5.100155 6 7 0 2.096287 10.928772 5.985892 7 7 0 2.723636 12.599183 4.592845 8 7 0 -0.483924 7.381188 6.490535 9 7 0 3.759231 4.203504 11.984445 10 6 0 3.034969 11.792306 5.639987 11 6 0 1.507038 12.193490 4.279043 12 6 0 -0.113068 10.439062 5.103835 13 6 0 -0.055372 9.197370 4.170507 14 6 0 -1.348492 8.336345 4.371875 15 6 0 -1.354727 7.108739 3.451424 16 6 0 -1.468033 7.891192 5.803582 17 6 0 -2.180914 7.281051 8.049391 18 6 0 -0.860351 7.035511 7.770729 19 6 0 2.978619 4.687916 11.271728 20 6 0 0.126798 6.442303 8.683741 21 6 0 -0.106212 6.378240 10.065418 22 6 0 0.822708 5.802398 10.916482 23 6 0 2.016641 5.281924 10.396581 24 6 0 2.264887 5.349324 9.019021 25 6 0 1.326688 5.924537 8.176026 26 6 0 0.058443 9.651184 2.719122 27 6 0 1.176166 9.303348 1.958992 28 6 0 1.283472 9.733301 0.644823 29 6 0 0.309823 10.510786 0.036324 30 6 0 -0.809798 10.865618 0.782226 31 6 0 -0.914500 10.434884 2.094897 32 1 0 3.977106 11.845192 6.168701 33 1 0 0.882107 12.584871 3.488375 34 1 0 0.932565 8.015378 5.323119 35 1 0 -2.212054 8.964393 4.134906 36 1 0 -2.730991 7.073143 8.955801 37 1 0 -1.014092 6.798822 10.485710 38 1 0 0.635830 5.759978 11.984147 39 1 0 3.189389 4.948451 8.617301 40 1 0 1.514638 5.971075 7.109254 41 1 0 1.956951 8.699818 2.404508 42 1 0 0.428949 10.828501 -0.993369 43 1 0 -1.603649 11.471426 0.359214 44 1 0 -0.937734 11.093520 4.815580 45 1 0 -0.268808 10.114815 6.134381 46 1 0 -0.466675 6.498848 3.631511 47 1 0 -2.242561 6.497878 3.634921 48 1 0 -1.359683 7.414526 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908410 0.000000 3 F 8.716743 5.423017 0.000000 4 O 4.646604 4.245612 4.790396 0.000000 5 N 5.434702 3.912793 5.614375 2.838796 0.000000 6 N 5.899144 5.211935 6.247680 3.094591 1.350138 7 N 7.621991 5.381853 5.668555 4.475943 2.191973 8 N 2.556565 5.269365 7.421276 2.778068 4.367209 9 N 9.351451 12.707955 13.185243 9.040823 10.165874 10 C 7.185309 5.885638 6.225215 4.057862 2.081224 11 C 6.600616 4.071863 5.242531 3.785377 1.347234 12 C 4.086143 3.019863 5.827471 2.423165 1.444132 13 C 4.035587 2.888289 4.880973 1.401745 2.498738 14 C 2.846965 3.006841 5.879920 2.438251 3.846703 15 C 3.717847 3.812208 5.601942 2.954362 5.055137 16 C 1.739205 4.227307 7.165886 2.938965 4.255884 17 C 1.715608 6.332471 9.534589 4.992154 5.908960 18 C 2.544082 6.352358 8.791054 4.091283 5.326910 19 C 8.191764 11.589752 12.281926 8.005221 9.163822 20 C 3.984059 7.639740 9.494785 4.771754 6.037829 21 C 4.701903 8.728064 10.849234 6.092853 7.028177 22 C 6.076149 9.956511 11.649946 6.981690 7.940519 23 C 6.766987 10.229368 11.238571 6.790039 7.993354 24 C 6.296931 9.322305 9.936228 5.633627 7.135514 25 C 4.981470 8.000735 8.994349 4.494861 6.110626 26 C 5.262445 2.376660 3.625666 2.355829 3.030436 27 C 6.423783 3.626213 2.347894 2.644808 3.670033 28 C 7.592826 4.080660 1.342357 4.030671 4.693689 29 C 7.835451 3.617979 2.350850 4.943758 5.173463 30 C 6.919277 2.344291 3.608545 4.795292 4.738992 31 C 5.598899 1.355889 4.067402 3.684257 3.705779 32 H 7.961960 6.960727 6.889116 4.786988 3.123183 33 H 6.801745 3.474895 5.006833 4.265331 2.137459 34 H 4.127725 4.785806 5.738141 0.975974 3.197867 35 H 2.839870 2.287028 6.227105 3.355819 4.122439 36 H 2.450607 7.241930 10.614108 6.056239 6.832596 37 H 4.426415 8.733684 11.373871 6.591705 7.273686 38 H 6.774360 10.817774 12.697281 8.002387 8.787214 39 H 7.122345 9.765808 9.780049 5.822545 7.467429 40 H 4.923439 7.382336 7.986568 3.646736 5.616189 41 H 6.563771 4.514628 2.591618 2.244036 3.772163 42 H 8.869113 4.506013 2.593668 5.987584 6.143187 43 H 7.357537 2.554524 4.508830 5.764845 5.471417 44 H 4.162488 2.314373 6.136072 3.360052 2.074261 45 H 3.483573 3.837116 6.773828 2.733712 2.039711 46 H 4.214582 4.653058 5.477053 2.615850 5.172954 47 H 3.469122 4.393879 6.577050 3.938318 5.960455 48 H 4.611264 3.474528 4.883869 3.352955 5.265917 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415598 6.412265 0.000000 9 N 9.163910 11.233683 7.634467 0.000000 10 C 1.321539 1.358118 5.706488 9.917994 0.000000 11 C 2.204555 1.320292 5.657992 11.326318 2.085112 12 C 2.428805 3.601961 3.378027 10.060799 3.468265 13 C 3.304998 4.412888 2.977366 10.027339 4.294563 14 C 4.603502 5.899393 2.479621 10.055865 5.724204 15 C 5.738091 6.934037 3.173125 10.363658 6.781965 16 C 4.686631 6.418812 1.304024 8.895302 5.960074 17 C 5.988184 8.017783 2.306477 7.761525 7.304936 18 C 5.204309 7.341550 1.378436 6.864124 6.506971 19 C 8.225986 10.356671 6.488661 1.162745 9.065982 20 C 5.593360 7.834932 2.462649 5.394575 6.807674 21 C 6.496220 8.755411 3.732072 4.832576 7.665740 22 C 7.225816 9.476191 4.877384 3.510011 8.283386 23 C 7.165711 9.366188 5.090868 2.592474 8.126946 24 C 6.352837 8.506582 4.251786 3.512791 7.315936 25 C 5.516461 7.703347 2.870720 4.835625 6.616678 26 C 4.056702 4.393721 4.435155 11.367465 4.687810 27 C 4.438981 4.493815 5.194755 11.540812 4.816615 28 C 5.533249 5.086672 6.544347 12.856713 5.679693 29 C 6.226037 5.563253 7.216735 13.944096 6.361585 30 C 5.960492 5.478250 6.695688 13.811209 6.264091 31 C 4.944554 4.915279 5.369552 12.588766 5.478008 32 H 2.100172 2.150119 6.319153 9.605506 1.081645 33 H 3.233340 2.147390 6.160951 12.276333 3.145220 34 H 3.206459 4.975188 1.942035 8.178856 4.334246 35 H 5.083969 6.146743 3.322944 10.951601 6.147651 36 H 6.854841 8.906484 3.349886 7.715601 8.155453 37 H 6.854145 9.074175 4.072058 5.636176 8.050516 38 H 8.051610 10.284211 5.836261 3.489734 9.077070 39 H 6.624456 8.657186 4.892298 3.495329 7.465025 40 H 5.116543 7.192065 2.522991 5.650663 6.193293 41 H 4.220660 4.536703 4.938853 10.735001 4.603687 42 H 7.176362 6.293385 8.290122 14.946740 7.191779 43 H 6.755999 6.157992 7.454993 14.721724 7.036072 44 H 3.256080 3.965130 4.097906 10.996655 4.117076 45 H 2.505644 4.183675 2.765111 9.240777 3.738094 46 H 5.633481 6.950995 2.992129 9.638380 6.657040 47 H 6.632155 7.925064 3.468078 10.535663 7.739740 48 H 6.093876 6.953586 4.181053 11.328292 6.997151 11 12 13 14 15 11 C 0.000000 12 C 2.526468 0.000000 13 C 3.380774 1.554423 0.000000 14 C 4.800025 2.546264 1.566549 0.000000 15 C 5.893161 3.919596 2.562769 1.534369 0.000000 16 C 5.448397 2.969380 2.523618 1.504073 2.481476 17 C 7.207536 4.788040 4.820369 3.915443 4.674781 18 C 6.663419 4.388043 4.275889 3.671874 4.348122 19 C 10.363244 8.982044 8.942461 8.924286 9.262582 20 C 7.374454 5.370972 5.290828 4.935186 5.478704 21 C 8.360732 6.411524 6.534528 6.147671 6.770328 22 C 9.239586 7.494077 7.602962 7.346214 7.885102 23 C 9.244118 7.690572 7.641201 7.546568 7.933384 24 C 8.359686 6.847539 6.610534 6.601119 6.869883 25 C 7.383683 5.647318 5.354037 5.238795 5.560053 26 C 3.315886 2.517345 1.524933 2.537689 2.999558 27 C 3.720891 3.583574 2.533518 3.623672 3.667299 28 C 4.394323 4.725591 3.809222 4.771755 4.661055 29 C 4.718631 5.085632 4.353148 5.125936 5.099761 30 C 4.399853 4.398146 3.851319 4.424138 4.640658 31 C 3.705001 3.113843 2.564703 3.126795 3.619006 32 H 3.129434 4.454286 5.221553 6.625902 7.631909 33 H 1.081144 2.864363 3.580409 4.879151 5.915473 34 H 4.344736 2.648713 1.923965 2.492209 3.091431 35 H 4.927422 2.742119 2.169522 1.093772 2.155367 36 H 8.127171 5.746353 5.879653 4.951702 5.673935 37 H 8.601236 6.559556 6.823048 6.313064 7.049345 38 H 10.075599 8.354243 8.564251 8.277794 8.865034 39 H 8.610539 7.307358 6.953831 7.077700 7.211250 40 H 6.835832 5.160818 4.637903 4.613595 4.786153 41 H 3.990244 3.820513 2.723188 3.863755 3.820311 42 H 5.551919 6.133624 5.436982 6.177054 6.064183 43 H 5.055968 5.079275 4.700473 5.098558 5.353201 44 H 2.733992 1.091549 2.188622 2.822696 4.232409 45 H 3.304057 1.091520 2.178087 2.726738 4.173005 46 H 6.061665 4.221145 2.782393 2.168441 1.092262 47 H 6.849407 4.714380 3.515381 2.173113 1.093193 48 H 5.880349 4.242618 2.829503 2.174592 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612760 5.701393 0.000000 20 C 3.596954 2.536027 1.469676 4.231836 0.000000 21 C 4.723010 3.030482 2.503263 3.718677 1.402651 22 C 5.979322 4.407762 3.774786 2.452799 2.424644 23 C 6.328260 5.208194 4.271679 1.429731 2.802108 24 C 5.543901 4.943370 3.764116 2.453887 2.424551 25 C 4.160131 3.762904 2.486296 3.720414 1.401997 26 C 3.865436 6.248522 5.762349 10.310603 6.773350 27 C 4.875125 7.242419 6.562528 10.548843 7.383021 28 C 6.130004 8.534819 7.915339 11.885308 8.763148 29 C 6.579082 8.991341 8.559666 12.933004 9.558445 30 C 5.873202 8.218319 7.969407 12.749343 9.103673 31 C 4.531127 6.856127 6.616173 11.506444 7.774180 32 H 6.739211 7.892375 7.007175 8.846720 7.095174 33 H 5.737069 7.636457 7.222888 11.284406 8.080436 34 H 2.451355 4.203040 3.188335 7.116480 3.797052 35 H 2.118916 4.261197 4.332078 9.806405 5.702899 36 H 3.492957 1.080458 2.214748 6.607002 2.939206 37 H 4.829251 2.744025 2.729612 4.584265 2.162366 38 H 6.867874 5.072476 4.649562 2.673110 3.408425 39 H 6.186140 5.882491 4.633886 2.675497 3.408149 40 H 3.779942 4.031998 2.685358 4.595207 2.151085 41 H 4.892658 7.141396 6.285176 9.786049 6.919147 42 H 7.643617 10.058196 9.636311 13.951352 10.629040 43 H 6.517485 8.776748 8.669509 13.641706 9.878475 44 H 3.392974 5.151500 5.020591 9.902092 6.142452 45 H 2.547954 3.918371 3.536902 8.147966 4.488105 46 H 2.767532 4.802928 4.192387 8.574522 5.087281 47 H 2.691525 4.483827 4.393684 9.426425 5.577412 48 H 3.436166 5.707990 5.404843 10.243089 6.527675 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386264 0.000000 26 C 8.044088 9.088122 9.048113 7.941230 6.728607 27 C 8.712915 9.623835 9.384623 8.164780 7.077466 28 C 10.096300 11.007783 10.744724 9.503138 8.439643 29 C 10.855126 11.866331 11.729841 10.542857 9.398003 30 C 10.334856 11.445716 11.471801 10.379210 9.145881 31 C 8.979917 10.114256 10.201105 9.160509 7.895967 32 H 7.857827 8.307045 8.049527 7.297419 6.790304 33 H 9.097062 10.058937 10.116497 9.211583 8.156701 34 H 5.123346 6.016232 5.864044 4.747907 3.558936 35 H 6.803950 8.074513 8.405416 7.547603 6.172040 36 H 2.933190 4.252980 5.274877 5.285296 4.288602 37 H 1.085256 2.133602 3.390319 3.873490 3.402685 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143982 1.084202 41 H 8.266554 9.062850 8.692456 7.421080 6.435047 42 H 11.932644 12.932954 12.767782 11.560278 10.437079 43 H 11.063149 12.226242 12.335525 11.288843 10.022844 44 H 7.105357 8.265357 8.581990 7.805223 6.567998 45 H 5.426001 6.531220 6.837139 6.119696 4.926699 46 H 6.445125 7.430904 7.308483 6.148829 4.919207 47 H 6.777137 7.930995 8.083278 7.115110 5.804299 48 H 7.833739 8.935994 8.936166 7.821938 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395740 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386631 0.000000 30 C 2.445457 2.787386 2.383863 1.391340 0.000000 31 C 1.396589 2.381119 2.725071 2.396341 1.385496 32 H 5.662966 5.659318 6.498383 7.268814 7.272423 33 H 3.142720 3.632337 4.047016 4.067677 3.625137 34 H 3.196991 3.610479 4.996084 5.879207 5.637323 35 H 2.762478 4.040981 4.999060 5.054659 4.101395 36 H 7.302288 8.318354 9.605452 10.031003 9.213098 37 H 8.343033 9.152858 10.522977 11.167861 10.523221 38 H 10.065563 10.646650 12.032747 12.861840 12.395178 39 H 8.167438 8.206782 9.491455 10.623777 10.601640 40 H 5.910750 6.143599 7.483091 8.490401 8.330117 41 H 2.146721 1.082755 2.148989 3.406014 3.870063 42 H 3.912281 3.406004 2.147870 1.084159 2.165320 43 H 3.412476 3.871334 3.382029 2.165286 1.084501 44 H 2.732734 3.979118 4.917232 4.973657 4.041813 45 H 3.462086 4.492249 5.717550 6.138233 5.431569 46 H 3.323466 3.655334 4.737616 5.442791 5.225404 47 H 4.009569 4.729386 5.642832 5.963892 5.409975 48 H 2.667219 3.192923 3.930895 4.239366 3.851916 31 32 33 34 35 31 C 0.000000 32 H 6.520173 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437012 4.965049 4.924337 0.000000 35 H 2.829776 7.123274 4.806215 3.493009 0.000000 36 H 7.853213 8.691314 8.563081 5.244600 5.204531 37 H 9.145306 8.307495 9.275593 5.649941 6.815976 38 H 11.047875 9.056123 10.900364 7.038762 8.943674 39 H 9.459631 7.360786 9.483899 5.034971 8.086733 40 H 7.139333 6.438450 7.566581 2.776376 5.629825 41 H 3.369205 5.305050 4.174170 3.167983 4.521601 42 H 3.390748 8.057191 4.834896 6.932916 6.062096 43 H 2.135870 8.064408 4.148542 6.558735 4.572879 44 H 2.799367 5.152824 2.701374 3.637385 2.573013 45 H 4.103266 4.585103 3.798306 2.551290 3.016219 46 H 4.249013 7.400535 6.235333 2.668197 3.062461 47 H 4.431189 8.584757 6.843720 3.903107 2.516865 48 H 3.068434 7.892871 5.739121 3.761148 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315949 0.000000 38 H 4.714951 2.459014 0.000000 39 H 6.299191 4.958233 4.302893 0.000000 40 H 4.759166 4.298848 4.957968 2.474825 0.000000 41 H 8.218413 8.817410 10.107299 7.361417 5.456768 42 H 11.093869 12.251121 13.933723 11.600000 9.509249 43 H 9.721990 11.168113 13.144389 11.563668 9.248817 44 H 6.043231 7.113414 9.072548 8.321545 6.124910 45 H 4.824368 5.521352 7.348656 6.694427 4.615371 46 H 5.814207 6.882565 8.457421 6.374059 4.037182 47 H 5.374128 6.966564 8.862234 7.531992 5.144420 48 H 6.704070 8.114124 9.926236 8.087090 5.700885 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973436 4.521665 0.000000 45 H 4.568170 7.197293 6.080686 1.773291 0.000000 46 H 3.496250 6.398247 6.060295 4.768116 4.402128 47 H 4.898811 6.878396 5.989544 4.921022 4.819256 48 H 3.556970 5.136676 4.548892 4.420028 4.733869 46 47 48 46 H 0.000000 47 H 1.775890 0.000000 48 H 1.773903 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301962 0.0722029 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2728775365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000008 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1331 705. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 0.000000079 -0.000000855 -0.000000852 2 9 -0.000000047 0.000000008 -0.000000157 3 9 0.000000875 0.000001201 0.000000523 4 8 -0.000000009 0.000000356 0.000000639 5 7 -0.000000486 0.000000071 0.000000388 6 7 -0.000000547 0.000000344 0.000000544 7 7 -0.000000488 0.000000318 0.000001177 8 7 0.000000212 -0.000000507 -0.000000236 9 7 -0.000000262 -0.000000393 0.000000032 10 6 -0.000000493 0.000000872 0.000001066 11 6 -0.000000377 0.000000647 0.000000797 12 6 -0.000000809 0.000000038 0.000000318 13 6 0.000000060 -0.000000258 -0.000000014 14 6 0.000000044 0.000000206 -0.000000172 15 6 0.000000741 -0.000000009 -0.000000571 16 6 -0.000000058 -0.000000348 -0.000000699 17 6 -0.000000307 -0.000001067 -0.000000315 18 6 -0.000000212 -0.000000273 -0.000000760 19 6 -0.000000461 -0.000000155 -0.000000233 20 6 -0.000000165 -0.000000587 -0.000000280 21 6 -0.000000391 -0.000000837 -0.000000126 22 6 -0.000000575 -0.000000704 -0.000000209 23 6 -0.000000166 -0.000000493 -0.000000349 24 6 0.000000207 -0.000000236 0.000000043 25 6 0.000000043 -0.000000194 -0.000000267 26 6 0.000000191 0.000000402 0.000000345 27 6 0.000000408 0.000000746 0.000000257 28 6 0.000000716 0.000000836 0.000000500 29 6 0.000000428 0.000000875 0.000000302 30 6 0.000000469 0.000000478 -0.000000013 31 6 0.000000434 0.000000097 0.000000301 32 1 -0.000000844 0.000000584 0.000001126 33 1 -0.000000450 0.000000369 0.000000698 34 1 0.000000293 0.000000435 -0.000000710 35 1 0.000000108 -0.000000443 -0.000000405 36 1 -0.000000364 -0.000001092 -0.000000849 37 1 -0.000000575 -0.000001082 -0.000000521 38 1 -0.000000673 -0.000000934 -0.000000387 39 1 0.000000128 0.000000097 -0.000000085 40 1 0.000000210 0.000000005 -0.000000200 41 1 0.000000617 0.000000717 0.000000307 42 1 0.000000670 0.000001019 0.000000374 43 1 0.000000347 0.000000396 0.000000088 44 1 -0.000000338 -0.000000151 0.000000210 45 1 -0.000000339 -0.000000420 0.000000038 46 1 0.000000679 0.000000052 -0.000000451 47 1 0.000000723 -0.000000229 -0.000000733 48 1 0.000000750 0.000000097 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001201 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000813 RMS 0.000000111 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 20 DE= -5.18D-11 DEPred=-5.22D-11 R= 9.94D-01 Trust test= 9.94D-01 RLast= 4.94D-05 DXMaxT set to 5.39D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00232 0.00262 0.00305 0.00350 0.00775 Eigenvalues --- 0.00955 0.01116 0.01364 0.01539 0.01617 Eigenvalues --- 0.01791 0.01876 0.02029 0.02057 0.02067 Eigenvalues --- 0.02129 0.02138 0.02174 0.02174 0.02176 Eigenvalues --- 0.02181 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02234 0.02249 0.02257 0.02261 0.02321 Eigenvalues --- 0.02366 0.02462 0.02506 0.03082 0.04442 Eigenvalues --- 0.04617 0.04852 0.05212 0.05474 0.05569 Eigenvalues --- 0.05619 0.05957 0.06044 0.06469 0.07107 Eigenvalues --- 0.07303 0.08301 0.08330 0.09612 0.12730 Eigenvalues --- 0.15046 0.15341 0.15789 0.15924 0.15990 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16006 Eigenvalues --- 0.16018 0.16041 0.16164 0.16571 0.18499 Eigenvalues --- 0.18932 0.19815 0.20639 0.21741 0.22048 Eigenvalues --- 0.22388 0.22910 0.23038 0.23345 0.23643 Eigenvalues --- 0.23949 0.24235 0.24586 0.24894 0.24941 Eigenvalues --- 0.25011 0.25038 0.25085 0.25842 0.26409 Eigenvalues --- 0.27036 0.28047 0.29125 0.29798 0.30362 Eigenvalues --- 0.31343 0.33064 0.33565 0.34451 0.34538 Eigenvalues --- 0.34573 0.34682 0.34780 0.34873 0.35326 Eigenvalues --- 0.35414 0.35440 0.35454 0.35485 0.35492 Eigenvalues --- 0.35670 0.35835 0.35865 0.35969 0.36189 Eigenvalues --- 0.38442 0.39508 0.41015 0.41613 0.42290 Eigenvalues --- 0.42827 0.44264 0.45380 0.45393 0.46267 Eigenvalues --- 0.46741 0.46803 0.47033 0.47583 0.47757 Eigenvalues --- 0.47960 0.48008 0.49883 0.50819 0.52054 Eigenvalues --- 0.53129 0.53961 0.54715 0.56120 0.59003 Eigenvalues --- 0.62880 0.64453 1.26048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.31497229D-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= 2.31581630D-03 Quartic linear search produced a step of -0.01795. Iteration 1 RMS(Cart)= 0.00005032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 -0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.54590 0.00000 -0.00000 0.00000 0.00000 2.54590 R9 2.72901 0.00000 0.00000 0.00000 0.00000 2.72901 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 -0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 0.00000 -0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R18 2.93743 -0.00000 -0.00000 0.00000 0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 -0.00000 -0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 -0.00000 0.00000 0.00000 2.89954 R24 2.84229 -0.00000 -0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 -0.00000 -0.00000 0.00000 0.00000 2.06408 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 -0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 -0.00000 -0.00000 -0.00000 2.04177 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 -0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 -0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 -0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 -0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 -0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 -0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 0.00000 -0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 -0.00000 0.00000 0.00000 1.56342 A2 1.86149 0.00000 -0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 0.00000 -0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 -0.00000 -0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 -0.00000 0.00000 0.00000 2.15018 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 -0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90212 0.00000 -0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 A18 1.92668 0.00000 -0.00000 0.00000 0.00000 1.92669 A19 1.91229 -0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89614 0.00000 0.00000 0.00000 0.00000 1.89614 A21 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A23 1.86987 -0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A27 1.94549 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 0.00000 -0.00000 0.00000 0.00000 1.92905 A29 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91125 -0.00000 -0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 0.00000 -0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 0.00000 0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 0.00000 -0.00000 0.00000 0.00000 1.93055 A36 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 -0.00000 -0.00000 0.00000 0.00000 1.89466 A38 1.89002 0.00000 -0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 -0.00000 -0.00000 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2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A59 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09119 0.00000 -0.00000 0.00000 0.00000 2.09119 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08154 -0.00000 -0.00000 0.00000 0.00000 2.08154 A65 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A66 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09895 A67 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A68 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A69 2.09527 0.00000 -0.00000 0.00000 0.00000 2.09527 A70 2.08552 0.00000 0.00000 -0.00000 -0.00000 2.08552 A71 2.10239 -0.00000 -0.00000 -0.00000 -0.00000 2.10239 A72 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A73 2.07603 0.00000 -0.00000 0.00000 0.00000 2.07603 A74 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A75 2.06323 -0.00000 -0.00000 0.00000 0.00000 2.06323 A76 2.09896 0.00000 0.00000 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1.01589 D46 -3.13745 -0.00000 -0.00000 -0.00001 -0.00001 -3.13746 D47 -1.07381 -0.00000 -0.00000 -0.00001 -0.00001 -1.07382 D48 -0.01766 0.00000 -0.00000 0.00000 0.00000 -0.01766 D49 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D50 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 D51 -1.05963 -0.00000 0.00000 -0.00000 -0.00000 -1.05963 D52 -2.11445 0.00000 0.00000 0.00000 0.00000 -2.11445 D53 1.04353 0.00000 0.00000 0.00000 0.00000 1.04353 D54 1.00394 0.00000 -0.00000 -0.00000 -0.00000 1.00394 D55 3.10009 -0.00000 -0.00000 -0.00000 -0.00000 3.10009 D56 -1.09069 -0.00000 -0.00000 -0.00000 -0.00000 -1.09069 D57 -1.13614 0.00000 -0.00000 -0.00000 -0.00000 -1.13615 D58 0.96001 -0.00000 0.00000 -0.00000 -0.00000 0.96000 D59 3.05241 -0.00000 0.00000 -0.00000 -0.00000 3.05241 D60 3.08241 0.00000 0.00000 -0.00000 -0.00000 3.08241 D61 -1.10462 0.00000 0.00000 -0.00000 -0.00000 -1.10462 D62 0.98778 0.00000 0.00000 -0.00000 -0.00000 0.98778 D63 2.35781 0.00000 0.00000 0.00004 0.00004 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-3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.170032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962263 7.976436 6.689519 2 9 0 -2.018756 10.803924 2.789791 3 9 0 2.369897 9.382485 -0.061236 4 8 0 1.086271 8.435717 4.455815 5 7 0 1.114159 11.200270 5.100159 6 7 0 2.096297 10.928737 5.985906 7 7 0 2.723691 12.599125 4.592853 8 7 0 -0.483932 7.381202 6.490537 9 7 0 3.759261 4.203570 11.984449 10 6 0 3.034999 11.792250 5.640003 11 6 0 1.507086 12.193456 4.279044 12 6 0 -0.113061 10.439063 5.103835 13 6 0 -0.055381 9.197371 4.170506 14 6 0 -1.348509 8.336357 4.371879 15 6 0 -1.354762 7.108756 3.451420 16 6 0 -1.468046 7.891195 5.803583 17 6 0 -2.180931 7.281015 8.049380 18 6 0 -0.860360 7.035505 7.770726 19 6 0 2.978643 4.687970 11.271731 20 6 0 0.126795 6.442310 8.683739 21 6 0 -0.106247 6.378178 10.065408 22 6 0 0.822681 5.802351 10.916473 23 6 0 2.016656 5.281961 10.396582 24 6 0 2.264934 5.349429 9.019032 25 6 0 1.326725 5.924625 8.176035 26 6 0 0.058433 9.651185 2.719121 27 6 0 1.176151 9.303336 1.958990 28 6 0 1.283459 9.733286 0.644820 29 6 0 0.309818 10.510783 0.036323 30 6 0 -0.809798 10.865627 0.782227 31 6 0 -0.914502 10.434894 2.094898 32 1 0 3.977133 11.845119 6.168724 33 1 0 0.882170 12.584843 3.488369 34 1 0 0.932554 8.015376 5.323114 35 1 0 -2.212067 8.964414 4.134919 36 1 0 -2.731012 7.073091 8.955784 37 1 0 -1.014160 6.798692 10.485695 38 1 0 0.635777 5.759878 11.984131 39 1 0 3.189467 4.948621 8.617318 40 1 0 1.514701 5.971215 7.109270 41 1 0 1.956930 8.699796 2.404504 42 1 0 0.428944 10.828496 -0.993371 43 1 0 -1.603644 11.471443 0.359216 44 1 0 -0.937715 11.093536 4.815579 45 1 0 -0.268809 10.114816 6.134379 46 1 0 -0.466712 6.498857 3.631496 47 1 0 -2.242598 6.497901 3.634923 48 1 0 -1.359726 7.414549 2.402362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908439 0.000000 3 F 8.716742 5.423017 0.000000 4 O 4.646612 4.245613 4.790388 0.000000 5 N 5.434739 3.912806 5.614377 2.838787 0.000000 6 N 5.899168 5.211947 6.247695 3.094589 1.350138 7 N 7.622029 5.381875 5.668553 4.475923 2.191973 8 N 2.556564 5.269367 7.421267 2.778063 4.367187 9 N 9.351453 12.707945 13.185220 9.040811 10.165815 10 C 7.185337 5.885655 6.225228 4.057851 2.081225 11 C 6.600661 4.071883 5.242522 3.785358 1.347234 12 C 4.086182 3.019867 5.827469 2.423164 1.444132 13 C 4.035600 2.888291 4.880971 1.401745 2.498737 14 C 2.846964 3.006845 5.879918 2.438252 3.846703 15 C 3.717823 3.812204 5.601936 2.954366 5.055136 16 C 1.739205 4.227317 7.165881 2.938966 4.255886 17 C 1.715608 6.332493 9.534585 4.992160 5.908983 18 C 2.544082 6.352367 8.791047 4.091284 5.326905 19 C 8.191766 11.589744 12.281905 8.005210 9.163767 20 C 3.984060 7.639744 9.494774 4.771751 6.037807 21 C 4.701902 8.728088 10.849243 6.092873 7.028204 22 C 6.076149 9.956528 11.649950 6.981704 7.940528 23 C 6.766989 10.229364 11.238552 6.790030 7.993308 24 C 6.296934 9.322282 9.936188 5.633593 7.135417 25 C 4.981473 8.000714 8.994311 4.494823 6.110533 26 C 5.262456 2.376660 3.625666 2.355826 3.030440 27 C 6.423787 3.626213 2.347894 2.644802 3.670034 28 C 7.592830 4.080660 1.342357 4.030664 4.693693 29 C 7.835461 3.617979 2.350851 4.943752 5.173471 30 C 6.919294 2.344291 3.608546 4.795288 4.739002 31 C 5.598918 1.355889 4.067402 3.684255 3.705788 32 H 7.961982 6.960744 6.889135 4.786979 3.123184 33 H 6.801797 3.474918 5.006808 4.265309 2.137459 34 H 4.127733 4.785808 5.738133 0.975973 3.197849 35 H 2.839873 2.287036 6.227109 3.355820 4.122441 36 H 2.450605 7.241953 10.614105 6.056246 6.832626 37 H 4.426414 8.733729 11.373899 6.591746 7.273762 38 H 6.774359 10.817802 12.697296 8.002413 8.787251 39 H 7.122349 9.765768 9.779988 5.822489 7.467290 40 H 4.923445 7.382296 7.986506 3.646663 5.616046 41 H 6.563769 4.514629 2.591617 2.244028 3.772160 42 H 8.869122 4.506013 2.593669 5.987578 6.143195 43 H 7.357558 2.554524 4.508830 5.764841 5.471429 44 H 4.162542 2.314377 6.136067 3.360052 2.074263 45 H 3.483611 3.837115 6.773827 2.733715 2.039711 46 H 4.214560 4.653053 5.477037 2.615853 5.172950 47 H 3.469083 4.393880 6.577046 3.938320 5.960454 48 H 4.611242 3.474519 4.883869 3.352962 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263717 0.000000 8 N 4.415568 6.412236 0.000000 9 N 9.163833 11.233585 7.634467 0.000000 10 C 1.321539 1.358118 5.706455 9.917893 0.000000 11 C 2.204554 1.320292 5.657971 11.326244 2.085113 12 C 2.428805 3.601962 3.378018 10.060770 3.468267 13 C 3.305001 4.412885 2.977360 10.027325 4.294563 14 C 4.603499 5.899392 2.479623 10.055867 5.724201 15 C 5.738091 6.934032 3.173138 10.363682 6.781963 16 C 4.686624 6.418811 1.304024 8.895303 5.960067 17 C 5.988195 8.017805 2.306477 7.761528 7.304948 18 C 5.204292 7.341537 1.378437 6.864125 6.506952 19 C 8.225913 10.356581 6.488662 1.162745 9.065887 20 C 5.593324 7.834896 2.462649 5.394576 6.807631 21 C 6.496239 8.755432 3.732078 4.832575 7.665755 22 C 7.225816 9.476188 4.877388 3.510010 8.283379 23 C 7.165646 9.366112 5.090868 2.592474 8.126864 24 C 6.352714 8.506446 4.251782 3.512791 7.315790 25 C 5.516343 7.703224 2.870714 4.835626 6.616546 26 C 4.056712 4.393725 4.435150 11.367450 4.687820 27 C 4.438993 4.493812 5.194747 11.540793 4.816625 28 C 5.533265 5.086675 6.544340 12.856693 5.679708 29 C 6.226054 5.563266 7.216731 13.944078 6.361604 30 C 5.960508 5.478269 6.695686 13.811194 6.264112 31 C 4.944567 4.915295 5.369550 12.588752 5.478024 32 H 2.100172 2.150119 6.319116 9.605384 1.081645 33 H 3.233339 2.147391 6.160936 12.276268 3.145220 34 H 3.206441 4.975159 1.942032 8.178845 4.334221 35 H 5.083967 6.146750 3.322943 10.951599 6.147653 36 H 6.854859 8.906514 3.349886 7.715607 8.155473 37 H 6.854218 9.074257 4.072069 5.636175 8.050592 38 H 8.051641 10.284244 5.836267 3.489734 9.077099 39 H 6.624284 8.656990 4.892291 3.495330 7.464819 40 H 5.116369 7.191885 2.522980 5.650662 6.193101 41 H 4.220669 4.536691 4.938842 10.734980 4.603690 42 H 7.176379 6.293400 8.290118 14.946720 7.191801 43 H 6.756015 6.158017 7.454993 14.721710 7.036096 44 H 3.256079 3.965135 4.097905 10.996631 4.117079 45 H 2.505641 4.183676 2.765099 9.240751 3.738093 46 H 5.633481 6.950982 2.992147 9.638413 6.657033 47 H 6.632152 7.925061 3.468092 10.535694 7.739736 48 H 6.093882 6.953587 4.181065 11.328318 6.997156 11 12 13 14 15 11 C 0.000000 12 C 2.526469 0.000000 13 C 3.380771 1.554423 0.000000 14 C 4.800026 2.546265 1.566548 0.000000 15 C 5.893158 3.919597 2.562769 1.534369 0.000000 16 C 5.448401 2.969388 2.523620 1.504073 2.481474 17 C 7.207564 4.788068 4.820379 3.915443 4.674769 18 C 6.663415 4.388049 4.275891 3.671875 4.348126 19 C 10.363177 8.982017 8.942449 8.924288 9.262605 20 C 7.374430 5.370967 5.290825 4.935188 5.478715 21 C 8.360759 6.411556 6.534547 6.147679 6.770330 22 C 9.239593 7.494096 7.602974 7.346221 7.885110 23 C 9.244062 7.690551 7.641191 7.546570 7.933405 24 C 8.359576 6.847482 6.610501 6.601117 6.869915 25 C 7.383583 5.647260 5.354003 5.238791 5.560083 26 C 3.315886 2.517344 1.524932 2.537689 2.999554 27 C 3.720882 3.583573 2.533516 3.623670 3.667295 28 C 4.394318 4.725591 3.809221 4.771754 4.661049 29 C 4.718636 5.085632 4.353147 5.125936 5.099755 30 C 4.399865 4.398147 3.851319 4.424140 4.640653 31 C 3.705013 3.113844 2.564703 3.126797 3.619002 32 H 3.129434 4.454287 5.221554 6.625898 7.631906 33 H 1.081144 2.864365 3.580403 4.879155 5.915468 34 H 4.344712 2.648708 1.923963 2.492213 3.091442 35 H 4.927432 2.742119 2.169523 1.093772 2.155367 36 H 8.127207 5.746386 5.879664 4.951701 5.673918 37 H 8.601318 6.559627 6.823088 6.313078 7.049338 38 H 10.075637 8.354281 8.564275 8.277803 8.865036 39 H 8.610381 7.307271 6.953780 7.077693 7.211290 40 H 6.835680 5.160722 4.637842 4.613587 4.786197 41 H 3.990228 3.820510 2.723185 3.863751 3.820307 42 H 5.551924 6.133624 5.436981 6.177054 6.064177 43 H 5.055986 5.079277 4.700473 5.098560 5.353196 44 H 2.733998 1.091549 2.188624 2.822703 4.232413 45 H 3.304060 1.091520 2.178086 2.726734 4.173004 46 H 6.061654 4.221146 2.782391 2.168441 1.092262 47 H 6.849406 4.714381 3.515381 2.173113 1.093193 48 H 5.880348 4.242619 2.829505 2.174592 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723015 3.030479 2.503264 3.718677 1.402651 22 C 5.979326 4.407761 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543900 4.943376 3.764118 2.453887 2.424551 25 C 4.160129 3.762910 2.486297 3.720414 1.401997 26 C 3.865437 6.248529 5.762349 10.310589 6.773346 27 C 4.875122 7.242419 6.562523 10.548825 7.383012 28 C 6.130002 8.534820 7.915335 11.885289 8.763140 29 C 6.579083 8.991347 8.559665 12.932987 9.558440 30 C 5.873206 8.218331 7.969411 12.749330 9.103672 31 C 4.531132 6.856140 6.616177 11.506432 7.774179 32 H 6.739200 7.892381 7.007149 8.846606 7.095122 33 H 5.737078 7.636492 7.222891 11.284348 8.080419 34 H 2.451357 4.203047 3.188337 7.116470 3.797050 35 H 2.118917 4.261198 4.332078 9.806402 5.702898 36 H 3.492957 1.080458 2.214749 6.607008 2.939209 37 H 4.829260 2.744016 2.729614 4.584263 2.162367 38 H 6.867879 5.072472 4.649563 2.673110 3.408425 39 H 6.186136 5.882499 4.633886 2.675498 3.408149 40 H 3.779937 4.032007 2.685359 4.595206 2.151086 41 H 4.892651 7.141391 6.285167 9.786028 6.919135 42 H 7.643617 10.058201 9.636310 13.951334 10.629035 43 H 6.517491 8.776763 8.669515 13.641694 9.878476 44 H 3.392991 5.151541 5.020607 9.902071 6.142454 45 H 2.547958 3.918402 3.536908 8.147943 4.488100 46 H 2.767532 4.802917 4.192395 8.574553 5.087299 47 H 2.691521 4.483804 4.393685 9.426454 5.577424 48 H 3.436165 5.707978 5.404847 10.243113 6.527686 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044105 9.088133 9.048102 7.941198 6.728575 27 C 8.712928 9.623842 9.384608 8.164743 7.077429 28 C 10.096312 11.007789 10.744708 9.503101 8.439607 29 C 10.855141 11.866340 11.729827 10.542823 9.397971 30 C 10.334875 11.445728 11.471791 10.379180 9.145853 31 C 8.979936 10.114269 10.201096 9.160480 7.895939 32 H 7.857836 8.307029 8.049429 7.297252 6.790156 33 H 9.097093 10.058949 10.116450 9.211487 8.156614 34 H 5.123366 6.016245 5.864035 4.747875 3.558899 35 H 6.803955 8.074516 8.405414 7.547597 6.172033 36 H 2.933183 4.252977 5.274883 5.285308 4.288614 37 H 1.085256 2.133600 3.390318 3.873490 3.402685 38 H 2.148113 1.084727 2.157670 3.407995 3.873777 39 H 3.873283 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143981 1.084201 41 H 8.266563 9.062854 8.692438 7.421038 6.435006 42 H 11.932659 12.932963 12.767768 11.560244 10.437047 43 H 11.063169 12.226255 12.335517 11.288816 10.022819 44 H 7.105396 8.265381 8.581976 7.805174 6.567952 45 H 5.426037 6.531242 6.837120 6.119640 4.926641 46 H 6.445132 7.430918 7.308512 6.148871 4.919247 47 H 6.777129 7.930995 8.083303 7.115157 5.804344 48 H 7.833744 8.936003 8.936187 7.821969 6.540045 26 27 28 29 30 26 C 0.000000 27 C 1.395740 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662978 5.659331 6.498403 7.268838 7.272446 33 H 3.142712 3.632316 4.046997 4.067670 3.625144 34 H 3.196989 3.610473 4.996077 5.879202 5.637320 35 H 2.762482 4.040984 4.999066 5.054666 4.101403 36 H 7.302296 8.318355 9.605454 10.031010 9.213111 37 H 8.343071 9.152891 10.523009 11.167897 10.523261 38 H 10.065585 10.646669 12.032766 12.861861 12.395202 39 H 8.167387 8.206724 9.491397 10.623724 10.601592 40 H 5.910694 6.143536 7.483032 8.490348 8.330069 41 H 2.146721 1.082755 2.148989 3.406014 3.870063 42 H 3.912280 3.406004 2.147870 1.084159 2.165320 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732731 3.979113 4.917227 4.973653 4.041810 45 H 3.462085 4.492248 5.717549 6.138232 5.431567 46 H 3.323458 3.655322 4.737602 5.442777 5.225392 47 H 4.009568 4.729383 5.642829 5.963889 5.409974 48 H 2.667218 3.192924 3.930894 4.239361 3.851908 31 32 33 34 35 31 C 0.000000 32 H 6.520191 0.000000 33 H 3.129229 4.160564 0.000000 34 H 4.437011 4.965023 4.924313 0.000000 35 H 2.829783 7.123274 4.806229 3.493011 0.000000 36 H 7.853227 8.691327 8.563126 5.244607 5.204531 37 H 9.145347 8.307567 9.275677 5.649979 6.815988 38 H 11.047899 9.056146 10.900405 7.038785 8.943680 39 H 9.459584 7.360552 9.483756 5.034920 8.086722 40 H 7.139285 6.438242 7.566446 2.776300 5.629814 41 H 3.369205 5.305057 4.174142 3.167974 4.521603 42 H 3.390748 8.057218 4.834890 6.932911 6.062103 43 H 2.135870 8.064433 4.148557 6.558734 4.572888 44 H 2.799366 5.152826 2.701382 3.637385 2.573020 45 H 4.103265 4.585101 3.798310 2.551289 3.016210 46 H 4.249004 7.400528 6.235318 2.668210 3.062461 47 H 4.431189 8.584751 6.843721 3.903116 2.516866 48 H 3.068427 7.892876 5.739116 3.761161 2.475948 36 37 38 39 40 36 H 0.000000 37 H 2.315924 0.000000 38 H 4.714943 2.459012 0.000000 39 H 6.299206 4.958233 4.302894 0.000000 40 H 4.759183 4.298849 4.957967 2.474823 0.000000 41 H 8.218408 8.817438 10.107315 7.361354 5.456697 42 H 11.093875 12.251156 13.933744 11.599947 9.509197 43 H 9.722008 11.168154 13.144415 11.563623 9.248774 44 H 6.043276 7.113490 9.072592 8.321468 6.124829 45 H 4.824402 5.521429 7.348698 6.694343 4.615274 46 H 5.814192 6.882561 8.457428 6.374112 4.037241 47 H 5.374100 6.966535 8.862223 7.532056 5.144491 48 H 6.704055 8.114121 9.926241 8.087128 5.700923 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463433 5.973432 4.521664 0.000000 45 H 4.568169 7.197293 6.080685 1.773291 0.000000 46 H 3.496238 6.398232 6.060284 4.768120 4.402130 47 H 4.898807 6.878393 5.989544 4.921029 4.819253 48 H 3.556975 5.136670 4.548883 4.420028 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301956 0.0722034 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2735656154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000008 -0.000018 0.000023 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3161 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2454 1407. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 -0.000000750 -0.000000833 2 9 0.000000151 -0.000000112 -0.000000048 3 9 0.000000962 0.000001210 0.000000428 4 8 0.000000051 0.000000036 0.000000809 5 7 -0.000000061 0.000000597 0.000000404 6 7 -0.000000481 -0.000000034 0.000000885 7 7 -0.000000827 0.000000765 0.000000894 8 7 0.000000084 -0.000000309 -0.000000082 9 7 -0.000000295 -0.000000328 -0.000000012 10 6 -0.000001079 0.000000382 0.000000991 11 6 -0.000000428 0.000000371 0.000000675 12 6 -0.000000677 -0.000000224 0.000000412 13 6 0.000000228 0.000000216 -0.000000098 14 6 0.000000296 0.000000056 -0.000000182 15 6 0.000000727 -0.000000113 -0.000000673 16 6 0.000000100 -0.000000455 -0.000000416 17 6 -0.000000137 -0.000000881 -0.000000475 18 6 -0.000000157 -0.000000638 -0.000000825 19 6 -0.000000277 -0.000000392 -0.000000046 20 6 -0.000000195 -0.000000539 -0.000000217 21 6 -0.000000433 -0.000000784 -0.000000391 22 6 -0.000000483 -0.000000674 -0.000000259 23 6 -0.000000324 -0.000000359 -0.000000310 24 6 0.000000029 -0.000000199 -0.000000203 25 6 0.000000127 -0.000000243 -0.000000217 26 6 0.000000065 0.000000468 0.000000041 27 6 0.000000576 0.000000709 0.000000100 28 6 0.000000545 0.000000863 0.000000588 29 6 0.000000476 0.000000920 0.000000224 30 6 0.000000471 0.000000467 0.000000004 31 6 0.000000238 0.000000179 0.000000230 32 1 -0.000000779 0.000000619 0.000001195 33 1 -0.000000388 0.000000400 0.000000729 34 1 0.000000155 0.000000332 -0.000000347 35 1 0.000000162 -0.000000339 -0.000000438 36 1 -0.000000320 -0.000001129 -0.000000768 37 1 -0.000000559 -0.000001025 -0.000000517 38 1 -0.000000634 -0.000000925 -0.000000357 39 1 0.000000122 0.000000066 -0.000000025 40 1 0.000000156 -0.000000026 -0.000000149 41 1 0.000000512 0.000000837 0.000000235 42 1 0.000000689 0.000001011 0.000000356 43 1 0.000000338 0.000000392 0.000000108 44 1 -0.000000321 -0.000000133 0.000000166 45 1 -0.000000362 -0.000000243 0.000000102 46 1 0.000000681 0.000000095 -0.000000456 47 1 0.000000698 -0.000000232 -0.000000752 48 1 0.000000770 0.000000095 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000089 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 21 DE= 2.73D-12 DEPred=-3.17D-11 R=-8.61D-02 Trust test=-8.61D-02 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00237 0.00284 0.00305 0.00358 0.00774 Eigenvalues --- 0.00953 0.01110 0.01365 0.01530 0.01614 Eigenvalues --- 0.01791 0.01875 0.02033 0.02056 0.02067 Eigenvalues --- 0.02129 0.02138 0.02174 0.02174 0.02176 Eigenvalues --- 0.02182 0.02203 0.02205 0.02209 0.02228 Eigenvalues --- 0.02234 0.02249 0.02257 0.02261 0.02311 Eigenvalues --- 0.02363 0.02465 0.02510 0.03082 0.04434 Eigenvalues --- 0.04625 0.04871 0.05217 0.05464 0.05551 Eigenvalues --- 0.05610 0.05888 0.06063 0.06473 0.07104 Eigenvalues --- 0.07228 0.08300 0.08375 0.09604 0.12713 Eigenvalues --- 0.15073 0.15303 0.15770 0.15916 0.15966 Eigenvalues --- 0.15997 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16016 0.16042 0.16165 0.16577 0.18496 Eigenvalues --- 0.19009 0.19805 0.20623 0.21718 0.22031 Eigenvalues --- 0.22317 0.22854 0.22948 0.23299 0.23600 Eigenvalues --- 0.23917 0.24044 0.24602 0.24876 0.24940 Eigenvalues --- 0.25011 0.25038 0.25088 0.25834 0.26395 Eigenvalues --- 0.27050 0.28188 0.29136 0.29739 0.30434 Eigenvalues --- 0.31323 0.33045 0.33591 0.34454 0.34536 Eigenvalues --- 0.34575 0.34681 0.34763 0.34862 0.35326 Eigenvalues --- 0.35414 0.35438 0.35454 0.35484 0.35493 Eigenvalues --- 0.35670 0.35830 0.35866 0.35974 0.36171 Eigenvalues --- 0.38526 0.39399 0.41011 0.41616 0.42277 Eigenvalues --- 0.42774 0.44288 0.45126 0.45394 0.46296 Eigenvalues --- 0.46685 0.46808 0.46985 0.47554 0.47774 Eigenvalues --- 0.47994 0.48009 0.49844 0.50900 0.52043 Eigenvalues --- 0.52904 0.53796 0.54416 0.55953 0.59001 Eigenvalues --- 0.62786 0.64597 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.20587017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36742111D-03 Quartic linear search produced a step of -0.57662. Iteration 1 RMS(Cart)= 0.00003429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 0.00000 -0.00000 2.54590 R9 2.72901 0.00000 -0.00000 0.00000 0.00000 2.72901 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 -0.00000 0.00000 2.56647 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 -0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 -0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 -0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 -0.00000 0.00000 2.04401 R17 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 -0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 0.00000 2.96035 R22 2.88170 0.00000 0.00000 -0.00000 0.00000 2.88170 R23 2.89954 0.00000 -0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 -0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 -0.00000 0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 0.00000 2.04177 R31 2.77729 0.00000 -0.00000 0.00000 0.00000 2.77729 R32 2.70180 0.00000 0.00000 -0.00000 0.00000 2.70180 R33 2.65063 -0.00000 -0.00000 0.00000 -0.00000 2.65063 R34 2.64939 0.00000 -0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 0.00000 2.05084 R37 2.65011 0.00000 -0.00000 0.00000 -0.00000 2.65011 R38 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 -0.00000 0.00000 2.64821 R40 2.61966 -0.00000 -0.00000 0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 -0.00000 0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04611 R47 2.62035 0.00000 -0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R50 2.61821 0.00000 -0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 -0.00000 0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 -0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 -0.00000 -0.00000 0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 -0.00000 0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 -0.00000 0.00000 -0.00000 1.78435 A8 1.96193 -0.00000 -0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 -0.00000 -0.00000 -0.00000 2.12080 A11 2.15018 -0.00000 -0.00000 0.00000 -0.00000 2.15017 A12 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A13 2.14603 0.00000 0.00000 -0.00000 0.00000 2.14603 A14 2.20833 0.00000 -0.00000 0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 -0.00000 0.00000 1.96925 A16 1.90213 -0.00000 -0.00000 0.00000 -0.00000 1.90212 A17 1.85484 -0.00000 0.00000 -0.00000 0.00000 1.85484 A18 1.92669 0.00000 -0.00000 0.00000 0.00000 1.92669 A19 1.91229 -0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89614 0.00000 -0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A23 1.86987 0.00000 0.00000 -0.00000 0.00000 1.86987 A24 1.90841 -0.00000 -0.00000 0.00000 -0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 0.00000 0.00000 1.94549 A28 1.92905 -0.00000 -0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 -0.00000 0.00000 0.00000 1.88417 A30 1.91124 -0.00000 0.00000 -0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 0.00000 -0.00000 0.00000 0.00000 1.93055 A36 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 -0.00000 -0.00000 0.00000 0.00000 1.89466 A38 1.89002 -0.00000 0.00000 -0.00000 0.00000 1.89002 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 -0.00000 0.00000 -0.00000 0.00000 2.13964 A41 2.16183 0.00000 -0.00000 0.00000 -0.00000 2.16183 A42 1.92832 -0.00000 -0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 -0.00000 -0.00000 0.00000 -0.00000 2.24730 A45 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 -0.00000 -0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 -0.00000 0.00000 -0.00000 2.11624 A49 2.09318 -0.00000 -0.00000 -0.00000 -0.00000 2.09318 A50 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 -0.00000 -0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 0.00000 -0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 -0.00000 -0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 -0.00000 0.00000 2.10071 A56 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A57 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A58 2.09728 -0.00000 -0.00000 -0.00000 -0.00000 2.09728 A59 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 0.00000 -0.00000 0.00000 0.00000 2.09119 A62 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10009 A63 2.10859 0.00000 -0.00000 0.00000 -0.00000 2.10859 A64 2.08154 -0.00000 -0.00000 -0.00000 -0.00000 2.08154 A65 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A66 2.09895 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 -0.00000 0.00000 -0.00000 2.14172 A68 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 -0.00000 -0.00000 0.00000 0.00000 2.09527 A70 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A71 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A72 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A73 2.07603 -0.00000 -0.00000 0.00000 -0.00000 2.07603 A74 2.13569 0.00000 0.00000 -0.00000 0.00000 2.13569 A75 2.06323 -0.00000 -0.00000 -0.00000 -0.00000 2.06323 A76 2.09896 0.00000 -0.00000 0.00000 0.00000 2.09896 A77 2.12099 0.00000 0.00000 -0.00000 0.00000 2.12099 A78 2.08226 0.00000 -0.00000 0.00000 0.00000 2.08226 A79 2.12045 0.00000 0.00000 -0.00000 0.00000 2.12045 A80 2.08048 -0.00000 -0.00000 -0.00000 -0.00000 2.08048 A81 2.08406 -0.00000 -0.00000 0.00000 -0.00000 2.08406 A82 2.05160 0.00000 0.00000 -0.00000 -0.00000 2.05160 A83 2.14752 0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14355 -0.00000 -0.00000 0.00000 -0.00000 3.14355 D1 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D2 3.11722 0.00000 0.00000 0.00000 0.00000 3.11722 D3 0.00701 -0.00000 -0.00000 0.00000 -0.00000 0.00701 D4 -3.10998 -0.00000 0.00000 0.00000 0.00000 -3.10997 D5 1.23880 -0.00000 0.00000 0.00000 0.00001 1.23881 D6 -0.86813 0.00000 0.00000 0.00000 0.00001 -0.86812 D7 -2.96494 0.00000 0.00000 0.00000 0.00001 -2.96494 D8 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D9 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D10 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13732 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D12 -3.10966 -0.00000 -0.00000 -0.00000 -0.00000 -3.10966 D13 0.04042 -0.00000 -0.00000 -0.00000 -0.00000 0.04041 D14 -1.58114 -0.00000 0.00000 -0.00000 0.00000 -1.58113 D15 2.55534 -0.00000 0.00001 -0.00000 0.00000 2.55534 D16 0.51490 -0.00000 0.00001 -0.00000 0.00000 0.51490 D17 1.52087 -0.00000 0.00001 0.00000 0.00001 1.52087 D18 -0.62585 -0.00000 0.00001 -0.00000 0.00001 -0.62584 D19 -2.66628 -0.00000 0.00001 -0.00000 0.00001 -2.66627 D20 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D21 3.13352 -0.00000 -0.00000 0.00000 -0.00000 3.13352 D22 -0.00189 0.00000 -0.00000 0.00000 0.00000 -0.00189 D23 -3.13579 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00357 0.00000 0.00000 -0.00000 0.00000 0.00357 D25 3.13630 -0.00000 -0.00000 0.00000 -0.00000 3.13630 D26 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D27 -3.12409 -0.00000 -0.00000 -0.00000 -0.00000 -3.12410 D28 0.01320 -0.00000 -0.00000 0.00000 -0.00000 0.01320 D29 3.13935 -0.00000 -0.00000 -0.00000 -0.00000 3.13934 D30 0.90066 0.00000 0.00001 0.00000 0.00001 0.90067 D31 3.01796 0.00000 0.00001 0.00000 0.00001 3.01797 D32 -1.15158 -0.00000 0.00001 0.00000 0.00001 -1.15157 D33 3.03363 0.00000 0.00001 0.00000 0.00001 3.03364 D34 -1.13225 -0.00000 0.00001 0.00000 0.00001 -1.13224 D35 0.98140 -0.00000 0.00000 0.00000 0.00001 0.98140 D36 -1.16205 0.00000 0.00001 0.00000 0.00001 -1.16204 D37 0.95525 0.00000 0.00001 0.00000 0.00001 0.95526 D38 3.06890 -0.00000 0.00000 0.00000 0.00001 3.06891 D39 -1.04697 -0.00000 0.00000 0.00000 0.00000 -1.04697 D40 1.08286 -0.00000 0.00000 0.00000 0.00000 1.08287 D41 -3.13668 -0.00000 0.00000 0.00000 0.00000 -3.13668 D42 3.12242 -0.00000 0.00000 0.00000 0.00000 3.12242 D43 -1.03093 0.00000 0.00000 0.00000 0.00001 -1.03093 D44 1.03271 -0.00000 0.00000 0.00000 0.00000 1.03271 D45 1.01589 0.00000 0.00000 0.00000 0.00000 1.01590 D46 -3.13746 0.00000 0.00000 0.00000 0.00000 -3.13745 D47 -1.07382 0.00000 0.00000 0.00000 0.00000 -1.07381 D48 -0.01766 -0.00000 -0.00000 0.00000 0.00000 -0.01765 D49 3.14032 -0.00000 -0.00000 0.00000 -0.00000 3.14032 D50 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 D51 -1.05963 0.00000 0.00000 -0.00000 0.00000 -1.05963 D52 -2.11445 -0.00000 -0.00000 0.00000 0.00000 -2.11445 D53 1.04353 -0.00000 -0.00000 0.00000 -0.00000 1.04353 D54 1.00394 0.00000 0.00000 0.00000 0.00001 1.00394 D55 3.10009 0.00000 0.00000 0.00000 0.00000 3.10010 D56 -1.09069 -0.00000 0.00000 0.00000 0.00000 -1.09069 D57 -1.13615 0.00000 0.00000 0.00000 0.00001 -1.13614 D58 0.96000 0.00000 0.00000 0.00000 0.00001 0.96001 D59 3.05241 0.00000 0.00000 0.00000 0.00001 3.05241 D60 3.08241 0.00000 0.00000 0.00000 0.00001 3.08242 D61 -1.10462 -0.00000 0.00000 0.00000 0.00001 -1.10462 D62 0.98778 -0.00000 0.00000 0.00000 0.00000 0.98779 D63 2.35785 -0.00000 -0.00002 -0.00000 -0.00003 2.35783 D64 -0.81092 -0.00000 -0.00002 -0.00000 -0.00002 -0.81094 D65 -1.77549 -0.00000 -0.00002 -0.00000 -0.00003 -1.77552 D66 1.33893 -0.00000 -0.00002 -0.00000 -0.00002 1.33891 D67 0.29752 -0.00000 -0.00002 -0.00001 -0.00003 0.29750 D68 -2.87124 -0.00000 -0.00001 -0.00001 -0.00002 -2.87126 D69 -0.01275 0.00000 0.00000 -0.00000 0.00000 -0.01275 D70 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13768 D71 3.10171 0.00000 -0.00000 -0.00000 -0.00000 3.10171 D72 -0.02321 -0.00000 -0.00000 0.00000 -0.00000 -0.02321 D73 2.86647 -0.00000 -0.00003 -0.00000 -0.00003 2.86643 D74 -0.27763 -0.00000 -0.00003 -0.00000 -0.00003 -0.27766 D75 -0.29265 -0.00000 -0.00003 -0.00000 -0.00003 -0.29268 D76 2.84644 -0.00000 -0.00003 -0.00000 -0.00003 2.84641 D77 3.12756 -0.00000 -0.00000 -0.00000 -0.00000 3.12756 D78 -0.03434 -0.00000 -0.00000 0.00000 -0.00000 -0.03434 D79 -0.01156 0.00000 -0.00000 -0.00000 -0.00000 -0.01156 D80 3.10972 -0.00000 -0.00000 0.00000 -0.00000 3.10972 D81 -3.13068 0.00000 0.00000 -0.00000 0.00000 -3.13068 D82 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D83 0.00847 0.00000 0.00000 -0.00000 0.00000 0.00847 D84 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D85 0.00636 -0.00000 -0.00000 0.00000 -0.00000 0.00636 D86 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D87 -3.11517 -0.00000 0.00000 -0.00000 0.00000 -3.11517 D88 0.01658 0.00000 0.00000 -0.00000 0.00000 0.01658 D89 3.14053 0.00000 0.00000 -0.00000 0.00000 3.14053 D90 0.00207 0.00000 0.00000 -0.00000 0.00000 0.00207 D91 0.00872 0.00000 0.00000 -0.00000 0.00000 0.00872 D92 -3.12973 -0.00000 0.00000 -0.00000 0.00000 -3.12973 D93 3.13962 0.00000 -0.00000 0.00000 -0.00000 3.13962 D94 0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D95 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D96 3.13945 0.00000 -0.00000 0.00000 0.00000 3.13945 D97 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 -3.13423 0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D99 3.13837 -0.00000 -0.00000 -0.00000 -0.00000 3.13837 D100 0.00437 0.00000 -0.00000 -0.00000 -0.00000 0.00437 D101 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12671 D102 0.01139 -0.00000 -0.00000 -0.00000 -0.00000 0.01139 D103 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D105 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D106 3.12641 0.00000 -0.00000 0.00000 0.00000 3.12641 D107 -3.13851 0.00000 0.00000 -0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D112 -3.13796 0.00000 0.00000 -0.00000 -0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D115 0.00031 0.00000 -0.00000 0.00000 0.00000 0.00031 D116 3.14102 -0.00000 -0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 -0.00000 -0.00000 0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 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 0.000034 0.000004 NO Predicted change in Energy=-1.672955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962248 7.976462 6.689525 2 9 0 -2.018757 10.803911 2.789789 3 9 0 2.369907 9.382500 -0.061234 4 8 0 1.086282 8.435726 4.455820 5 7 0 1.114146 11.200286 5.100155 6 7 0 2.096290 10.928763 5.985897 7 7 0 2.723654 12.599166 4.592847 8 7 0 -0.483926 7.381192 6.490536 9 7 0 3.759238 4.203522 11.984447 10 6 0 3.034978 11.792291 5.639994 11 6 0 1.507055 12.193480 4.279042 12 6 0 -0.113065 10.439064 5.103835 13 6 0 -0.055375 9.197372 4.170506 14 6 0 -1.348497 8.336350 4.371877 15 6 0 -1.354737 7.108744 3.451424 16 6 0 -1.468036 7.891194 5.803583 17 6 0 -2.180919 7.281039 8.049387 18 6 0 -0.860353 7.035509 7.770728 19 6 0 2.978625 4.687932 11.271729 20 6 0 0.126797 6.442305 8.683741 21 6 0 -0.106224 6.378219 10.065415 22 6 0 0.822698 5.802381 10.916479 23 6 0 2.016645 5.281934 10.396582 24 6 0 2.264902 5.349356 9.019025 25 6 0 1.326700 5.924564 8.176029 26 6 0 0.058439 9.651186 2.719122 27 6 0 1.176160 9.303344 1.958991 28 6 0 1.283466 9.733294 0.644821 29 6 0 0.309819 10.510783 0.036322 30 6 0 -0.809799 10.865620 0.782225 31 6 0 -0.914501 10.434888 2.094897 32 1 0 3.977114 11.845173 6.168711 33 1 0 0.882130 12.584862 3.488370 34 1 0 0.932564 8.015380 5.323116 35 1 0 -2.212059 8.964398 4.134910 36 1 0 -2.730998 7.073126 8.955795 37 1 0 -1.014115 6.798778 10.485706 38 1 0 0.635811 5.759943 11.984142 39 1 0 3.189414 4.948505 8.617307 40 1 0 1.514659 5.971120 7.109260 41 1 0 1.956943 8.699810 2.404506 42 1 0 0.428944 10.828496 -0.993371 43 1 0 -1.603649 11.471430 0.359214 44 1 0 -0.937728 11.093527 4.815581 45 1 0 -0.268806 10.114816 6.134380 46 1 0 -0.466686 6.498849 3.631510 47 1 0 -2.242572 6.497887 3.634922 48 1 0 -1.359693 7.414532 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908419 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646607 4.245612 4.790392 0.000000 5 N 5.434714 3.912797 5.614376 2.838791 0.000000 6 N 5.899151 5.211939 6.247687 3.094590 1.350138 7 N 7.622003 5.381861 5.668558 4.475936 2.191973 8 N 2.556565 5.269367 7.421272 2.778068 4.367203 9 N 9.351452 12.707954 13.185237 9.040822 10.165859 10 C 7.185318 5.885644 6.225224 4.057859 2.081225 11 C 6.600631 4.071870 5.242530 3.785369 1.347234 12 C 4.086155 3.019864 5.827471 2.423163 1.444133 13 C 4.035590 2.888290 4.880972 1.401745 2.498737 14 C 2.846964 3.006844 5.879917 2.438251 3.846703 15 C 3.717839 3.812209 5.601937 2.954364 5.055137 16 C 1.739205 4.227312 7.165883 2.938966 4.255885 17 C 1.715608 6.332479 9.534586 4.992157 5.908969 18 C 2.544082 6.352362 8.791051 4.091285 5.326910 19 C 8.191764 11.589751 12.281921 8.005220 9.163807 20 C 3.984059 7.639743 9.494782 4.771756 6.037825 21 C 4.701903 8.728074 10.849238 6.092862 7.028189 22 C 6.076149 9.956518 11.649948 6.981697 7.940525 23 C 6.766988 10.229369 11.238565 6.790039 7.993343 24 C 6.296932 9.322300 9.936216 5.633619 7.135486 25 C 4.981471 8.000730 8.994338 4.494852 6.110599 26 C 5.262447 2.376660 3.625666 2.355828 3.030437 27 C 6.423783 3.626213 2.347894 2.644805 3.670033 28 C 7.592825 4.080660 1.342357 4.030668 4.693691 29 C 7.835452 3.617979 2.350851 4.943755 5.173467 30 C 6.919281 2.344291 3.608545 4.795290 4.738996 31 C 5.598904 1.355889 4.067402 3.684256 3.705782 32 H 7.961966 6.960733 6.889128 4.786985 3.123184 33 H 6.801763 3.474902 5.006825 4.265321 2.137459 34 H 4.127728 4.785806 5.738136 0.975973 3.197860 35 H 2.839870 2.287033 6.227105 3.355820 4.122442 36 H 2.450606 7.241938 10.614106 6.056243 6.832608 37 H 4.426415 8.733701 11.373881 6.591721 7.273714 38 H 6.774360 10.817785 12.697287 8.002398 8.787230 39 H 7.122346 9.765797 9.780030 5.822530 7.467387 40 H 4.923441 7.382325 7.986548 3.646715 5.616145 41 H 6.563769 4.514629 2.591617 2.244032 3.772163 42 H 8.869114 4.506013 2.593669 5.987581 6.143191 43 H 7.357543 2.554524 4.508830 5.764843 5.471421 44 H 4.162503 2.314376 6.136073 3.360052 2.074263 45 H 3.483586 3.837117 6.773827 2.733710 2.039711 46 H 4.214573 4.653060 5.477048 2.615853 5.172954 47 H 3.469109 4.393881 6.577045 3.938320 5.960454 48 H 4.611257 3.474529 4.883864 3.352955 5.265917 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415590 6.412257 0.000000 9 N 9.163889 11.233655 7.634467 0.000000 10 C 1.321539 1.358118 5.706479 9.917966 0.000000 11 C 2.204555 1.320292 5.657987 11.326298 2.085112 12 C 2.428805 3.601962 3.378025 10.060792 3.468266 13 C 3.305000 4.412888 2.977365 10.027336 4.294564 14 C 4.603502 5.899394 2.479622 10.055866 5.724204 15 C 5.738091 6.934036 3.173128 10.363664 6.781965 16 C 4.686629 6.418812 1.304024 8.895302 5.960072 17 C 5.988189 8.017792 2.306477 7.761525 7.304941 18 C 5.204305 7.341547 1.378436 6.864124 6.506966 19 C 8.225966 10.356645 6.488661 1.162745 9.065955 20 C 5.593351 7.834923 2.462649 5.394575 6.807663 21 C 6.496229 8.755421 3.732075 4.832575 7.665748 22 C 7.225820 9.476193 4.877385 3.510010 8.283387 23 C 7.165694 9.366167 5.090868 2.592474 8.126923 24 C 6.352801 8.506541 4.251785 3.512791 7.315892 25 C 5.516426 7.703310 2.870718 4.835625 6.616639 26 C 4.056706 4.393724 4.435154 11.367462 4.687815 27 C 4.438986 4.493816 5.194752 11.540808 4.816622 28 C 5.533256 5.086677 6.544344 12.856708 5.679702 29 C 6.226044 5.563260 7.216733 13.944092 6.361595 30 C 5.960499 5.478259 6.695688 13.811206 6.264100 31 C 4.944558 4.915285 5.369552 12.588763 5.478014 32 H 2.100172 2.150119 6.319143 9.605471 1.081645 33 H 3.233340 2.147391 6.160948 12.276315 3.145220 34 H 3.206453 4.975178 1.942036 8.178855 4.334238 35 H 5.083970 6.146748 3.322944 10.951601 6.147654 36 H 6.854848 8.906495 3.349886 7.715603 8.155460 37 H 6.854172 9.074205 4.072062 5.636176 8.050544 38 H 8.051624 10.284226 5.836263 3.489734 9.077084 39 H 6.624404 8.657126 4.892295 3.495329 7.464962 40 H 5.116490 7.192009 2.522987 5.650662 6.193234 41 H 4.220665 4.536702 4.938849 10.734996 4.603692 42 H 7.176370 6.293394 8.290121 14.946736 7.191790 43 H 6.756005 6.158002 7.454994 14.721722 7.036082 44 H 3.256079 3.965133 4.097906 10.996649 4.117077 45 H 2.505641 4.183676 2.765107 9.240769 3.738092 46 H 5.633483 6.950993 2.992132 9.638388 6.657041 47 H 6.632155 7.925064 3.468082 10.535673 7.739740 48 H 6.093878 6.953587 4.181055 11.328298 6.997153 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380773 1.554423 0.000000 14 C 4.800026 2.546264 1.566549 0.000000 15 C 5.893160 3.919597 2.562769 1.534369 0.000000 16 C 5.448399 2.969383 2.523619 1.504073 2.481474 17 C 7.207547 4.788050 4.820372 3.915443 4.674776 18 C 6.663419 4.388045 4.275890 3.671874 4.348122 19 C 10.363226 8.982037 8.942459 8.924287 9.262588 20 C 7.374449 5.370972 5.290829 4.935187 5.478707 21 C 8.360745 6.411536 6.534536 6.147675 6.770328 22 C 9.239592 7.494085 7.602968 7.346217 7.885104 23 C 9.244103 7.690567 7.641200 7.546569 7.933389 24 C 8.359653 6.847523 6.610525 6.601119 6.869892 25 C 7.383654 5.647301 5.354028 5.238794 5.560061 26 C 3.315886 2.517345 1.524932 2.537688 2.999557 27 C 3.720889 3.583575 2.533517 3.623670 3.667296 28 C 4.394322 4.725592 3.809221 4.771753 4.661051 29 C 4.718635 5.085633 4.353148 5.125935 5.099758 30 C 4.399858 4.398147 3.851319 4.424138 4.640657 31 C 3.705006 3.113844 2.564702 3.126796 3.619006 32 H 3.129434 4.454286 5.221554 6.625902 7.631909 33 H 1.081144 2.864365 3.580407 4.879153 5.915471 34 H 4.344727 2.648711 1.923964 2.492211 3.091434 35 H 4.927428 2.742121 2.169523 1.093772 2.155367 36 H 8.127184 5.746364 5.879657 4.951701 5.673928 37 H 8.601266 6.559581 6.823062 6.313069 7.049342 38 H 10.075616 8.354257 8.564261 8.277798 8.865034 39 H 8.610491 7.307332 6.953817 7.077698 7.211262 40 H 6.835785 5.160789 4.637885 4.613593 4.786166 41 H 3.990240 3.820513 2.723187 3.863753 3.820308 42 H 5.551923 6.133625 5.436981 6.177053 6.064180 43 H 5.055975 5.079277 4.700473 5.098558 5.353200 44 H 2.733996 1.091549 2.188623 2.822699 4.232412 45 H 3.304059 1.091520 2.178086 2.726737 4.173005 46 H 6.061664 4.221147 2.782394 2.168442 1.092262 47 H 6.849407 4.714380 3.515381 2.173113 1.093193 48 H 5.880349 4.242619 2.829503 2.174592 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723012 3.030481 2.503264 3.718677 1.402651 22 C 5.979324 4.407762 3.774787 2.452799 2.424645 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943372 3.764117 2.453887 2.424551 25 C 4.160131 3.762906 2.486296 3.720413 1.401997 26 C 3.865436 6.248524 5.762349 10.310600 6.773350 27 C 4.875123 7.242418 6.562526 10.548839 7.383019 28 C 6.130002 8.534819 7.915337 11.885303 8.763146 29 C 6.579081 8.991342 8.559665 12.933000 9.558445 30 C 5.873203 8.218323 7.969409 12.749341 9.103674 31 C 4.531129 6.856131 6.616175 11.506441 7.774181 32 H 6.739208 7.892378 7.007168 8.846687 7.095160 33 H 5.737073 7.636470 7.222891 11.284391 8.080434 34 H 2.451356 4.203045 3.188338 7.116479 3.797055 35 H 2.118917 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080458 2.214748 6.607004 2.939207 37 H 4.829254 2.744022 2.729613 4.584264 2.162366 38 H 6.867876 5.072475 4.649563 2.673110 3.408425 39 H 6.186139 5.882494 4.633886 2.675498 3.408149 40 H 3.779940 4.032000 2.685358 4.595206 2.151085 41 H 4.892654 7.141394 6.285173 9.786044 6.919145 42 H 7.643616 10.058197 9.636310 13.951348 10.629039 43 H 6.517487 8.776753 8.669512 13.641704 9.878476 44 H 3.392979 5.151513 5.020596 9.902086 6.142453 45 H 2.547955 3.918382 3.536904 8.147959 4.488104 46 H 2.767530 4.802922 4.192386 8.574529 5.087284 47 H 2.691524 4.483819 4.393684 9.426434 5.577416 48 H 3.436165 5.707986 5.404843 10.243095 6.527677 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044095 9.088127 9.048111 7.941221 6.728598 27 C 8.712920 9.623839 9.384620 8.164770 7.077456 28 C 10.096305 11.007786 10.744720 9.503127 8.439632 29 C 10.855132 11.866335 11.729838 10.542847 9.397994 30 C 10.334864 11.445721 11.471800 10.379202 9.145873 31 C 8.979924 10.114262 10.201104 9.160502 7.895959 32 H 7.857833 8.307044 8.049499 7.297369 6.790259 33 H 9.097076 10.058945 10.116485 9.211555 8.156675 34 H 5.123356 6.016240 5.864044 4.747900 3.558928 35 H 6.803952 8.074515 8.405416 7.547602 6.172038 36 H 2.933188 4.252979 5.274879 5.285300 4.288606 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143982 1.084202 41 H 8.266558 9.062853 8.692452 7.421068 6.435035 42 H 11.932650 12.932959 12.767779 11.560268 10.437070 43 H 11.063157 12.226248 12.335524 11.288836 10.022838 44 H 7.105370 8.265366 8.581986 7.805208 6.567984 45 H 5.426014 6.531228 6.837133 6.119678 4.926680 46 H 6.445124 7.430906 7.308489 6.148840 4.919217 47 H 6.777134 7.930995 8.083286 7.115126 5.804314 48 H 7.833740 8.935995 8.936170 7.821946 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662972 5.659326 6.498394 7.268826 7.272433 33 H 3.142716 3.632329 4.047009 4.067675 3.625140 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040981 4.999061 5.054661 4.101398 36 H 7.302290 8.318354 9.605452 10.031004 9.213102 37 H 8.343047 9.152869 10.522988 11.167874 10.523235 38 H 10.065571 10.646658 12.032755 12.861849 12.395187 39 H 8.167423 8.206765 9.491438 10.623762 10.601626 40 H 5.910734 6.143579 7.483073 8.490384 8.330102 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979119 4.917233 4.973659 4.041815 45 H 3.462085 4.492248 5.717550 6.138234 5.431569 46 H 3.323467 3.655332 4.737613 5.442789 5.225403 47 H 4.009568 4.729383 5.642828 5.963888 5.409973 48 H 2.667218 3.192920 3.930891 4.239363 3.851914 31 32 33 34 35 31 C 0.000000 32 H 6.520180 0.000000 33 H 3.129223 4.160563 0.000000 34 H 4.437011 4.965041 4.924327 0.000000 35 H 2.829779 7.123276 4.806222 3.493010 0.000000 36 H 7.853217 8.691319 8.563098 5.244604 5.204531 37 H 9.145321 8.307521 9.275625 5.649956 6.815981 38 H 11.047884 9.056134 10.900382 7.038773 8.943676 39 H 9.459617 7.360715 9.483855 5.034957 8.086730 40 H 7.139319 6.438386 7.566539 2.776354 5.629822 41 H 3.369205 5.305057 4.174160 3.167978 4.521601 42 H 3.390748 8.057205 4.834895 6.932912 6.062097 43 H 2.135870 8.064419 4.148548 6.558734 4.572882 44 H 2.799369 5.152824 2.701380 3.637385 2.573018 45 H 4.103266 4.585101 3.798309 2.551288 3.016219 46 H 4.249014 7.400535 6.235330 2.668201 3.062461 47 H 4.431188 8.584756 6.843720 3.903110 2.516863 48 H 3.068433 7.892873 5.739119 3.761150 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315941 0.000000 38 H 4.714948 2.459013 0.000000 39 H 6.299196 4.958234 4.302894 0.000000 40 H 4.759171 4.298849 4.957968 2.474824 0.000000 41 H 8.218411 8.817420 10.107306 7.361398 5.456746 42 H 11.093870 12.251133 13.933732 11.599984 9.509233 43 H 9.721996 11.168127 13.144399 11.563655 9.248804 44 H 6.043244 7.113439 9.072563 8.321521 6.124885 45 H 4.824380 5.521379 7.348671 6.694399 4.615339 46 H 5.814199 6.882560 8.457420 6.374074 4.037198 47 H 5.374118 6.966554 8.862230 7.532013 5.144443 48 H 6.704065 8.114123 9.926236 8.087100 5.700895 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973439 4.521667 0.000000 45 H 4.568169 7.197294 6.080687 1.773291 0.000000 46 H 3.496248 6.398244 6.060294 4.768120 4.402128 47 H 4.898808 6.878392 5.989543 4.921024 4.819255 48 H 3.556968 5.136672 4.548890 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301960 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2729240567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-105877.chk" B after Tr= -0.000006 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000002 0.000013 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2749 2732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1331 705. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000106 -0.000000871 -0.000000762 2 9 0.000000043 -0.000000065 -0.000000071 3 9 0.000000861 0.000001234 0.000000482 4 8 0.000000171 0.000000267 0.000000254 5 7 -0.000000380 0.000000235 0.000000438 6 7 -0.000000586 0.000000310 0.000000788 7 7 -0.000000654 0.000000560 0.000001052 8 7 0.000000059 -0.000000343 -0.000000296 9 7 -0.000000315 -0.000000312 -0.000000024 10 6 -0.000000702 0.000000509 0.000000967 11 6 -0.000000518 0.000000443 0.000000798 12 6 -0.000000468 -0.000000092 0.000000237 13 6 0.000000090 0.000000124 -0.000000052 14 6 0.000000288 -0.000000077 -0.000000295 15 6 0.000000650 -0.000000057 -0.000000549 16 6 0.000000016 -0.000000408 -0.000000400 17 6 -0.000000197 -0.000000878 -0.000000567 18 6 -0.000000127 -0.000000566 -0.000000551 19 6 -0.000000385 -0.000000311 -0.000000157 20 6 -0.000000151 -0.000000544 -0.000000340 21 6 -0.000000414 -0.000000839 -0.000000378 22 6 -0.000000400 -0.000000754 -0.000000345 23 6 -0.000000221 -0.000000425 -0.000000226 24 6 0.000000000 -0.000000174 -0.000000007 25 6 0.000000039 -0.000000167 -0.000000203 26 6 0.000000198 0.000000357 0.000000141 27 6 0.000000495 0.000000698 0.000000229 28 6 0.000000612 0.000000900 0.000000435 29 6 0.000000574 0.000000841 0.000000270 30 6 0.000000416 0.000000482 0.000000091 31 6 0.000000256 0.000000229 0.000000130 32 1 -0.000000785 0.000000610 0.000001168 33 1 -0.000000443 0.000000399 0.000000701 34 1 0.000000160 0.000000157 -0.000000039 35 1 0.000000165 -0.000000296 -0.000000396 36 1 -0.000000353 -0.000001119 -0.000000780 37 1 -0.000000584 -0.000001045 -0.000000514 38 1 -0.000000640 -0.000000936 -0.000000387 39 1 0.000000112 0.000000108 -0.000000026 40 1 0.000000195 -0.000000006 -0.000000179 41 1 0.000000527 0.000000790 0.000000301 42 1 0.000000705 0.000001002 0.000000371 43 1 0.000000339 0.000000393 0.000000100 44 1 -0.000000372 -0.000000113 0.000000171 45 1 -0.000000383 -0.000000255 0.000000118 46 1 0.000000719 0.000000117 -0.000000458 47 1 0.000000723 -0.000000238 -0.000000763 48 1 0.000000771 0.000000128 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001234 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000026 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 22 DE= -3.27D-11 DEPred=-1.67D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00226 0.00243 0.00303 0.00335 0.00778 Eigenvalues --- 0.00950 0.01062 0.01334 0.01551 0.01633 Eigenvalues --- 0.01791 0.01876 0.02034 0.02055 0.02067 Eigenvalues --- 0.02129 0.02137 0.02172 0.02174 0.02176 Eigenvalues --- 0.02189 0.02203 0.02205 0.02209 0.02228 Eigenvalues --- 0.02234 0.02249 0.02258 0.02262 0.02340 Eigenvalues --- 0.02369 0.02457 0.02508 0.03088 0.04367 Eigenvalues --- 0.04672 0.04818 0.05223 0.05522 0.05548 Eigenvalues --- 0.05617 0.05937 0.06089 0.06478 0.07117 Eigenvalues --- 0.07331 0.08288 0.08348 0.09599 0.12691 Eigenvalues --- 0.15206 0.15347 0.15754 0.15904 0.15942 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16015 0.16044 0.16173 0.16676 0.18451 Eigenvalues --- 0.19010 0.19672 0.20582 0.21591 0.21991 Eigenvalues --- 0.22228 0.22808 0.22982 0.23385 0.23607 Eigenvalues --- 0.23929 0.24262 0.24638 0.24876 0.24952 Eigenvalues --- 0.25025 0.25033 0.25094 0.25826 0.26516 Eigenvalues --- 0.27319 0.28486 0.29241 0.29764 0.30522 Eigenvalues --- 0.31786 0.33168 0.33636 0.34463 0.34531 Eigenvalues --- 0.34583 0.34709 0.34781 0.34949 0.35326 Eigenvalues --- 0.35414 0.35451 0.35456 0.35487 0.35498 Eigenvalues --- 0.35672 0.35809 0.35908 0.36035 0.36168 Eigenvalues --- 0.38509 0.39297 0.40917 0.41607 0.42307 Eigenvalues --- 0.42898 0.44325 0.45272 0.45451 0.46447 Eigenvalues --- 0.46737 0.46822 0.47052 0.47517 0.47815 Eigenvalues --- 0.47997 0.48124 0.50179 0.51134 0.52318 Eigenvalues --- 0.52950 0.53820 0.54325 0.55982 0.59052 Eigenvalues --- 0.62678 0.65381 1.26040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.72148257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26038182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 -0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72901 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 0.00000 0.00000 2.93744 R19 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 -0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 -0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 -0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 -0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90212 -0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91228 A20 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 -0.00000 0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 0.00000 0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A38 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 0.00000 0.00000 -0.00000 -0.00000 1.98143 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0.00000 0.00000 2.09728 A59 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A66 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A67 2.14172 -0.00000 0.00000 0.00000 0.00000 2.14172 A68 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08552 0.00000 0.00000 -0.00000 -0.00000 2.08552 A71 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A72 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A73 2.07603 -0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13569 0.00000 0.00000 -0.00000 -0.00000 2.13569 A75 2.06323 -0.00000 0.00000 0.00000 0.00000 2.06323 A76 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A77 2.12099 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D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.375322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962259 7.976441 6.689520 2 9 0 -2.018753 10.803925 2.789796 3 9 0 2.369887 9.382479 -0.061246 4 8 0 1.086275 8.435718 4.455815 5 7 0 1.114165 11.200272 5.100156 6 7 0 2.096298 10.928745 5.985908 7 7 0 2.723694 12.599129 4.592851 8 7 0 -0.483929 7.381203 6.490539 9 7 0 3.759254 4.203565 11.984453 10 6 0 3.035000 11.792259 5.640006 11 6 0 1.507092 12.193457 4.279038 12 6 0 -0.113056 10.439066 5.103833 13 6 0 -0.055377 9.197371 4.170505 14 6 0 -1.348505 8.336359 4.371880 15 6 0 -1.354760 7.108758 3.451422 16 6 0 -1.468043 7.891197 5.803584 17 6 0 -2.180930 7.281016 8.049381 18 6 0 -0.860359 7.035505 7.770727 19 6 0 2.978638 4.687966 11.271734 20 6 0 0.126794 6.442309 8.683741 21 6 0 -0.106253 6.378166 10.065409 22 6 0 0.822673 5.802339 10.916473 23 6 0 2.016653 5.281957 10.396584 24 6 0 2.264937 5.349435 9.019036 25 6 0 1.326730 5.924633 8.176038 26 6 0 0.058434 9.651184 2.719120 27 6 0 1.176148 9.303333 1.958984 28 6 0 1.283453 9.733282 0.644813 29 6 0 0.309809 10.510779 0.036319 30 6 0 -0.809804 10.865625 0.782227 31 6 0 -0.914503 10.434893 2.094899 32 1 0 3.977131 11.845133 6.168731 33 1 0 0.882179 12.584839 3.488358 34 1 0 0.932558 8.015377 5.323113 35 1 0 -2.212063 8.964416 4.134920 36 1 0 -2.731012 7.073094 8.955784 37 1 0 -1.014171 6.798672 10.485694 38 1 0 0.635764 5.759856 11.984130 39 1 0 3.189474 4.948634 8.617323 40 1 0 1.514711 5.971230 7.109275 41 1 0 1.956928 8.699793 2.404496 42 1 0 0.428932 10.828492 -0.993375 43 1 0 -1.603650 11.471442 0.359218 44 1 0 -0.937711 11.093537 4.815580 45 1 0 -0.268801 10.114818 6.134378 46 1 0 -0.466713 6.498856 3.631499 47 1 0 -2.242599 6.497906 3.634924 48 1 0 -1.359722 7.414550 2.402363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908433 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646612 4.245612 4.790392 0.000000 5 N 5.434740 3.912803 5.614382 2.838787 0.000000 6 N 5.899167 5.211944 6.247709 3.094595 1.350137 7 N 7.622030 5.381875 5.668566 4.475926 2.191973 8 N 2.556564 5.269365 7.421271 2.778065 4.367191 9 N 9.351452 12.707944 13.185233 9.040815 10.165823 10 C 7.185336 5.885654 6.225247 4.057857 2.081224 11 C 6.600662 4.071882 5.242526 3.785358 1.347235 12 C 4.086182 3.019863 5.827472 2.423164 1.444133 13 C 4.035600 2.888290 4.880973 1.401744 2.498738 14 C 2.846963 3.006843 5.879916 2.438251 3.846703 15 C 3.717823 3.812203 5.601932 2.954367 5.055136 16 C 1.739204 4.227314 7.165882 2.938966 4.255888 17 C 1.715608 6.332489 9.534587 4.992162 5.908989 18 C 2.544082 6.352364 8.791051 4.091286 5.326910 19 C 8.191764 11.589743 12.281916 8.005213 9.163775 20 C 3.984059 7.639742 9.494781 4.771755 6.037814 21 C 4.701901 8.728089 10.849254 6.092880 7.028219 22 C 6.076147 9.956528 11.649962 6.981711 7.940542 23 C 6.766988 10.229362 11.238562 6.790034 7.993315 24 C 6.296934 9.322279 9.936196 5.633593 7.135418 25 C 4.981473 8.000710 8.994317 4.494823 6.110533 26 C 5.262455 2.376660 3.625666 2.355828 3.030441 27 C 6.423786 3.626213 2.347894 2.644806 3.670038 28 C 7.592828 4.080661 1.342357 4.030668 4.693698 29 C 7.835457 3.617979 2.350851 4.943756 5.173473 30 C 6.919289 2.344291 3.608546 4.795290 4.739003 31 C 5.598914 1.355889 4.067402 3.684255 3.705788 32 H 7.961980 6.960743 6.889159 4.786986 3.123183 33 H 6.801799 3.474917 5.006803 4.265305 2.137459 34 H 4.127734 4.785805 5.738136 0.975972 3.197850 35 H 2.839872 2.287033 6.227106 3.355820 4.122441 36 H 2.450605 7.241949 10.614107 6.056249 6.832632 37 H 4.426412 8.733732 11.373912 6.591755 7.273783 38 H 6.774357 10.817804 12.697310 8.002421 8.787269 39 H 7.122349 9.765763 9.779994 5.822487 7.467285 40 H 4.923446 7.382290 7.986509 3.646657 5.616038 41 H 6.563769 4.514628 2.591617 2.244033 3.772165 42 H 8.869118 4.506013 2.593670 5.987582 6.143198 43 H 7.357552 2.554525 4.508830 5.764843 5.471429 44 H 4.162540 2.314374 6.136070 3.360052 2.074264 45 H 3.483613 3.837112 6.773829 2.733712 2.039711 46 H 4.214557 4.653054 5.477039 2.615856 5.172953 47 H 3.469083 4.393876 6.577040 3.938322 5.960454 48 H 4.611243 3.474520 4.883861 3.352961 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415572 6.412240 0.000000 9 N 9.163843 11.233596 7.634467 0.000000 10 C 1.321539 1.358118 5.706459 9.917905 0.000000 11 C 2.204555 1.320291 5.657975 11.326253 2.085112 12 C 2.428804 3.601962 3.378020 10.060775 3.468266 13 C 3.305004 4.412887 2.977361 10.027328 4.294567 14 C 4.603501 5.899394 2.479623 10.055867 5.724203 15 C 5.738095 6.934035 3.173139 10.363683 6.781968 16 C 4.686626 6.418813 1.304025 8.895302 5.960070 17 C 5.988199 8.017810 2.306477 7.761526 7.304952 18 C 5.204298 7.341543 1.378436 6.864124 6.506957 19 C 8.225922 10.356591 6.488661 1.162745 9.065898 20 C 5.593332 7.834904 2.462649 5.394575 6.807639 21 C 6.496255 8.755448 3.732079 4.832574 7.665772 22 C 7.225831 9.476204 4.877388 3.510010 8.283396 23 C 7.165656 9.366122 5.090868 2.592473 8.126875 24 C 6.352716 8.506447 4.251781 3.512791 7.315792 25 C 5.516344 7.703223 2.870713 4.835625 6.616546 26 C 4.056718 4.393730 4.435152 11.367455 4.687827 27 C 4.439004 4.493821 5.194750 11.540802 4.816639 28 C 5.533276 5.086687 6.544343 12.856703 5.679724 29 C 6.226062 5.563275 7.216732 13.944086 6.361617 30 C 5.960512 5.478275 6.695686 13.811199 6.264119 31 C 4.944569 4.915299 5.369550 12.588755 5.478029 32 H 2.100172 2.150119 6.319120 9.605397 1.081645 33 H 3.233340 2.147391 6.160939 12.276276 3.145220 34 H 3.206446 4.975162 1.942034 8.178849 4.334226 35 H 5.083967 6.146750 3.322943 10.951599 6.147654 36 H 6.854862 8.906519 3.349887 7.715607 8.155476 37 H 6.854239 9.074279 4.072071 5.636174 8.050614 38 H 8.051661 10.284266 5.836268 3.489733 9.077121 39 H 6.624281 8.656986 4.892289 3.495331 7.464816 40 H 5.116361 7.191876 2.522978 5.650662 6.193094 41 H 4.220684 4.536701 4.938847 10.734991 4.603707 42 H 7.176388 6.293410 8.290120 14.946730 7.191813 43 H 6.756017 6.158022 7.454993 14.721714 7.036101 44 H 3.256077 3.965136 4.097906 10.996634 4.117077 45 H 2.505636 4.183675 2.765100 9.240753 3.738089 46 H 5.633488 6.950988 2.992147 9.638413 6.657043 47 H 6.632156 7.925063 3.468093 10.535696 7.739740 48 H 6.093885 6.953588 4.181065 11.328318 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526471 0.000000 13 C 3.380772 1.554424 0.000000 14 C 4.800027 2.546265 1.566548 0.000000 15 C 5.893158 3.919598 2.562769 1.534369 0.000000 16 C 5.448404 2.969390 2.523621 1.504073 2.481474 17 C 7.207570 4.788072 4.820380 3.915443 4.674768 18 C 6.663421 4.388052 4.275892 3.671875 4.348126 19 C 10.363186 8.982022 8.942451 8.924288 9.262605 20 C 7.374437 5.370971 5.290827 4.935188 5.478716 21 C 8.360775 6.411566 6.534554 6.147681 6.770330 22 C 9.239608 7.494105 7.602980 7.346222 7.885109 23 C 9.244071 7.690555 7.641193 7.546570 7.933405 24 C 8.359577 6.847481 6.610501 6.601116 6.869917 25 C 7.383583 5.647259 5.354002 5.238791 5.560085 26 C 3.315887 2.517345 1.524932 2.537688 2.999553 27 C 3.720886 3.583576 2.533517 3.623669 3.667292 28 C 4.394322 4.725593 3.809222 4.771753 4.661046 29 C 4.718639 5.085633 4.353148 5.125934 5.099752 30 C 4.399867 4.398147 3.851319 4.424138 4.640650 31 C 3.705015 3.113844 2.564703 3.126795 3.618999 32 H 3.129434 4.454285 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580401 4.879154 5.915465 34 H 4.344712 2.648709 1.923963 2.492213 3.091443 35 H 4.927432 2.742119 2.169522 1.093772 2.155367 36 H 8.127213 5.746389 5.879666 4.951701 5.673918 37 H 8.601340 6.559642 6.823097 6.313080 7.049337 38 H 10.075657 8.354294 8.564282 8.277805 8.865035 39 H 8.610376 7.307267 6.953777 7.077692 7.211293 40 H 6.835671 5.160715 4.637837 4.613585 4.786201 41 H 3.990232 3.820514 2.723187 3.863751 3.820304 42 H 5.551927 6.133625 5.436981 6.177052 6.064173 43 H 5.055987 5.079276 4.700473 5.098558 5.353193 44 H 2.734001 1.091549 2.188625 2.822703 4.232414 45 H 3.304061 1.091520 2.178085 2.726734 4.173004 46 H 6.061658 4.221149 2.782393 2.168442 1.092262 47 H 6.849406 4.714381 3.515380 2.173113 1.093192 48 H 5.880347 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612761 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723016 3.030477 2.503265 3.718676 1.402652 22 C 5.979326 4.407759 3.774787 2.452798 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453886 2.424552 25 C 4.160128 3.762911 2.486297 3.720413 1.401997 26 C 3.865437 6.248530 5.762351 10.310593 6.773349 27 C 4.875123 7.242422 6.562527 10.548834 7.383018 28 C 6.130002 8.534822 7.915338 11.885298 8.763146 29 C 6.579082 8.991346 8.559666 12.932994 9.558444 30 C 5.873204 8.218329 7.969410 12.749334 9.103673 31 C 4.531130 6.856138 6.616176 11.506434 7.774180 32 H 6.739203 7.892384 7.007154 8.846619 7.095130 33 H 5.737080 7.636498 7.222896 11.284355 8.080426 34 H 2.451358 4.203050 3.188340 7.116473 3.797054 35 H 2.118917 4.261198 4.332077 9.806402 5.702899 36 H 3.492957 1.080458 2.214750 6.607009 2.939210 37 H 4.829261 2.744013 2.729615 4.584263 2.162367 38 H 6.867879 5.072470 4.649563 2.673110 3.408425 39 H 6.186135 5.882500 4.633886 2.675499 3.408149 40 H 3.779936 4.032009 2.685359 4.595205 2.151086 41 H 4.892653 7.141395 6.285173 9.786039 6.919143 42 H 7.643616 10.058201 9.636311 13.951342 10.629039 43 H 6.517489 8.776760 8.669514 13.641697 9.878476 44 H 3.392991 5.151542 5.020608 9.902073 6.142456 45 H 2.547959 3.918406 3.536912 8.147945 4.488103 46 H 2.767531 4.802915 4.192392 8.574552 5.087297 47 H 2.691521 4.483804 4.393685 9.426455 5.577425 48 H 3.436165 5.707979 5.404846 10.243113 6.527686 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044112 9.088140 9.048106 7.941199 6.728575 27 C 8.712937 9.623852 9.384616 8.164747 7.077433 28 C 10.096322 11.007799 10.744716 9.503107 8.439611 29 C 10.855148 11.866347 11.729833 10.542827 9.397973 30 C 10.334879 11.445733 11.471794 10.379181 9.145853 31 C 8.979940 10.114273 10.201098 9.160480 7.895938 32 H 7.857852 8.307047 8.049440 7.297255 6.790157 33 H 9.097108 10.058963 10.116457 9.211486 8.156612 34 H 5.123374 6.016252 5.864039 4.747876 3.558900 35 H 6.803957 8.074517 8.405414 7.547596 6.172032 36 H 2.933181 4.252976 5.274884 5.285311 4.288617 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084727 2.157671 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395858 3.873267 3.396093 2.143981 1.084201 41 H 8.266575 9.062866 8.692448 7.421045 6.435011 42 H 11.932666 12.932971 12.767775 11.560248 10.437050 43 H 11.063172 12.226259 12.335519 11.288816 10.022818 44 H 7.105403 8.265388 8.581978 7.805172 6.567949 45 H 5.426047 6.531250 6.837122 6.119636 4.926636 46 H 6.445129 7.430915 7.308510 6.148872 4.919248 47 H 6.777127 7.930994 8.083304 7.115162 5.804349 48 H 7.833744 8.936003 8.936186 7.821969 6.540046 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383863 1.391340 0.000000 31 C 1.396588 2.381118 2.725072 2.396341 1.385496 32 H 5.662986 5.659348 6.498422 7.268853 7.272455 33 H 3.142708 3.632311 4.046992 4.067666 3.625141 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999063 5.054662 4.101399 36 H 7.302297 8.318358 9.605455 10.031008 9.213109 37 H 8.343080 9.152902 10.523020 11.167905 10.523267 38 H 10.065593 10.646681 12.032778 12.861871 12.395208 39 H 8.167386 8.206727 9.491401 10.623726 10.601591 40 H 5.910691 6.143536 7.483033 8.490347 8.330066 41 H 2.146722 1.082755 2.148989 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165285 1.084501 44 H 2.732734 3.979117 4.917231 4.973655 4.041811 45 H 3.462085 4.492249 5.717551 6.138233 5.431567 46 H 3.323461 3.655324 4.737604 5.442779 5.225394 47 H 4.009565 4.729379 5.642824 5.963883 5.409968 48 H 2.667215 3.192918 3.930887 4.239356 3.851905 31 32 33 34 35 31 C 0.000000 32 H 6.520197 0.000000 33 H 3.129227 4.160563 0.000000 34 H 4.437010 4.965029 4.924311 0.000000 35 H 2.829779 7.123274 4.806229 3.493010 0.000000 36 H 7.853225 8.691329 8.563132 5.244611 5.204531 37 H 9.145353 8.307589 9.275698 5.649988 6.815991 38 H 11.047905 9.056169 10.900424 7.038793 8.943681 39 H 9.459582 7.360550 9.483750 5.034918 8.086720 40 H 7.139281 6.438235 7.566436 2.776295 5.629813 41 H 3.369205 5.305078 4.174138 3.167978 4.521601 42 H 3.390748 8.057235 4.834886 6.932913 6.062099 43 H 2.135870 8.064440 4.148556 6.558733 4.572883 44 H 2.799367 5.152823 2.701388 3.637385 2.573019 45 H 4.103264 4.585096 3.798313 2.551287 3.016211 46 H 4.249006 7.400539 6.235318 2.668212 3.062461 47 H 4.431183 8.584757 6.843718 3.903118 2.516864 48 H 3.068424 7.892882 5.739111 3.761160 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315918 0.000000 38 H 4.714940 2.459011 0.000000 39 H 6.299209 4.958234 4.302895 0.000000 40 H 4.759187 4.298850 4.957968 2.474822 0.000000 41 H 8.218413 8.817452 10.107329 7.361358 5.456698 42 H 11.093873 12.251164 13.933754 11.599950 9.509198 43 H 9.722003 11.168159 13.144419 11.563622 9.248771 44 H 6.043276 7.113502 9.072602 8.321463 6.124822 45 H 4.824407 5.521445 7.348709 6.694336 4.615263 46 H 5.814190 6.882557 8.457424 6.374114 4.037245 47 H 5.374099 6.966531 8.862220 7.532062 5.144499 48 H 6.704055 8.114120 9.926240 8.087129 5.700925 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463438 5.973434 4.521664 0.000000 45 H 4.568171 7.197293 6.080684 1.773291 0.000000 46 H 3.496240 6.398234 6.060285 4.768122 4.402131 47 H 4.898804 6.878387 5.989538 4.921027 4.819254 48 H 3.556968 5.136665 4.548881 4.420029 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301956 0.0722033 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730344573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000015 -0.000014 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3300 3036. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3104 752. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000404 -0.000000876 -0.000000747 2 9 0.000000096 -0.000000127 -0.000000180 3 9 0.000001061 0.000001178 0.000000340 4 8 0.000000571 0.000000263 -0.000000160 5 7 -0.000000949 0.000000804 -0.000000046 6 7 -0.000000301 0.000000220 0.000001004 7 7 -0.000000760 0.000000739 0.000001212 8 7 -0.000000255 -0.000000288 -0.000000398 9 7 -0.000000356 -0.000000265 -0.000000096 10 6 -0.000000429 0.000000479 0.000000819 11 6 -0.000000605 -0.000000218 0.000001005 12 6 -0.000000313 -0.000000739 0.000000007 13 6 -0.000000364 0.000001079 -0.000000057 14 6 0.000000338 -0.000000231 -0.000000412 15 6 0.000000669 -0.000000140 -0.000000498 16 6 0.000000437 -0.000000290 -0.000000428 17 6 -0.000000090 -0.000000670 -0.000000862 18 6 -0.000000072 -0.000000848 -0.000000083 19 6 0.000000052 -0.000000641 0.000000279 20 6 -0.000000118 -0.000000546 -0.000000221 21 6 -0.000000468 -0.000000717 -0.000000937 22 6 -0.000000245 -0.000000785 -0.000000354 23 6 -0.000000547 -0.000000251 -0.000000179 24 6 -0.000000139 -0.000000114 -0.000000310 25 6 -0.000000145 -0.000000151 -0.000000103 26 6 0.000000371 0.000000120 0.000000151 27 6 0.000000554 0.000000680 0.000000231 28 6 0.000000179 0.000001082 0.000000729 29 6 0.000000728 0.000000746 0.000000139 30 6 0.000000447 0.000000433 0.000000117 31 6 0.000000092 0.000000543 0.000000214 32 1 -0.000000744 0.000000639 0.000001191 33 1 -0.000000420 0.000000416 0.000000754 34 1 -0.000000000 -0.000000054 0.000000437 35 1 0.000000117 -0.000000264 -0.000000383 36 1 -0.000000199 -0.000001158 -0.000000801 37 1 -0.000000552 -0.000000983 -0.000000506 38 1 -0.000000555 -0.000000937 -0.000000320 39 1 0.000000158 0.000000031 0.000000063 40 1 0.000000132 -0.000000017 -0.000000179 41 1 0.000000568 0.000000814 0.000000289 42 1 0.000000699 0.000000981 0.000000418 43 1 0.000000319 0.000000384 0.000000134 44 1 -0.000000333 -0.000000111 0.000000082 45 1 -0.000000405 -0.000000172 0.000000310 46 1 0.000000722 0.000000121 -0.000000491 47 1 0.000000666 -0.000000283 -0.000000768 48 1 0.000000792 0.000000123 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 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 0.000000558 RMS 0.000000118 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 23 DE= 4.50D-11 DEPred=-1.38D-11 R=-3.27D+00 Trust test=-3.27D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00246 0.00261 0.00306 0.00351 0.00776 Eigenvalues --- 0.00953 0.01021 0.01385 0.01510 0.01620 Eigenvalues --- 0.01792 0.01878 0.02031 0.02057 0.02066 Eigenvalues --- 0.02129 0.02138 0.02169 0.02174 0.02178 Eigenvalues --- 0.02188 0.02203 0.02205 0.02213 0.02228 Eigenvalues --- 0.02234 0.02249 0.02259 0.02263 0.02306 Eigenvalues --- 0.02366 0.02471 0.02514 0.03088 0.04404 Eigenvalues --- 0.04644 0.04880 0.05229 0.05348 0.05554 Eigenvalues --- 0.05613 0.05853 0.06095 0.06472 0.07111 Eigenvalues --- 0.07228 0.08288 0.08367 0.09602 0.12634 Eigenvalues --- 0.15001 0.15267 0.15751 0.15872 0.15933 Eigenvalues --- 0.15997 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16015 0.16047 0.16155 0.16770 0.18399 Eigenvalues --- 0.19046 0.19345 0.20635 0.21694 0.21931 Eigenvalues --- 0.22127 0.22807 0.22926 0.23355 0.23566 Eigenvalues --- 0.23888 0.24058 0.24608 0.24869 0.24968 Eigenvalues --- 0.25020 0.25041 0.25120 0.25821 0.26521 Eigenvalues --- 0.27232 0.28525 0.29270 0.29719 0.30596 Eigenvalues --- 0.31728 0.33331 0.33600 0.34457 0.34526 Eigenvalues --- 0.34581 0.34715 0.34781 0.34922 0.35328 Eigenvalues --- 0.35414 0.35438 0.35456 0.35485 0.35499 Eigenvalues --- 0.35670 0.35781 0.35869 0.36035 0.36100 Eigenvalues --- 0.38466 0.39100 0.41139 0.41637 0.42277 Eigenvalues --- 0.42803 0.44344 0.44980 0.45402 0.46364 Eigenvalues --- 0.46708 0.46824 0.46956 0.47481 0.47709 Eigenvalues --- 0.47994 0.48145 0.50209 0.50663 0.51845 Eigenvalues --- 0.52890 0.53652 0.54248 0.55806 0.58955 Eigenvalues --- 0.62546 0.65256 1.26060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.61935958D-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= 2.45784221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93744 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.281438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962241 7.976471 6.689526 2 9 0 -2.018758 10.803905 2.789787 3 9 0 2.369911 9.382507 -0.061233 4 8 0 1.086286 8.435731 4.455822 5 7 0 1.114139 11.200292 5.100156 6 7 0 2.096282 10.928776 5.985901 7 7 0 2.723640 12.599182 4.592852 8 7 0 -0.483923 7.381187 6.490533 9 7 0 3.759230 4.203503 11.984445 10 6 0 3.034966 11.792310 5.640000 11 6 0 1.507044 12.193488 4.279043 12 6 0 -0.113069 10.439064 5.103835 13 6 0 -0.055372 9.197373 4.170506 14 6 0 -1.348492 8.336346 4.371875 15 6 0 -1.354726 7.108739 3.451423 16 6 0 -1.468032 7.891192 5.803581 17 6 0 -2.180913 7.281050 8.049390 18 6 0 -0.860349 7.035511 7.770727 19 6 0 2.978619 4.687916 11.271728 20 6 0 0.126799 6.442303 8.683740 21 6 0 -0.106209 6.378244 10.065418 22 6 0 0.822710 5.802402 10.916482 23 6 0 2.016641 5.281924 10.396580 24 6 0 2.264887 5.349319 9.019020 25 6 0 1.326687 5.924532 8.176025 26 6 0 0.058442 9.651186 2.719121 27 6 0 1.176164 9.303348 1.958991 28 6 0 1.283469 9.733298 0.644821 29 6 0 0.309820 10.510783 0.036321 30 6 0 -0.809801 10.865616 0.782224 31 6 0 -0.914501 10.434885 2.094896 32 1 0 3.977099 11.845197 6.168719 33 1 0 0.882120 12.584865 3.488369 34 1 0 0.932568 8.015382 5.323116 35 1 0 -2.212055 8.964391 4.134905 36 1 0 -2.730990 7.073142 8.955799 37 1 0 -1.014088 6.798829 10.485710 38 1 0 0.635833 5.759985 11.984147 39 1 0 3.189387 4.948443 8.617299 40 1 0 1.514636 5.971068 7.109252 41 1 0 1.956949 8.699818 2.404507 42 1 0 0.428944 10.828496 -0.993372 43 1 0 -1.603652 11.471424 0.359212 44 1 0 -0.937735 11.093523 4.815582 45 1 0 -0.268807 10.114814 6.134380 46 1 0 -0.466675 6.498846 3.631513 47 1 0 -2.242561 6.497880 3.634920 48 1 0 -1.359679 7.414525 2.402363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908412 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646604 4.245612 4.790393 0.000000 5 N 5.434702 3.912796 5.614378 2.838792 0.000000 6 N 5.899140 5.211938 6.247691 3.094593 1.350138 7 N 7.621991 5.381859 5.668565 4.475939 2.191973 8 N 2.556565 5.269368 7.421273 2.778069 4.367208 9 N 9.351450 12.707957 13.185244 9.040827 10.165874 10 C 7.185306 5.885642 6.225231 4.057863 2.081224 11 C 6.600619 4.071868 5.242533 3.785370 1.347234 12 C 4.086143 3.019864 5.827472 2.423163 1.444133 13 C 4.035585 2.888289 4.880973 1.401744 2.498738 14 C 2.846964 3.006843 5.879917 2.438251 3.846704 15 C 3.717845 3.812211 5.601937 2.954364 5.055137 16 C 1.739204 4.227310 7.165883 2.938966 4.255885 17 C 1.715609 6.332474 9.534586 4.992155 5.908960 18 C 2.544082 6.352359 8.791051 4.091284 5.326909 19 C 8.191763 11.589755 12.281926 8.005224 9.163821 20 C 3.984059 7.639743 9.494784 4.771757 6.037829 21 C 4.701903 8.728065 10.849232 6.092854 7.028174 22 C 6.076149 9.956512 11.649945 6.981692 7.940516 23 C 6.766986 10.229371 11.238570 6.790042 7.993354 24 C 6.296930 9.322310 9.936229 5.633633 7.135517 25 C 4.981469 8.000740 8.994350 4.494866 6.110629 26 C 5.262443 2.376660 3.625666 2.355828 3.030437 27 C 6.423781 3.626213 2.347894 2.644806 3.670035 28 C 7.592823 4.080660 1.342357 4.030669 4.693693 29 C 7.835449 3.617979 2.350851 4.943756 5.173468 30 C 6.919276 2.344291 3.608545 4.795291 4.738996 31 C 5.598899 1.355889 4.067402 3.684255 3.705781 32 H 7.961955 6.960732 6.889137 4.786991 3.123184 33 H 6.801750 3.474900 5.006825 4.265321 2.137459 34 H 4.127726 4.785806 5.738136 0.975972 3.197864 35 H 2.839869 2.287032 6.227103 3.355820 4.122442 36 H 2.450607 7.241932 10.614106 6.056240 6.832596 37 H 4.426415 8.733683 11.373867 6.591705 7.273680 38 H 6.774361 10.817774 12.697279 8.002388 8.787210 39 H 7.122344 9.765813 9.780051 5.822551 7.467434 40 H 4.923438 7.382341 7.986569 3.646744 5.616195 41 H 6.563768 4.514629 2.591616 2.244034 3.772164 42 H 8.869110 4.506012 2.593670 5.987582 6.143192 43 H 7.357536 2.554524 4.508830 5.764843 5.471421 44 H 4.162488 2.314376 6.136076 3.360052 2.074263 45 H 3.483573 3.837118 6.773827 2.733708 2.039711 46 H 4.214578 4.653063 5.477052 2.615855 5.172956 47 H 3.469120 4.393880 6.577045 3.938320 5.960455 48 H 4.611264 3.474533 4.883862 3.352954 5.265917 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415597 6.412263 0.000000 9 N 9.163909 11.233678 7.634467 0.000000 10 C 1.321539 1.358118 5.706486 9.917990 0.000000 11 C 2.204555 1.320292 5.657992 11.326316 2.085112 12 C 2.428805 3.601962 3.378028 10.060801 3.468266 13 C 3.305001 4.412889 2.977366 10.027341 4.294567 14 C 4.603503 5.899395 2.479621 10.055866 5.724206 15 C 5.738093 6.934039 3.173124 10.363657 6.781968 16 C 4.686630 6.418812 1.304025 8.895302 5.960073 17 C 5.988180 8.017782 2.306477 7.761524 7.304932 18 C 5.204305 7.341547 1.378436 6.864124 6.506967 19 C 8.225984 10.356666 6.488661 1.162745 9.065977 20 C 5.593357 7.834929 2.462649 5.394575 6.807670 21 C 6.496212 8.755404 3.732072 4.832575 7.665730 22 C 7.225810 9.476183 4.877384 3.510011 8.283377 23 C 7.165709 9.366183 5.090867 2.592474 8.126941 24 C 6.352840 8.506582 4.251786 3.512791 7.315937 25 C 5.516464 7.703347 2.870720 4.835625 6.616680 26 C 4.056708 4.393726 4.435155 11.367467 4.687818 27 C 4.438990 4.493821 5.194753 11.540813 4.816627 28 C 5.533260 5.086682 6.544345 12.856714 5.679708 29 C 6.226047 5.563264 7.216734 13.944098 6.361599 30 C 5.960500 5.478260 6.695688 13.811211 6.264102 31 C 4.944559 4.915286 5.369553 12.588767 5.478016 32 H 2.100172 2.150119 6.319151 9.605500 1.081645 33 H 3.233340 2.147390 6.160952 12.276331 3.145220 34 H 3.206460 4.975184 1.942038 8.178859 4.334245 35 H 5.083972 6.146748 3.322945 10.951602 6.147655 36 H 6.854836 8.906482 3.349887 7.715599 8.155448 37 H 6.854134 9.074166 4.072058 5.636176 8.050503 38 H 8.051601 10.284202 5.836261 3.489734 9.077058 39 H 6.624464 8.657188 4.892298 3.495329 7.465030 40 H 5.116552 7.192069 2.522991 5.650663 6.193300 41 H 4.220670 4.536707 4.938851 10.735002 4.603699 42 H 7.176373 6.293398 8.290121 14.946741 7.191795 43 H 6.756006 6.158003 7.454994 14.721726 7.036083 44 H 3.256078 3.965133 4.097908 10.996656 4.117076 45 H 2.505639 4.183675 2.765110 9.240776 3.738091 46 H 5.633487 6.950999 2.992126 9.638378 6.657046 47 H 6.632157 7.925066 3.468078 10.535664 7.739743 48 H 6.093880 6.953589 4.181052 11.328291 6.997156 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380774 1.554423 0.000000 14 C 4.800026 2.546264 1.566549 0.000000 15 C 5.893162 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969381 2.523618 1.504073 2.481474 17 C 7.207537 4.788040 4.820369 3.915443 4.674780 18 C 6.663418 4.388043 4.275889 3.671873 4.348121 19 C 10.363242 8.982045 8.942463 8.924287 9.262582 20 C 7.374453 5.370974 5.290830 4.935186 5.478704 21 C 8.360729 6.411522 6.534528 6.147672 6.770328 22 C 9.239583 7.494076 7.602963 7.346215 7.885102 23 C 9.244116 7.690573 7.641203 7.546568 7.933384 24 C 8.359687 6.847544 6.610538 6.601121 6.869883 25 C 7.383685 5.647322 5.354041 5.238796 5.560052 26 C 3.315886 2.517345 1.524932 2.537688 2.999558 27 C 3.720891 3.583576 2.533517 3.623670 3.667297 28 C 4.394325 4.725593 3.809221 4.771753 4.661051 29 C 4.718636 5.085634 4.353148 5.125934 5.099759 30 C 4.399859 4.398148 3.851319 4.424137 4.640657 31 C 3.705005 3.113844 2.564702 3.126795 3.619007 32 H 3.129434 4.454286 5.221557 6.625905 7.631913 33 H 1.081144 2.864366 3.580406 4.879152 5.915471 34 H 4.344731 2.648713 1.923964 2.492210 3.091431 35 H 4.927427 2.742121 2.169523 1.093772 2.155367 36 H 8.127172 5.746353 5.879653 4.951702 5.673934 37 H 8.601231 6.559552 6.823046 6.313063 7.049345 38 H 10.075594 8.354240 8.564251 8.277794 8.865035 39 H 8.610542 7.307364 6.953836 7.077702 7.211249 40 H 6.835836 5.160825 4.637909 4.613597 4.786151 41 H 3.990242 3.820514 2.723188 3.863753 3.820308 42 H 5.551924 6.133627 5.436981 6.177052 6.064180 43 H 5.055975 5.079277 4.700473 5.098557 5.353200 44 H 2.733997 1.091549 2.188624 2.822698 4.232413 45 H 3.304060 1.091520 2.178085 2.726737 4.173004 46 H 6.061667 4.221148 2.782396 2.168442 1.092262 47 H 6.849407 4.714380 3.515381 2.173112 1.093193 48 H 5.880350 4.242620 2.829503 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612759 5.701393 0.000000 20 C 3.596955 2.536026 1.469676 4.231836 0.000000 21 C 4.723011 3.030482 2.503264 3.718677 1.402651 22 C 5.979322 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208193 4.271679 1.429730 2.802108 24 C 5.543902 4.943369 3.764117 2.453887 2.424551 25 C 4.160132 3.762903 2.486296 3.720413 1.401997 26 C 3.865436 6.248521 5.762348 10.310604 6.773351 27 C 4.875123 7.242417 6.562526 10.548844 7.383021 28 C 6.130001 8.534817 7.915337 11.885308 8.763148 29 C 6.579080 8.991340 8.559664 12.933005 9.558446 30 C 5.873202 8.218319 7.969407 12.749345 9.103674 31 C 4.531127 6.856127 6.616173 11.506445 7.774181 32 H 6.739209 7.892369 7.007169 8.846713 7.095168 33 H 5.737071 7.636461 7.222889 11.284404 8.080437 34 H 2.451357 4.203044 3.188338 7.116483 3.797056 35 H 2.118916 4.261197 4.332077 9.806405 5.702900 36 H 3.492957 1.080458 2.214748 6.607001 2.939205 37 H 4.829250 2.744025 2.729613 4.584265 2.162366 38 H 6.867874 5.072476 4.649563 2.673110 3.408425 39 H 6.186141 5.882491 4.633886 2.675498 3.408149 40 H 3.779942 4.031996 2.685357 4.595207 2.151085 41 H 4.892655 7.141394 6.285174 9.786050 6.919147 42 H 7.643615 10.058195 9.636309 13.951353 10.629040 43 H 6.517485 8.776748 8.669509 13.641708 9.878476 44 H 3.392976 5.151501 5.020591 9.902093 6.142453 45 H 2.547953 3.918371 3.536900 8.147965 4.488104 46 H 2.767530 4.802925 4.192384 8.574520 5.087279 47 H 2.691524 4.483826 4.393684 9.426427 5.577413 48 H 3.436165 5.707990 5.404842 10.243088 6.527674 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788500 2.426009 1.401371 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044087 9.088122 9.048115 7.941233 6.728610 27 C 8.712914 9.623834 9.384624 8.164782 7.077468 28 C 10.096299 11.007782 10.744724 9.503140 8.439644 29 C 10.855125 11.866331 11.729841 10.542859 9.398004 30 C 10.334856 11.445716 11.471802 10.379212 9.145883 31 C 8.979916 10.114256 10.201106 9.160512 7.895970 32 H 7.857815 8.307033 8.049520 7.297419 6.790304 33 H 9.097061 10.058936 10.116495 9.211584 8.156702 34 H 5.123349 6.016235 5.864047 4.747912 3.558942 35 H 6.803950 8.074513 8.405416 7.547605 6.172041 36 H 2.933191 4.252980 5.274876 5.285295 4.288601 37 H 1.085256 2.133602 3.390319 3.873491 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873778 39 H 3.873285 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143983 1.084202 41 H 8.266553 9.062849 8.692457 7.421082 6.435049 42 H 11.932644 12.932954 12.767783 11.560280 10.437080 43 H 11.063149 12.226242 12.335526 11.288846 10.022847 44 H 7.105355 8.265356 8.581991 7.805226 6.568002 45 H 5.425998 6.531218 6.837138 6.119697 4.926701 46 H 6.445123 7.430902 7.308481 6.148827 4.919204 47 H 6.777139 7.930997 8.083279 7.115111 5.804299 48 H 7.833739 8.935993 8.936164 7.821937 6.540016 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383863 1.391340 0.000000 31 C 1.396588 2.381118 2.725071 2.396341 1.385496 32 H 5.662975 5.659333 6.498401 7.268831 7.272436 33 H 3.142715 3.632329 4.047009 4.067675 3.625139 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762478 4.040980 4.999059 5.054658 4.101396 36 H 7.302287 8.318353 9.605450 10.031002 9.213098 37 H 8.343031 9.152855 10.522974 11.167859 10.523219 38 H 10.065562 10.646649 12.032746 12.861839 12.395177 39 H 8.167443 8.206786 9.491458 10.623781 10.601644 40 H 5.910755 6.143602 7.483093 8.490403 8.330120 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732737 3.979121 4.917236 4.973662 4.041818 45 H 3.462085 4.492248 5.717550 6.138235 5.431570 46 H 3.323471 3.655336 4.737617 5.442793 5.225406 47 H 4.009568 4.729383 5.642828 5.963887 5.409972 48 H 2.667219 3.192919 3.930890 4.239363 3.851915 31 32 33 34 35 31 C 0.000000 32 H 6.520182 0.000000 33 H 3.129222 4.160563 0.000000 34 H 4.437011 4.965049 4.924329 0.000000 35 H 2.829777 7.123277 4.806221 3.493010 0.000000 36 H 7.853213 8.691305 8.563087 5.244603 5.204531 37 H 9.145304 8.307478 9.275592 5.649942 6.815975 38 H 11.047874 9.056107 10.900362 7.038764 8.943673 39 H 9.459635 7.360792 9.483900 5.034977 8.086735 40 H 7.139338 6.438457 7.566584 2.776384 5.629827 41 H 3.369205 5.305065 4.174160 3.167979 4.521601 42 H 3.390748 8.057211 4.834895 6.932912 6.062095 43 H 2.135870 8.064420 4.148546 6.558733 4.572879 44 H 2.799371 5.152823 2.701382 3.637386 2.573017 45 H 4.103267 4.585098 3.798310 2.551288 3.016221 46 H 4.249017 7.400542 6.235332 2.668198 3.062461 47 H 4.431187 8.584760 6.843719 3.903108 2.516862 48 H 3.068435 7.892876 5.739119 3.761146 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315951 0.000000 38 H 4.714952 2.459014 0.000000 39 H 6.299189 4.958234 4.302894 0.000000 40 H 4.759164 4.298848 4.957968 2.474825 0.000000 41 H 8.218411 8.817407 10.107298 7.361420 5.456771 42 H 11.093867 12.251118 13.933723 11.600004 9.509251 43 H 9.721990 11.168111 13.144389 11.563672 9.248821 44 H 6.043230 7.113409 9.072545 8.321550 6.124916 45 H 4.824367 5.521347 7.348652 6.694430 4.615374 46 H 5.814203 6.882562 8.457419 6.374057 4.037179 47 H 5.374127 6.966566 8.862237 7.531992 5.144418 48 H 6.704070 8.114124 9.926236 8.087088 5.700882 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463441 5.973441 4.521669 0.000000 45 H 4.568169 7.197295 6.080688 1.773292 0.000000 46 H 3.496252 6.398248 6.060297 4.768121 4.402127 47 H 4.898809 6.878391 5.989541 4.921023 4.819255 48 H 3.556966 5.136671 4.548892 4.420033 4.733869 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301961 0.0722029 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2726621157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000022 0.000020 -0.000027 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2871 33. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 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 -0.000000199 -0.000000852 -0.000000608 2 9 0.000000026 -0.000000068 -0.000000084 3 9 0.000000829 0.000001237 0.000000489 4 8 0.000000399 0.000000354 -0.000000150 5 7 -0.000000450 -0.000000094 0.000000807 6 7 -0.000000729 0.000000595 0.000000512 7 7 -0.000000181 0.000000656 0.000001238 8 7 -0.000000166 -0.000000232 -0.000000505 9 7 -0.000000446 -0.000000217 -0.000000135 10 6 -0.000000706 0.000000418 0.000000929 11 6 -0.000000785 0.000000222 0.000000848 12 6 -0.000000150 0.000000048 0.000000129 13 6 0.000000007 0.000000109 -0.000000001 14 6 0.000000206 -0.000000263 -0.000000447 15 6 0.000000622 -0.000000010 -0.000000459 16 6 0.000000362 -0.000000495 -0.000000213 17 6 -0.000000300 -0.000000881 -0.000000702 18 6 -0.000000052 -0.000000543 -0.000000468 19 6 -0.000000161 -0.000000461 0.000000012 20 6 -0.000000170 -0.000000533 -0.000000348 21 6 -0.000000418 -0.000000844 -0.000000393 22 6 -0.000000437 -0.000000764 -0.000000387 23 6 -0.000000259 -0.000000409 -0.000000155 24 6 0.000000021 -0.000000152 -0.000000009 25 6 -0.000000015 -0.000000123 -0.000000288 26 6 0.000000292 0.000000313 0.000000154 27 6 0.000000491 0.000000674 0.000000327 28 6 0.000000637 0.000000932 0.000000357 29 6 0.000000645 0.000000790 0.000000268 30 6 0.000000340 0.000000501 0.000000199 31 6 0.000000190 0.000000344 0.000000037 32 1 -0.000000800 0.000000629 0.000001133 33 1 -0.000000562 0.000000494 0.000000555 34 1 0.000000068 0.000000035 0.000000275 35 1 0.000000127 -0.000000254 -0.000000386 36 1 -0.000000379 -0.000001128 -0.000000784 37 1 -0.000000572 -0.000001086 -0.000000504 38 1 -0.000000634 -0.000000960 -0.000000382 39 1 0.000000146 0.000000125 -0.000000019 40 1 0.000000230 0.000000002 -0.000000162 41 1 0.000000508 0.000000777 0.000000330 42 1 0.000000720 0.000000997 0.000000358 43 1 0.000000338 0.000000396 0.000000091 44 1 -0.000000465 -0.000000117 0.000000144 45 1 -0.000000422 -0.000000214 0.000000114 46 1 0.000000744 0.000000145 -0.000000457 47 1 0.000000734 -0.000000239 -0.000000785 48 1 0.000000775 0.000000150 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001238 RMS 0.000000506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000074 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 24 DE= -2.05D-11 DEPred=-4.28D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00220 0.00253 0.00306 0.00330 0.00775 Eigenvalues --- 0.00940 0.01039 0.01314 0.01575 0.01637 Eigenvalues --- 0.01793 0.01878 0.02027 0.02055 0.02067 Eigenvalues --- 0.02129 0.02138 0.02168 0.02174 0.02177 Eigenvalues --- 0.02189 0.02203 0.02204 0.02213 0.02228 Eigenvalues --- 0.02234 0.02249 0.02257 0.02262 0.02356 Eigenvalues --- 0.02383 0.02455 0.02514 0.03089 0.04294 Eigenvalues --- 0.04642 0.04824 0.05215 0.05406 0.05551 Eigenvalues --- 0.05620 0.05929 0.06219 0.06499 0.07148 Eigenvalues --- 0.07325 0.08294 0.08429 0.09579 0.12647 Eigenvalues --- 0.14961 0.15434 0.15727 0.15888 0.15931 Eigenvalues --- 0.15997 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16016 0.16049 0.16171 0.16662 0.18383 Eigenvalues --- 0.18948 0.19402 0.20520 0.21283 0.21946 Eigenvalues --- 0.22176 0.22759 0.22983 0.23410 0.23606 Eigenvalues --- 0.23905 0.24174 0.24676 0.24904 0.24972 Eigenvalues --- 0.25028 0.25052 0.25113 0.25824 0.26495 Eigenvalues --- 0.27273 0.28695 0.29280 0.29876 0.30682 Eigenvalues --- 0.31783 0.33295 0.33564 0.34454 0.34525 Eigenvalues --- 0.34585 0.34687 0.34800 0.34950 0.35326 Eigenvalues --- 0.35415 0.35435 0.35456 0.35486 0.35498 Eigenvalues --- 0.35672 0.35772 0.35961 0.36064 0.36108 Eigenvalues --- 0.38378 0.39132 0.41111 0.41646 0.42314 Eigenvalues --- 0.42829 0.44266 0.44788 0.45402 0.46434 Eigenvalues --- 0.46712 0.46840 0.46921 0.47501 0.47675 Eigenvalues --- 0.48001 0.48230 0.50086 0.50577 0.52311 Eigenvalues --- 0.52759 0.53770 0.54307 0.55966 0.59100 Eigenvalues --- 0.62948 0.65695 1.26137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.07700039D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52325 0.47675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 -0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 -0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 -0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 0.00000 -0.00000 2.04401 R17 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 0.00000 2.93743 R19 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R20 2.06267 -0.00000 -0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 0.00000 2.06408 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 -0.00000 0.00000 2.59232 R30 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D99 3.13837 0.00000 0.00000 -0.00000 0.00000 3.13837 D100 0.00437 -0.00000 0.00000 0.00000 0.00000 0.00437 D101 -3.12671 -0.00000 0.00000 0.00000 0.00000 -3.12671 D102 0.01139 0.00000 0.00000 0.00000 0.00000 0.01139 D103 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 0.00000 0.00000 -0.00000 -0.00000 3.13750 D105 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D106 3.12641 0.00000 -0.00000 -0.00000 -0.00000 3.12641 D107 -3.13851 -0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D108 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D109 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D110 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D111 0.00385 -0.00000 -0.00000 0.00000 0.00000 0.00385 D112 -3.13796 -0.00000 -0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D115 0.00031 0.00000 -0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00358 0.00000 -0.00000 0.00000 0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.100283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962250 7.976459 6.689524 2 9 0 -2.018756 10.803913 2.789790 3 9 0 2.369903 9.382496 -0.061237 4 8 0 1.086280 8.435724 4.455819 5 7 0 1.114149 11.200282 5.100156 6 7 0 2.096289 10.928760 5.985904 7 7 0 2.723665 12.599155 4.592850 8 7 0 -0.483926 7.381195 6.490536 9 7 0 3.759243 4.203532 11.984447 10 6 0 3.034982 11.792284 5.640001 11 6 0 1.507065 12.193471 4.279041 12 6 0 -0.113064 10.439064 5.103834 13 6 0 -0.055376 9.197372 4.170505 14 6 0 -1.348499 8.336352 4.371877 15 6 0 -1.354743 7.108747 3.451423 16 6 0 -1.468037 7.891195 5.803583 17 6 0 -2.180921 7.281037 8.049386 18 6 0 -0.860354 7.035509 7.770728 19 6 0 2.978629 4.687939 11.271730 20 6 0 0.126797 6.442307 8.683741 21 6 0 -0.106230 6.378206 10.065413 22 6 0 0.822693 5.802371 10.916477 23 6 0 2.016647 5.281940 10.396582 24 6 0 2.264911 5.349375 9.019027 25 6 0 1.326708 5.924582 8.176031 26 6 0 0.058438 9.651185 2.719121 27 6 0 1.176157 9.303342 1.958989 28 6 0 1.283463 9.733292 0.644819 29 6 0 0.309817 10.510782 0.036321 30 6 0 -0.809801 10.865621 0.782225 31 6 0 -0.914502 10.434889 2.094897 32 1 0 3.977114 11.845164 6.168723 33 1 0 0.882146 12.584852 3.488364 34 1 0 0.932562 8.015379 5.323115 35 1 0 -2.212060 8.964403 4.134912 36 1 0 -2.730999 7.073123 8.955793 37 1 0 -1.014127 6.798753 10.485703 38 1 0 0.635801 5.759922 11.984139 39 1 0 3.189429 4.948535 8.617310 40 1 0 1.514671 5.971147 7.109263 41 1 0 1.956940 8.699807 2.404503 42 1 0 0.428941 10.828495 -0.993373 43 1 0 -1.603649 11.471432 0.359214 44 1 0 -0.937724 11.093529 4.815580 45 1 0 -0.268806 10.114816 6.134379 46 1 0 -0.466694 6.498850 3.631507 47 1 0 -2.242579 6.497891 3.634923 48 1 0 -1.359701 7.414535 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908422 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646607 4.245612 4.790392 0.000000 5 N 5.434717 3.912799 5.614378 2.838789 0.000000 6 N 5.899150 5.211941 6.247697 3.094593 1.350138 7 N 7.622007 5.381866 5.668560 4.475932 2.191973 8 N 2.556565 5.269367 7.421272 2.778067 4.367199 9 N 9.351452 12.707952 13.185236 9.040821 10.165850 10 C 7.185318 5.885648 6.225233 4.057859 2.081225 11 C 6.600636 4.071874 5.242527 3.785363 1.347234 12 C 4.086159 3.019864 5.827471 2.423163 1.444133 13 C 4.035592 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846703 15 C 3.717835 3.812208 5.601937 2.954365 5.055137 16 C 1.739205 4.227312 7.165883 2.938965 4.255885 17 C 1.715608 6.332481 9.534586 4.992157 5.908970 18 C 2.544082 6.352362 8.791051 4.091284 5.326907 19 C 8.191765 11.589750 12.281920 8.005218 9.163799 20 C 3.984060 7.639743 9.494781 4.771755 6.037820 21 C 4.701903 8.728078 10.849242 6.092866 7.028194 22 C 6.076149 9.956521 11.649951 6.981700 7.940528 23 C 6.766988 10.229368 11.238564 6.790037 7.993335 24 C 6.296933 9.322295 9.936211 5.633613 7.135468 25 C 4.981472 8.000725 8.994332 4.494844 6.110581 26 C 5.262448 2.376660 3.625666 2.355828 3.030438 27 C 6.423783 3.626213 2.347894 2.644806 3.670035 28 C 7.592826 4.080660 1.342357 4.030668 4.693694 29 C 7.835453 3.617979 2.350851 4.943756 5.173470 30 C 6.919283 2.344291 3.608545 4.795290 4.738999 31 C 5.598906 1.355889 4.067402 3.684256 3.705784 32 H 7.961965 6.960737 6.889141 4.786987 3.123184 33 H 6.801771 3.474908 5.006813 4.265313 2.137459 34 H 4.127729 4.785806 5.738136 0.975973 3.197857 35 H 2.839870 2.287033 6.227106 3.355820 4.122441 36 H 2.450606 7.241939 10.614106 6.056243 6.832609 37 H 4.426415 8.733709 11.373888 6.591729 7.273729 38 H 6.774360 10.817790 12.697292 8.002403 8.787238 39 H 7.122347 9.765789 9.780021 5.822520 7.467362 40 H 4.923442 7.382316 7.986538 3.646701 5.616117 41 H 6.563769 4.514629 2.591617 2.244033 3.772163 42 H 8.869114 4.506013 2.593669 5.987582 6.143194 43 H 7.357544 2.554524 4.508830 5.764843 5.471424 44 H 4.162511 2.314375 6.136072 3.360052 2.074263 45 H 3.483589 3.837116 6.773828 2.733710 2.039711 46 H 4.214570 4.653059 5.477047 2.615855 5.172954 47 H 3.469103 4.393879 6.577046 3.938321 5.960454 48 H 4.611254 3.474527 4.883865 3.352958 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415584 6.412251 0.000000 9 N 9.163877 11.233638 7.634467 0.000000 10 C 1.321539 1.358118 5.706472 9.917948 0.000000 11 C 2.204555 1.320292 5.657982 11.326285 2.085112 12 C 2.428804 3.601962 3.378024 10.060789 3.468266 13 C 3.305002 4.412887 2.977364 10.027335 4.294566 14 C 4.603502 5.899393 2.479622 10.055867 5.724204 15 C 5.738094 6.934036 3.173130 10.363669 6.781967 16 C 4.686626 6.418811 1.304024 8.895303 5.960070 17 C 5.988186 8.017792 2.306477 7.761526 7.304938 18 C 5.204299 7.341543 1.378436 6.864125 6.506960 19 C 8.225954 10.356629 6.488662 1.162745 9.065939 20 C 5.593343 7.834915 2.462649 5.394575 6.807653 21 C 6.496232 8.755424 3.732076 4.832575 7.665749 22 C 7.225819 9.476193 4.877386 3.510011 8.283385 23 C 7.165682 9.366153 5.090868 2.592474 8.126908 24 C 6.352779 8.506515 4.251784 3.512791 7.315866 25 C 5.516404 7.703285 2.870716 4.835626 6.616613 26 C 4.056711 4.393726 4.435154 11.367461 4.687820 27 C 4.438994 4.493817 5.194752 11.540806 4.816629 28 C 5.533265 5.086680 6.544344 12.856707 5.679711 29 C 6.226052 5.563266 7.216733 13.944091 6.361604 30 C 5.960505 5.478265 6.695688 13.811205 6.264108 31 C 4.944563 4.915290 5.369552 12.588761 5.478020 32 H 2.100172 2.150119 6.319135 9.605450 1.081645 33 H 3.233340 2.147391 6.160944 12.276304 3.145220 34 H 3.206453 4.975172 1.942035 8.178854 4.334235 35 H 5.083969 6.146748 3.322944 10.951601 6.147654 36 H 6.854844 8.906495 3.349886 7.715604 8.155457 37 H 6.854184 9.074220 4.072065 5.636176 8.050556 38 H 8.051629 10.284232 5.836265 3.489734 9.077088 39 H 6.624375 8.657089 4.892294 3.495330 7.464925 40 H 5.116458 7.191974 2.522984 5.650663 6.193198 41 H 4.220673 4.536700 4.938849 10.734995 4.603698 42 H 7.176378 6.293400 8.290120 14.946734 7.191800 43 H 6.756010 6.158010 7.454994 14.721720 7.036090 44 H 3.256078 3.965134 4.097907 10.996646 4.117077 45 H 2.505639 4.183675 2.765105 9.240766 3.738091 46 H 5.633486 6.950992 2.992136 9.638394 6.657043 47 H 6.632156 7.925063 3.468085 10.535678 7.739740 48 H 6.093882 6.953588 4.181058 11.328304 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380771 1.554423 0.000000 14 C 4.800025 2.546264 1.566548 0.000000 15 C 5.893159 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969383 2.523619 1.504073 2.481474 17 C 7.207549 4.788052 4.820373 3.915443 4.674775 18 C 6.663417 4.388046 4.275890 3.671875 4.348123 19 C 10.363214 8.982034 8.942458 8.924288 9.262593 20 C 7.374444 5.370971 5.290828 4.935187 5.478709 21 C 8.360750 6.411543 6.534541 6.147676 6.770328 22 C 9.239594 7.494090 7.602971 7.346218 7.885105 23 C 9.244093 7.690564 7.641199 7.546570 7.933393 24 C 8.359632 6.847513 6.610520 6.601118 6.869898 25 C 7.383633 5.647291 5.354022 5.238793 5.560067 26 C 3.315885 2.517345 1.524932 2.537688 2.999557 27 C 3.720886 3.583575 2.533517 3.623670 3.667296 28 C 4.394321 4.725592 3.809221 4.771753 4.661051 29 C 4.718636 5.085633 4.353148 5.125935 5.099758 30 C 4.399861 4.398147 3.851319 4.424138 4.640655 31 C 3.705008 3.113844 2.564702 3.126796 3.619005 32 H 3.129434 4.454286 5.221557 6.625902 7.631911 33 H 1.081144 2.864366 3.580403 4.879152 5.915468 34 H 4.344721 2.648710 1.923964 2.492211 3.091436 35 H 4.927429 2.742120 2.169522 1.093772 2.155367 36 H 8.127187 5.746367 5.879658 4.951701 5.673927 37 H 8.601282 6.559595 6.823071 6.313072 7.049341 38 H 10.075624 8.354266 8.564266 8.277800 8.865034 39 H 8.610460 7.307317 6.953808 7.077697 7.211269 40 H 6.835754 5.160770 4.637873 4.613591 4.786175 41 H 3.990234 3.820513 2.723187 3.863753 3.820309 42 H 5.551924 6.133625 5.436981 6.177053 6.064179 43 H 5.055980 5.079276 4.700473 5.098558 5.353198 44 H 2.733998 1.091549 2.188624 2.822700 4.232413 45 H 3.304060 1.091520 2.178086 2.726735 4.173004 46 H 6.061661 4.221148 2.782395 2.168442 1.092262 47 H 6.849406 4.714380 3.515381 2.173113 1.093193 48 H 5.880348 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612761 5.701394 0.000000 20 C 3.596955 2.536027 1.469676 4.231837 0.000000 21 C 4.723013 3.030480 2.503264 3.718677 1.402651 22 C 5.979325 4.407761 3.774787 2.452799 2.424645 23 C 6.328261 5.208195 4.271680 1.429731 2.802108 24 C 5.543901 4.943373 3.764117 2.453887 2.424551 25 C 4.160130 3.762907 2.486296 3.720414 1.401997 26 C 3.865436 6.248525 5.762349 10.310599 6.773350 27 C 4.875123 7.242419 6.562526 10.548838 7.383019 28 C 6.130002 8.534819 7.915337 11.885302 8.763146 29 C 6.579081 8.991343 8.559665 12.932999 9.558444 30 C 5.873203 8.218324 7.969409 12.749340 9.103674 31 C 4.531129 6.856132 6.616175 11.506440 7.774180 32 H 6.739205 7.892373 7.007160 8.846667 7.095148 33 H 5.737073 7.636475 7.222890 11.284380 8.080430 34 H 2.451356 4.203045 3.188338 7.116478 3.797054 35 H 2.118916 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080457 2.214748 6.607005 2.939207 37 H 4.829256 2.744019 2.729614 4.584264 2.162367 38 H 6.867877 5.072474 4.649563 2.673110 3.408425 39 H 6.186138 5.882496 4.633886 2.675498 3.408149 40 H 3.779939 4.032003 2.685358 4.595207 2.151085 41 H 4.892654 7.141394 6.285173 9.786043 6.919144 42 H 7.643616 10.058197 9.636310 13.951347 10.629039 43 H 6.517487 8.776754 8.669512 13.641703 9.878476 44 H 3.392982 5.151518 5.020599 9.902085 6.142454 45 H 2.547954 3.918384 3.536904 8.147957 4.488103 46 H 2.767531 4.802921 4.192388 8.574535 5.087288 47 H 2.691523 4.483816 4.393684 9.426439 5.577418 48 H 3.436165 5.707985 5.404844 10.243100 6.527680 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044099 9.088130 9.048110 7.941216 6.728592 27 C 8.712924 9.623842 9.384619 8.164764 7.077450 28 C 10.096309 11.007789 10.744719 9.503122 8.439627 29 C 10.855136 11.866338 11.729837 10.542842 9.397988 30 C 10.334868 11.445724 11.471799 10.379197 9.145868 31 C 8.979928 10.114265 10.201103 9.160496 7.895954 32 H 7.857832 8.307039 8.049481 7.297338 6.790231 33 H 9.097082 10.058948 10.116476 9.211536 8.156657 34 H 5.123360 6.016243 5.864043 4.747894 3.558920 35 H 6.803953 8.074515 8.405416 7.547601 6.172037 36 H 2.933186 4.252978 5.274880 5.285303 4.288609 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266562 9.062856 8.692451 7.421062 6.435030 42 H 11.932654 12.932962 12.767778 11.560263 10.437065 43 H 11.063161 12.226250 12.335523 11.288831 10.022833 44 H 7.105379 8.265372 8.581985 7.805200 6.567976 45 H 5.426022 6.531234 6.837131 6.119668 4.926669 46 H 6.445126 7.430908 7.308495 6.148848 4.919225 47 H 6.777132 7.930995 8.083290 7.115134 5.804322 48 H 7.833741 8.935997 8.936175 7.821952 6.540030 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662978 5.659336 6.498406 7.268838 7.272442 33 H 3.142711 3.632319 4.046999 4.067669 3.625139 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054661 4.101398 36 H 7.302291 8.318354 9.605452 10.031005 9.213103 37 H 8.343055 9.152877 10.522996 11.167881 10.523243 38 H 10.065577 10.646663 12.032760 12.861854 12.395192 39 H 8.167414 8.206756 9.491429 10.623753 10.601618 40 H 5.910723 6.143568 7.483063 8.490375 8.330093 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979118 4.917232 4.973658 4.041814 45 H 3.462085 4.492248 5.717550 6.138234 5.431569 46 H 3.323466 3.655331 4.737612 5.442787 5.225401 47 H 4.009568 4.729383 5.642829 5.963888 5.409973 48 H 2.667219 3.192922 3.930892 4.239362 3.851912 31 32 33 34 35 31 C 0.000000 32 H 6.520187 0.000000 33 H 3.129223 4.160563 0.000000 34 H 4.437011 4.965038 4.924320 0.000000 35 H 2.829779 7.123275 4.806224 3.493010 0.000000 36 H 7.853218 8.691313 8.563104 5.244604 5.204530 37 H 9.145329 8.307531 9.275642 5.649964 6.815983 38 H 11.047889 9.056137 10.900391 7.038777 8.943678 39 H 9.459609 7.360674 9.483827 5.034948 8.086728 40 H 7.139309 6.438347 7.566510 2.776339 5.629820 41 H 3.369205 5.305066 4.174148 3.167979 4.521602 42 H 3.390748 8.057218 4.834889 6.932913 6.062098 43 H 2.135870 8.064428 4.148550 6.558733 4.572882 44 H 2.799368 5.152824 2.701383 3.637385 2.573018 45 H 4.103265 4.585098 3.798311 2.551287 3.016215 46 H 4.249012 7.400538 6.235325 2.668205 3.062461 47 H 4.431188 8.584757 6.843718 3.903112 2.516863 48 H 3.068432 7.892878 5.739116 3.761153 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315934 0.000000 38 H 4.714946 2.459013 0.000000 39 H 6.299199 4.958234 4.302894 0.000000 40 H 4.759175 4.298849 4.957968 2.474824 0.000000 41 H 8.218411 8.817428 10.107312 7.361389 5.456735 42 H 11.093870 12.251141 13.933737 11.599976 9.509224 43 H 9.721997 11.168135 13.144404 11.563647 9.248796 44 H 6.043250 7.113455 9.072573 8.321508 6.124869 45 H 4.824382 5.521394 7.348680 6.694385 4.615320 46 H 5.814198 6.882560 8.457421 6.374084 4.037210 47 H 5.374115 6.966548 8.862227 7.532025 5.144456 48 H 6.704063 8.114122 9.926237 8.087107 5.700902 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973437 4.521666 0.000000 45 H 4.568170 7.197294 6.080686 1.773292 0.000000 46 H 3.496248 6.398242 6.060292 4.768121 4.402129 47 H 4.898809 6.878392 5.989542 4.921025 4.819254 48 H 3.556970 5.136671 4.548888 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730267695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000011 -0.000009 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000083 -0.000000837 -0.000000701 2 9 0.000000044 -0.000000064 -0.000000084 3 9 0.000000834 0.000001243 0.000000498 4 8 0.000000212 0.000000324 0.000000110 5 7 -0.000000445 0.000000286 0.000000409 6 7 -0.000000558 0.000000244 0.000000799 7 7 -0.000000731 0.000000571 0.000000994 8 7 0.000000042 -0.000000348 -0.000000299 9 7 -0.000000289 -0.000000337 0.000000003 10 6 -0.000000654 0.000000519 0.000001003 11 6 -0.000000505 0.000000451 0.000000784 12 6 -0.000000374 -0.000000067 0.000000194 13 6 0.000000085 0.000000142 0.000000007 14 6 0.000000239 -0.000000184 -0.000000334 15 6 0.000000649 -0.000000022 -0.000000522 16 6 -0.000000006 -0.000000370 -0.000000456 17 6 -0.000000180 -0.000000900 -0.000000652 18 6 -0.000000114 -0.000000597 -0.000000385 19 6 -0.000000407 -0.000000288 -0.000000197 20 6 -0.000000159 -0.000000529 -0.000000402 21 6 -0.000000395 -0.000000787 -0.000000428 22 6 -0.000000404 -0.000000753 -0.000000321 23 6 -0.000000225 -0.000000427 -0.000000201 24 6 -0.000000041 -0.000000153 -0.000000094 25 6 0.000000017 -0.000000224 -0.000000161 26 6 0.000000277 0.000000353 0.000000122 27 6 0.000000474 0.000000702 0.000000269 28 6 0.000000624 0.000000916 0.000000370 29 6 0.000000598 0.000000819 0.000000297 30 6 0.000000391 0.000000484 0.000000138 31 6 0.000000228 0.000000248 0.000000081 32 1 -0.000000780 0.000000611 0.000001172 33 1 -0.000000414 0.000000381 0.000000754 34 1 0.000000129 0.000000108 0.000000052 35 1 0.000000156 -0.000000313 -0.000000394 36 1 -0.000000357 -0.000001137 -0.000000772 37 1 -0.000000577 -0.000001025 -0.000000494 38 1 -0.000000635 -0.000000922 -0.000000375 39 1 0.000000112 0.000000091 -0.000000016 40 1 0.000000207 -0.000000021 -0.000000170 41 1 0.000000517 0.000000787 0.000000318 42 1 0.000000715 0.000000996 0.000000368 43 1 0.000000339 0.000000389 0.000000096 44 1 -0.000000388 -0.000000155 0.000000184 45 1 -0.000000412 -0.000000226 0.000000134 46 1 0.000000734 0.000000119 -0.000000453 47 1 0.000000737 -0.000000232 -0.000000774 48 1 0.000000777 0.000000130 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001243 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000018 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 25 DE= 1.09D-11 DEPred=-3.10D-11 R=-3.52D-01 Trust test=-3.52D-01 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00227 0.00262 0.00303 0.00335 0.00774 Eigenvalues --- 0.00944 0.00976 0.01379 0.01530 0.01624 Eigenvalues --- 0.01792 0.01879 0.02019 0.02057 0.02066 Eigenvalues --- 0.02129 0.02137 0.02161 0.02174 0.02182 Eigenvalues --- 0.02185 0.02203 0.02205 0.02217 0.02228 Eigenvalues --- 0.02234 0.02250 0.02258 0.02262 0.02327 Eigenvalues --- 0.02370 0.02471 0.02515 0.03084 0.04405 Eigenvalues --- 0.04643 0.04827 0.05133 0.05250 0.05546 Eigenvalues --- 0.05617 0.05845 0.06165 0.06480 0.07138 Eigenvalues --- 0.07302 0.08279 0.08407 0.09627 0.12558 Eigenvalues --- 0.14497 0.15239 0.15746 0.15909 0.15929 Eigenvalues --- 0.15997 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16016 0.16050 0.16150 0.16650 0.18265 Eigenvalues --- 0.18987 0.19331 0.20692 0.21612 0.21889 Eigenvalues --- 0.22084 0.22675 0.22952 0.23387 0.23591 Eigenvalues --- 0.23920 0.24224 0.24587 0.24848 0.24981 Eigenvalues --- 0.25018 0.25051 0.25107 0.25818 0.26663 Eigenvalues --- 0.27368 0.28672 0.29349 0.29687 0.30784 Eigenvalues --- 0.31816 0.33377 0.33605 0.34444 0.34521 Eigenvalues --- 0.34588 0.34714 0.34791 0.34908 0.35330 Eigenvalues --- 0.35415 0.35445 0.35458 0.35485 0.35501 Eigenvalues --- 0.35664 0.35765 0.35889 0.36017 0.36138 Eigenvalues --- 0.38395 0.39003 0.41078 0.41647 0.42293 Eigenvalues --- 0.42898 0.44349 0.45352 0.45515 0.46078 Eigenvalues --- 0.46508 0.46834 0.46925 0.47437 0.47657 Eigenvalues --- 0.47995 0.48229 0.49923 0.50186 0.52084 Eigenvalues --- 0.53078 0.53508 0.54230 0.55738 0.59066 Eigenvalues --- 0.62694 0.65831 1.26152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.49494810D-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= 2.27371780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90212 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A17 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 -0.00000 0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 0.00000 0.00000 1.94549 A28 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 -0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 -0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 -0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09317 A50 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 -0.00000 0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 -0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A57 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A58 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A59 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A65 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A68 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A71 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A72 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A73 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07603 A74 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A75 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 A76 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 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0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.092134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962246 7.976464 6.689525 2 9 0 -2.018757 10.803910 2.789788 3 9 0 2.369906 9.382499 -0.061235 4 8 0 1.086282 8.435727 4.455820 5 7 0 1.114145 11.200286 5.100156 6 7 0 2.096285 10.928768 5.985905 7 7 0 2.723657 12.599163 4.592850 8 7 0 -0.483925 7.381193 6.490535 9 7 0 3.759239 4.203520 11.984445 10 6 0 3.034975 11.792294 5.640002 11 6 0 1.507059 12.193476 4.279040 12 6 0 -0.113066 10.439065 5.103834 13 6 0 -0.055375 9.197372 4.170506 14 6 0 -1.348497 8.336350 4.371876 15 6 0 -1.354737 7.108744 3.451424 16 6 0 -1.468036 7.891194 5.803582 17 6 0 -2.180918 7.281042 8.049388 18 6 0 -0.860352 7.035510 7.770728 19 6 0 2.978626 4.687930 11.271728 20 6 0 0.126798 6.442306 8.683741 21 6 0 -0.106223 6.378219 10.065415 22 6 0 0.822699 5.802381 10.916478 23 6 0 2.016645 5.281933 10.396581 24 6 0 2.264903 5.349356 9.019024 25 6 0 1.326701 5.924565 8.176029 26 6 0 0.058439 9.651185 2.719121 27 6 0 1.176160 9.303344 1.958990 28 6 0 1.283465 9.733293 0.644820 29 6 0 0.309818 10.510782 0.036321 30 6 0 -0.809800 10.865619 0.782224 31 6 0 -0.914502 10.434887 2.094896 32 1 0 3.977107 11.845177 6.168724 33 1 0 0.882139 12.584854 3.488363 34 1 0 0.932564 8.015381 5.323116 35 1 0 -2.212059 8.964399 4.134909 36 1 0 -2.730996 7.073131 8.955796 37 1 0 -1.014114 6.798778 10.485706 38 1 0 0.635812 5.759942 11.984141 39 1 0 3.189414 4.948504 8.617306 40 1 0 1.514659 5.971121 7.109259 41 1 0 1.956943 8.699811 2.404505 42 1 0 0.428943 10.828494 -0.993373 43 1 0 -1.603650 11.471429 0.359212 44 1 0 -0.937728 11.093528 4.815580 45 1 0 -0.268807 10.114816 6.134379 46 1 0 -0.466687 6.498849 3.631509 47 1 0 -2.242573 6.497887 3.634923 48 1 0 -1.359694 7.414532 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908418 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646606 4.245612 4.790392 0.000000 5 N 5.434711 3.912798 5.614378 2.838790 0.000000 6 N 5.899145 5.211940 6.247697 3.094595 1.350138 7 N 7.622000 5.381864 5.668561 4.475933 2.191973 8 N 2.556565 5.269367 7.421272 2.778067 4.367202 9 N 9.351452 12.707954 13.185237 9.040822 10.165859 10 C 7.185313 5.885646 6.225234 4.057860 2.081225 11 C 6.600630 4.071872 5.242527 3.785364 1.347234 12 C 4.086153 3.019864 5.827472 2.423163 1.444133 13 C 4.035589 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846703 15 C 3.717839 3.812209 5.601937 2.954365 5.055137 16 C 1.739204 4.227311 7.165882 2.938965 4.255884 17 C 1.715609 6.332478 9.534586 4.992156 5.908966 18 C 2.544082 6.352362 8.791050 4.091284 5.326908 19 C 8.191764 11.589752 12.281921 8.005220 9.163807 20 C 3.984059 7.639743 9.494782 4.771756 6.037823 21 C 4.701903 8.728074 10.849238 6.092862 7.028188 22 C 6.076149 9.956519 11.649948 6.981697 7.940524 23 C 6.766988 10.229369 11.238565 6.790039 7.993342 24 C 6.296932 9.322300 9.936216 5.633619 7.135485 25 C 4.981471 8.000730 8.994337 4.494851 6.110597 26 C 5.262446 2.376660 3.625666 2.355828 3.030438 27 C 6.423782 3.626213 2.347894 2.644806 3.670035 28 C 7.592824 4.080660 1.342357 4.030668 4.693693 29 C 7.835452 3.617979 2.350851 4.943756 5.173469 30 C 6.919281 2.344291 3.608545 4.795290 4.738998 31 C 5.598903 1.355889 4.067402 3.684255 3.705783 32 H 7.961960 6.960735 6.889142 4.786989 3.123184 33 H 6.801764 3.474905 5.006814 4.265314 2.137459 34 H 4.127727 4.785806 5.738136 0.975973 3.197859 35 H 2.839869 2.287033 6.227105 3.355820 4.122441 36 H 2.450606 7.241937 10.614105 6.056241 6.832604 37 H 4.426415 8.733701 11.373881 6.591721 7.273713 38 H 6.774360 10.817785 12.697287 8.002398 8.787229 39 H 7.122346 9.765797 9.780030 5.822530 7.467387 40 H 4.923440 7.382324 7.986547 3.646715 5.616144 41 H 6.563769 4.514629 2.591616 2.244033 3.772164 42 H 8.869113 4.506013 2.593669 5.987582 6.143194 43 H 7.357542 2.554524 4.508830 5.764843 5.471423 44 H 4.162503 2.314375 6.136073 3.360052 2.074263 45 H 3.483583 3.837117 6.773827 2.733710 2.039711 46 H 4.214573 4.653060 5.477049 2.615855 5.172955 47 H 3.469109 4.393880 6.577046 3.938321 5.960454 48 H 4.611257 3.474529 4.883864 3.352957 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415589 6.412255 0.000000 9 N 9.163888 11.233651 7.634467 0.000000 10 C 1.321539 1.358118 5.706477 9.917963 0.000000 11 C 2.204555 1.320292 5.657986 11.326296 2.085112 12 C 2.428805 3.601962 3.378026 10.060794 3.468266 13 C 3.305003 4.412887 2.977365 10.027337 4.294566 14 C 4.603503 5.899393 2.479622 10.055866 5.724204 15 C 5.738095 6.934036 3.173128 10.363664 6.781968 16 C 4.686627 6.418811 1.304024 8.895302 5.960070 17 C 5.988182 8.017788 2.306477 7.761525 7.304934 18 C 5.204301 7.341543 1.378436 6.864124 6.506962 19 C 8.225965 10.356642 6.488661 1.162745 9.065952 20 C 5.593348 7.834919 2.462649 5.394575 6.807658 21 C 6.496225 8.755418 3.732075 4.832575 7.665743 22 C 7.225816 9.476190 4.877385 3.510010 8.283382 23 C 7.165692 9.366163 5.090868 2.592474 8.126920 24 C 6.352801 8.506537 4.251784 3.512791 7.315890 25 C 5.516425 7.703305 2.870717 4.835625 6.616636 26 C 4.056712 4.393725 4.435154 11.367463 4.687820 27 C 4.438995 4.493817 5.194752 11.540808 4.816629 28 C 5.533266 5.086680 6.544344 12.856708 5.679711 29 C 6.226052 5.563265 7.216733 13.944093 6.361604 30 C 5.960505 5.478263 6.695688 13.811207 6.264107 31 C 4.944563 4.915289 5.369552 12.588763 5.478019 32 H 2.100172 2.150119 6.319140 9.605467 1.081645 33 H 3.233340 2.147390 6.160946 12.276313 3.145220 34 H 3.206456 4.975175 1.942036 8.178855 4.334239 35 H 5.083970 6.146748 3.322944 10.951601 6.147655 36 H 6.854840 8.906490 3.349886 7.715603 8.155452 37 H 6.854167 9.074202 4.072063 5.636176 8.050538 38 H 8.051620 10.284222 5.836264 3.489734 9.077078 39 H 6.624406 8.657122 4.892295 3.495330 7.464961 40 H 5.116490 7.192005 2.522986 5.650663 6.193232 41 H 4.220675 4.536701 4.938850 10.734997 4.603700 42 H 7.176378 6.293399 8.290120 14.946736 7.191800 43 H 6.756010 6.158008 7.454994 14.721722 7.036088 44 H 3.256078 3.965134 4.097907 10.996651 4.117077 45 H 2.505638 4.183675 2.765108 9.240771 3.738090 46 H 5.633488 6.950993 2.992132 9.638388 6.657044 47 H 6.632157 7.925064 3.468082 10.535672 7.739741 48 H 6.093883 6.953588 4.181055 11.328298 6.997158 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380772 1.554423 0.000000 14 C 4.800025 2.546264 1.566548 0.000000 15 C 5.893159 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969382 2.523618 1.504073 2.481474 17 C 7.207545 4.788048 4.820372 3.915443 4.674777 18 C 6.663417 4.388045 4.275890 3.671874 4.348123 19 C 10.363224 8.982039 8.942460 8.924287 9.262588 20 C 7.374447 5.370973 5.290829 4.935187 5.478707 21 C 8.360743 6.411537 6.534537 6.147675 6.770328 22 C 9.239591 7.494086 7.602969 7.346217 7.885104 23 C 9.244101 7.690568 7.641200 7.546569 7.933389 24 C 8.359650 6.847524 6.610526 6.601119 6.869892 25 C 7.383650 5.647302 5.354028 5.238794 5.560062 26 C 3.315885 2.517345 1.524932 2.537688 2.999557 27 C 3.720886 3.583575 2.533517 3.623670 3.667296 28 C 4.394321 4.725593 3.809221 4.771753 4.661051 29 C 4.718635 5.085633 4.353148 5.125934 5.099758 30 C 4.399860 4.398147 3.851319 4.424138 4.640656 31 C 3.705007 3.113844 2.564702 3.126795 3.619006 32 H 3.129434 4.454286 5.221557 6.625903 7.631913 33 H 1.081144 2.864366 3.580403 4.879151 5.915468 34 H 4.344724 2.648711 1.923964 2.492211 3.091434 35 H 4.927428 2.742120 2.169523 1.093772 2.155367 36 H 8.127182 5.746362 5.879656 4.951701 5.673929 37 H 8.601266 6.559582 6.823063 6.313070 7.049342 38 H 10.075615 8.354258 8.564261 8.277798 8.865034 39 H 8.610487 7.307333 6.953817 7.077698 7.211261 40 H 6.835781 5.160789 4.637885 4.613592 4.786166 41 H 3.990236 3.820514 2.723188 3.863753 3.820309 42 H 5.551923 6.133626 5.436981 6.177052 6.064179 43 H 5.055978 5.079276 4.700473 5.098558 5.353199 44 H 2.733998 1.091549 2.188624 2.822700 4.232413 45 H 3.304060 1.091520 2.178086 2.726736 4.173004 46 H 6.061662 4.221148 2.782395 2.168442 1.092262 47 H 6.849406 4.714380 3.515381 2.173113 1.093193 48 H 5.880348 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741726 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723013 3.030481 2.503264 3.718677 1.402651 22 C 5.979324 4.407762 3.774787 2.452799 2.424645 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943372 3.764117 2.453887 2.424551 25 C 4.160130 3.762906 2.486296 3.720413 1.401997 26 C 3.865436 6.248523 5.762349 10.310600 6.773350 27 C 4.875123 7.242418 6.562526 10.548839 7.383019 28 C 6.130001 8.534818 7.915337 11.885303 8.763146 29 C 6.579081 8.991342 8.559665 12.933001 9.558445 30 C 5.873203 8.218322 7.969408 12.749341 9.103674 31 C 4.531129 6.856130 6.616174 11.506442 7.774180 32 H 6.739206 7.892370 7.007162 8.846683 7.095154 33 H 5.737072 7.636470 7.222890 11.284389 8.080432 34 H 2.451356 4.203044 3.188337 7.116480 3.797054 35 H 2.118916 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080458 2.214748 6.607004 2.939207 37 H 4.829254 2.744022 2.729613 4.584264 2.162366 38 H 6.867876 5.072475 4.649563 2.673110 3.408425 39 H 6.186138 5.882494 4.633886 2.675498 3.408149 40 H 3.779939 4.032000 2.685357 4.595207 2.151085 41 H 4.892654 7.141394 6.285173 9.786045 6.919145 42 H 7.643615 10.058196 9.636310 13.951348 10.629039 43 H 6.517486 8.776752 8.669511 13.641704 9.878476 44 H 3.392980 5.151512 5.020597 9.902089 6.142455 45 H 2.547954 3.918379 3.536903 8.147961 4.488104 46 H 2.767530 4.802922 4.192387 8.574529 5.087284 47 H 2.691523 4.483820 4.393684 9.426434 5.577416 48 H 3.436165 5.707986 5.404843 10.243095 6.527677 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044095 9.088127 9.048112 7.941221 6.728598 27 C 8.712921 9.623839 9.384620 8.164769 7.077455 28 C 10.096305 11.007786 10.744720 9.503127 8.439632 29 C 10.855132 11.866335 11.729838 10.542847 9.397993 30 C 10.334864 11.445722 11.471800 10.379202 9.145873 31 C 8.979925 10.114262 10.201104 9.160502 7.895959 32 H 7.857826 8.307037 8.049494 7.297366 6.790256 33 H 9.097076 10.058945 10.116483 9.211551 8.156671 34 H 5.123356 6.016240 5.864044 4.747900 3.558927 35 H 6.803952 8.074515 8.405416 7.547602 6.172038 36 H 2.933188 4.252979 5.274879 5.285300 4.288606 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143982 1.084202 41 H 8.266559 9.062853 8.692452 7.421068 6.435035 42 H 11.932650 12.932959 12.767779 11.560268 10.437069 43 H 11.063157 12.226248 12.335524 11.288836 10.022837 44 H 7.105372 8.265368 8.581988 7.805210 6.567985 45 H 5.426015 6.531229 6.837135 6.119679 4.926681 46 H 6.445124 7.430906 7.308489 6.148840 4.919217 47 H 6.777134 7.930995 8.083285 7.115125 5.804314 48 H 7.833740 8.935995 8.936170 7.821946 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662978 5.659336 6.498406 7.268837 7.272442 33 H 3.142710 3.632319 4.046999 4.067669 3.625137 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762479 4.040981 4.999061 5.054660 4.101398 36 H 7.302289 8.318353 9.605451 10.031004 9.213101 37 H 8.343047 9.152870 10.522988 11.167874 10.523236 38 H 10.065572 10.646658 12.032755 12.861849 12.395188 39 H 8.167423 8.206765 9.491437 10.623762 10.601626 40 H 5.910733 6.143579 7.483072 8.490384 8.330101 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979119 4.917233 4.973659 4.041815 45 H 3.462085 4.492248 5.717550 6.138234 5.431569 46 H 3.323467 3.655333 4.737613 5.442788 5.225402 47 H 4.009568 4.729383 5.642828 5.963888 5.409972 48 H 2.667219 3.192921 3.930891 4.239362 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520187 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965042 4.924322 0.000000 35 H 2.829778 7.123276 4.806223 3.493010 0.000000 36 H 7.853216 8.691309 8.563098 5.244603 5.204530 37 H 9.145321 8.307513 9.275627 5.649956 6.815981 38 H 11.047885 9.056126 10.900383 7.038773 8.943677 39 H 9.459617 7.360714 9.483850 5.034957 8.086730 40 H 7.139318 6.438384 7.566534 2.776354 5.629822 41 H 3.369205 5.305068 4.174149 3.167979 4.521602 42 H 3.390748 8.057218 4.834889 6.932912 6.062097 43 H 2.135870 8.064426 4.148548 6.558733 4.572882 44 H 2.799369 5.152823 2.701384 3.637386 2.573018 45 H 4.103266 4.585098 3.798311 2.551288 3.016217 46 H 4.249013 7.400540 6.235325 2.668202 3.062461 47 H 4.431188 8.584759 6.843717 3.903111 2.516863 48 H 3.068433 7.892879 5.739115 3.761151 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315940 0.000000 38 H 4.714948 2.459013 0.000000 39 H 6.299196 4.958234 4.302894 0.000000 40 H 4.759171 4.298849 4.957968 2.474824 0.000000 41 H 8.218411 8.817421 10.107307 7.361398 5.456746 42 H 11.093869 12.251133 13.933732 11.599984 9.509232 43 H 9.721995 11.168128 13.144400 11.563655 9.248803 44 H 6.043243 7.113441 9.072565 8.321523 6.124885 45 H 4.824377 5.521379 7.348672 6.694401 4.615339 46 H 5.814200 6.882560 8.457420 6.374073 4.037199 47 H 5.374119 6.966554 8.862230 7.532013 5.144443 48 H 6.704066 8.114123 9.926236 8.087099 5.700895 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973438 4.521667 0.000000 45 H 4.568169 7.197294 6.080687 1.773292 0.000000 46 H 3.496249 6.398243 6.060294 4.768121 4.402128 47 H 4.898809 6.878392 5.989542 4.921025 4.819254 48 H 3.556969 5.136671 4.548889 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2729372832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1108 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1451 173. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000101 -0.000000839 -0.000000663 2 9 0.000000029 -0.000000063 -0.000000075 3 9 0.000000812 0.000001245 0.000000508 4 8 0.000000236 0.000000353 0.000000056 5 7 -0.000000482 0.000000195 0.000000633 6 7 -0.000000585 0.000000280 0.000000628 7 7 -0.000000609 0.000000658 0.000001080 8 7 0.000000037 -0.000000303 -0.000000353 9 7 -0.000000335 -0.000000306 -0.000000034 10 6 -0.000000708 0.000000484 0.000000996 11 6 -0.000000489 0.000000337 0.000000732 12 6 -0.000000302 0.000000014 0.000000211 13 6 0.000000119 0.000000100 0.000000035 14 6 0.000000242 -0.000000201 -0.000000353 15 6 0.000000642 -0.000000024 -0.000000510 16 6 0.000000036 -0.000000423 -0.000000382 17 6 -0.000000243 -0.000000902 -0.000000656 18 6 -0.000000124 -0.000000578 -0.000000445 19 6 -0.000000421 -0.000000275 -0.000000223 20 6 -0.000000172 -0.000000524 -0.000000381 21 6 -0.000000396 -0.000000820 -0.000000331 22 6 -0.000000366 -0.000000782 -0.000000370 23 6 -0.000000191 -0.000000450 -0.000000138 24 6 -0.000000023 -0.000000158 0.000000010 25 6 0.000000068 -0.000000219 -0.000000223 26 6 0.000000282 0.000000353 0.000000123 27 6 0.000000483 0.000000693 0.000000277 28 6 0.000000658 0.000000917 0.000000325 29 6 0.000000598 0.000000810 0.000000303 30 6 0.000000377 0.000000490 0.000000158 31 6 0.000000223 0.000000277 0.000000044 32 1 -0.000000787 0.000000618 0.000001159 33 1 -0.000000462 0.000000415 0.000000688 34 1 0.000000101 0.000000107 0.000000090 35 1 0.000000150 -0.000000295 -0.000000395 36 1 -0.000000365 -0.000001136 -0.000000775 37 1 -0.000000589 -0.000001047 -0.000000510 38 1 -0.000000656 -0.000000937 -0.000000400 39 1 0.000000119 0.000000123 -0.000000031 40 1 0.000000215 0.000000001 -0.000000177 41 1 0.000000513 0.000000781 0.000000328 42 1 0.000000719 0.000000997 0.000000366 43 1 0.000000343 0.000000391 0.000000096 44 1 -0.000000415 -0.000000154 0.000000175 45 1 -0.000000425 -0.000000228 0.000000116 46 1 0.000000735 0.000000127 -0.000000453 47 1 0.000000735 -0.000000235 -0.000000778 48 1 0.000000775 0.000000134 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001245 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000034 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 26 DE= -3.64D-12 DEPred=-1.09D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00246 0.00304 0.00326 0.00774 Eigenvalues --- 0.00932 0.01001 0.01341 0.01573 0.01646 Eigenvalues --- 0.01793 0.01878 0.02019 0.02056 0.02067 Eigenvalues --- 0.02129 0.02138 0.02165 0.02174 0.02179 Eigenvalues --- 0.02189 0.02203 0.02206 0.02217 0.02229 Eigenvalues --- 0.02233 0.02250 0.02258 0.02263 0.02324 Eigenvalues --- 0.02374 0.02464 0.02510 0.03094 0.04392 Eigenvalues --- 0.04608 0.04782 0.05219 0.05304 0.05550 Eigenvalues --- 0.05622 0.05908 0.06250 0.06494 0.07169 Eigenvalues --- 0.07299 0.08292 0.08476 0.09621 0.12635 Eigenvalues --- 0.14885 0.15439 0.15769 0.15879 0.15929 Eigenvalues --- 0.15997 0.16002 0.16002 0.16007 0.16010 Eigenvalues --- 0.16016 0.16052 0.16142 0.16600 0.18339 Eigenvalues --- 0.19019 0.19455 0.20655 0.21581 0.21920 Eigenvalues --- 0.22152 0.22778 0.22965 0.23430 0.23614 Eigenvalues --- 0.23935 0.24380 0.24686 0.24890 0.24989 Eigenvalues --- 0.25007 0.25061 0.25112 0.25820 0.26548 Eigenvalues --- 0.27541 0.28747 0.29358 0.29819 0.30855 Eigenvalues --- 0.31840 0.33359 0.33577 0.34446 0.34523 Eigenvalues --- 0.34594 0.34707 0.34795 0.34935 0.35328 Eigenvalues --- 0.35415 0.35453 0.35463 0.35485 0.35501 Eigenvalues --- 0.35674 0.35790 0.35914 0.36014 0.36104 Eigenvalues --- 0.38275 0.39152 0.40889 0.41641 0.42328 Eigenvalues --- 0.42943 0.44365 0.45375 0.45757 0.46521 Eigenvalues --- 0.46522 0.46833 0.46921 0.47498 0.47660 Eigenvalues --- 0.48001 0.48263 0.49699 0.50397 0.52135 Eigenvalues --- 0.53321 0.54173 0.54711 0.55874 0.59157 Eigenvalues --- 0.62768 0.66081 1.26109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.67967075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93198289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 0.00000 0.00000 2.93744 R19 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10655 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90212 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91228 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 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-3.14091 D120 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.116094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962261 7.976438 6.689519 2 9 0 -2.018751 10.803930 2.789799 3 9 0 2.369879 9.382469 -0.061251 4 8 0 1.086274 8.435717 4.455814 5 7 0 1.114171 11.200270 5.100153 6 7 0 2.096300 10.928748 5.985912 7 7 0 2.723705 12.599122 4.592846 8 7 0 -0.483929 7.381207 6.490541 9 7 0 3.759257 4.203572 11.984455 10 6 0 3.035004 11.792258 5.640008 11 6 0 1.507104 12.193448 4.279030 12 6 0 -0.113052 10.439067 5.103834 13 6 0 -0.055377 9.197372 4.170505 14 6 0 -1.348506 8.336363 4.371882 15 6 0 -1.354767 7.108762 3.451423 16 6 0 -1.468044 7.891200 5.803586 17 6 0 -2.180932 7.281012 8.049380 18 6 0 -0.860360 7.035505 7.770727 19 6 0 2.978640 4.687972 11.271735 20 6 0 0.126793 6.442309 8.683741 21 6 0 -0.106265 6.378145 10.065407 22 6 0 0.822662 5.802318 10.916471 23 6 0 2.016654 5.281961 10.396585 24 6 0 2.264949 5.349460 9.019039 25 6 0 1.326740 5.924656 8.176042 26 6 0 0.058433 9.651184 2.719120 27 6 0 1.176145 9.303328 1.958982 28 6 0 1.283448 9.733276 0.644810 29 6 0 0.309806 10.510776 0.036318 30 6 0 -0.809805 10.865626 0.782228 31 6 0 -0.914503 10.434895 2.094900 32 1 0 3.977133 11.845134 6.168737 33 1 0 0.882196 12.584824 3.488344 34 1 0 0.932557 8.015376 5.323112 35 1 0 -2.212063 8.964423 4.134923 36 1 0 -2.731016 7.073089 8.955782 37 1 0 -1.014192 6.798631 10.485691 38 1 0 0.635745 5.759818 11.984126 39 1 0 3.189494 4.948678 8.617329 40 1 0 1.514729 5.971270 7.109281 41 1 0 1.956923 8.699786 2.404492 42 1 0 0.428927 10.828488 -0.993377 43 1 0 -1.603650 11.471444 0.359220 44 1 0 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6.332491 9.534587 4.992163 5.908995 18 C 2.544081 6.352365 8.791051 4.091286 5.326913 19 C 8.191765 11.589741 12.281916 8.005212 9.163771 20 C 3.984059 7.639742 9.494781 4.771755 6.037815 21 C 4.701901 8.728095 10.849261 6.092887 7.028236 22 C 6.076147 9.956533 11.649968 6.981716 7.940555 23 C 6.766988 10.229361 11.238562 6.790032 7.993313 24 C 6.296935 9.322272 9.936189 5.633585 7.135400 25 C 4.981474 8.000702 8.994310 4.494813 6.110514 26 C 5.262456 2.376660 3.625666 2.355828 3.030441 27 C 6.423786 3.626213 2.347894 2.644806 3.670039 28 C 7.592828 4.080661 1.342357 4.030669 4.693698 29 C 7.835457 3.617979 2.350851 4.943756 5.173474 30 C 6.919290 2.344291 3.608546 4.795290 4.739003 31 C 5.598915 1.355889 4.067402 3.684255 3.705788 32 H 7.961985 6.960743 6.889175 4.786993 3.123183 33 H 6.801808 3.474915 5.006786 4.265295 2.137459 34 H 4.127734 4.785805 5.738137 0.975972 3.197850 35 H 2.839872 2.287032 6.227105 3.355819 4.122440 36 H 2.450604 7.241950 10.614107 6.056250 6.832640 37 H 4.426411 8.733745 11.373924 6.591769 7.273814 38 H 6.774356 10.817812 12.697320 8.002430 8.787291 39 H 7.122350 9.765751 9.779981 5.822472 7.467255 40 H 4.923448 7.382276 7.986494 3.646636 5.616002 41 H 6.563769 4.514628 2.591617 2.244034 3.772167 42 H 8.869117 4.506013 2.593670 5.987582 6.143198 43 H 7.357553 2.554525 4.508830 5.764843 5.471429 44 H 4.162546 2.314375 6.136074 3.360053 2.074265 45 H 3.483622 3.837113 6.773829 2.733709 2.039710 46 H 4.214552 4.653054 5.477036 2.615858 5.172953 47 H 3.469074 4.393875 6.577038 3.938322 5.960454 48 H 4.611238 3.474520 4.883859 3.352963 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415572 6.412238 0.000000 9 N 9.163838 11.233588 7.634467 0.000000 10 C 1.321539 1.358118 5.706459 9.917898 0.000000 11 C 2.204555 1.320291 5.657973 11.326247 2.085112 12 C 2.428803 3.601963 3.378019 10.060771 3.468266 13 C 3.305008 4.412887 2.977361 10.027326 4.294570 14 C 4.603503 5.899393 2.479623 10.055867 5.724205 15 C 5.738099 6.934034 3.173141 10.363686 6.781971 16 C 4.686628 6.418814 1.304025 8.895302 5.960072 17 C 5.988204 8.017817 2.306477 7.761527 7.304958 18 C 5.204300 7.341545 1.378436 6.864124 6.506960 19 C 8.225918 10.356585 6.488660 1.162745 9.065892 20 C 5.593333 7.834904 2.462649 5.394575 6.807640 21 C 6.496273 8.755467 3.732081 4.832574 7.665791 22 C 7.225846 9.476220 4.877390 3.510009 8.283411 23 C 7.165653 9.366117 5.090867 2.592473 8.126871 24 C 6.352696 8.506423 4.251780 3.512791 7.315769 25 C 5.516323 7.703200 2.870710 4.835625 6.616524 26 C 4.056723 4.393730 4.435152 11.367454 4.687832 27 C 4.439013 4.493822 5.194750 11.540801 4.816647 28 C 5.533285 5.086688 6.544343 12.856702 5.679733 29 C 6.226069 5.563276 7.216732 13.944085 6.361623 30 C 5.960517 5.478276 6.695686 13.811197 6.264123 31 C 4.944573 4.915299 5.369549 12.588753 5.478032 32 H 2.100172 2.150119 6.319120 9.605390 1.081645 33 H 3.233340 2.147390 6.160935 12.276269 3.145220 34 H 3.206452 4.975161 1.942033 8.178848 4.334230 35 H 5.083967 6.146750 3.322943 10.951598 6.147654 36 H 6.854868 8.906527 3.349888 7.715609 8.155483 37 H 6.854272 9.074315 4.072075 5.636173 8.050649 38 H 8.051685 10.284292 5.836270 3.489732 9.077147 39 H 6.624248 8.656946 4.892286 3.495332 7.464777 40 H 5.116323 7.191834 2.522974 5.650662 6.193052 41 H 4.220695 4.536702 4.938847 10.734991 4.603717 42 H 7.176395 6.293412 8.290119 14.946729 7.191821 43 H 6.756020 6.158022 7.454992 14.721712 7.036104 44 H 3.256075 3.965138 4.097904 10.996629 4.117076 45 H 2.505631 4.183674 2.765098 9.240747 3.738085 46 H 5.633495 6.950988 2.992149 9.638417 6.657048 47 H 6.632159 7.925062 3.468095 10.535700 7.739743 48 H 6.093891 6.953588 4.181067 11.328322 6.997165 11 12 13 14 15 11 C 0.000000 12 C 2.526472 0.000000 13 C 3.380769 1.554425 0.000000 14 C 4.800024 2.546265 1.566548 0.000000 15 C 5.893154 3.919598 2.562769 1.534369 0.000000 16 C 5.448405 2.969391 2.523621 1.504073 2.481473 17 C 7.207578 4.788077 4.820382 3.915443 4.674765 18 C 6.663423 4.388055 4.275893 3.671875 4.348125 19 C 10.363180 8.982018 8.942450 8.924288 9.262608 20 C 7.374438 5.370972 5.290827 4.935188 5.478717 21 C 8.360793 6.411579 6.534561 6.147683 6.770328 22 C 9.239622 7.494114 7.602986 7.346224 7.885108 23 C 9.244067 7.690553 7.641192 7.546570 7.933407 24 C 8.359556 6.847468 6.610493 6.601115 6.869923 25 C 7.383562 5.647244 5.353993 5.238789 5.560091 26 C 3.315882 2.517346 1.524932 2.537687 2.999552 27 C 3.720880 3.583577 2.533517 3.623668 3.667290 28 C 4.394317 4.725595 3.809222 4.771752 4.661044 29 C 4.718635 5.085634 4.353148 5.125933 5.099750 30 C 4.399864 4.398147 3.851319 4.424137 4.640648 31 C 3.705012 3.113844 2.564702 3.126794 3.618998 32 H 3.129434 4.454285 5.221562 6.625903 7.631918 33 H 1.081144 2.864367 3.580394 4.879149 5.915456 34 H 4.344709 2.648709 1.923962 2.492212 3.091443 35 H 4.927431 2.742118 2.169522 1.093772 2.155366 36 H 8.127223 5.746395 5.879668 4.951700 5.673914 37 H 8.601373 6.559666 6.823111 6.313085 7.049333 38 H 10.075681 8.354309 8.564291 8.277807 8.865033 39 H 8.610340 7.307245 6.953764 7.077689 7.211301 40 H 6.835632 5.160688 4.637819 4.613582 4.786211 41 H 3.990226 3.820516 2.723187 3.863750 3.820303 42 H 5.551923 6.133626 5.436982 6.177051 6.064171 43 H 5.055985 5.079276 4.700473 5.098557 5.353191 44 H 2.734005 1.091549 2.188627 2.822703 4.232414 45 H 3.304063 1.091520 2.178085 2.726734 4.173004 46 H 6.061654 4.221150 2.782393 2.168442 1.092262 47 H 6.849403 4.714381 3.515380 2.173113 1.093192 48 H 5.880343 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612761 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723017 3.030475 2.503265 3.718676 1.402652 22 C 5.979327 4.407758 3.774787 2.452798 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943379 3.764118 2.453886 2.424552 25 C 4.160127 3.762913 2.486297 3.720413 1.401997 26 C 3.865437 6.248532 5.762351 10.310592 6.773349 27 C 4.875123 7.242422 6.562527 10.548833 7.383019 28 C 6.130001 8.534822 7.915338 11.885298 8.763146 29 C 6.579081 8.991347 8.559666 12.932993 9.558444 30 C 5.873204 8.218330 7.969410 12.749332 9.103673 31 C 4.531130 6.856140 6.616177 11.506432 7.774180 32 H 6.739205 7.892388 7.007157 8.846612 7.095131 33 H 5.737080 7.636506 7.222898 11.284349 8.080426 34 H 2.451358 4.203051 3.188341 7.116472 3.797054 35 H 2.118917 4.261199 4.332077 9.806401 5.702899 36 H 3.492956 1.080458 2.214751 6.607011 2.939211 37 H 4.829264 2.744008 2.729615 4.584262 2.162368 38 H 6.867881 5.072467 4.649563 2.673110 3.408425 39 H 6.186133 5.882502 4.633886 2.675499 3.408149 40 H 3.779934 4.032013 2.685360 4.595205 2.151086 41 H 4.892653 7.141396 6.285173 9.786039 6.919144 42 H 7.643616 10.058201 9.636311 13.951341 10.629039 43 H 6.517489 8.776761 8.669514 13.641695 9.878476 44 H 3.392991 5.151546 5.020608 9.902069 6.142456 45 H 2.547961 3.918413 3.536914 8.147939 4.488102 46 H 2.767530 4.802911 4.192392 8.574556 5.087299 47 H 2.691520 4.483798 4.393683 9.426459 5.577426 48 H 3.436165 5.707976 5.404846 10.243116 6.527687 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402380 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044119 9.088145 9.048105 7.941192 6.728567 27 C 8.712945 9.623858 9.384615 8.164740 7.077425 28 C 10.096329 11.007805 10.744716 9.503100 8.439604 29 C 10.855155 11.866353 11.729833 10.542820 9.397966 30 C 10.334886 11.445738 11.471794 10.379174 9.145846 31 C 8.979947 10.114278 10.201097 9.160473 7.895930 32 H 7.857872 8.307063 8.049436 7.297231 6.790134 33 H 9.097125 10.058977 10.116452 9.211465 8.156591 34 H 5.123381 6.016258 5.864038 4.747868 3.558890 35 H 6.803959 8.074519 8.405414 7.547594 6.172030 36 H 2.933178 4.252974 5.274886 5.285315 4.288622 37 H 1.085256 2.133599 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157671 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148748 40 H 3.395858 3.873267 3.396093 2.143981 1.084201 41 H 8.266582 9.062872 8.692448 7.421038 6.435003 42 H 11.932673 12.932977 12.767774 11.560242 10.437043 43 H 11.063179 12.226264 12.335518 11.288809 10.022811 44 H 7.105413 8.265396 8.581974 7.805159 6.567935 45 H 5.426060 6.531259 6.837118 6.119620 4.926619 46 H 6.445127 7.430914 7.308514 6.148880 4.919256 47 H 6.777121 7.930990 8.083307 7.115171 5.804359 48 H 7.833743 8.936003 8.936189 7.821975 6.540051 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383863 1.391340 0.000000 31 C 1.396588 2.381118 2.725072 2.396341 1.385496 32 H 5.662993 5.659360 6.498435 7.268863 7.272461 33 H 3.142696 3.632295 4.046976 4.067652 3.625131 34 H 3.196989 3.610476 4.996080 5.879204 5.637321 35 H 2.762479 4.040981 4.999062 5.054661 4.101398 36 H 7.302298 8.318358 9.605455 10.031008 9.213109 37 H 8.343093 9.152915 10.523033 11.167918 10.523280 38 H 10.065603 10.646690 12.032787 12.861880 12.395217 39 H 8.167373 8.206714 9.491388 10.623714 10.601579 40 H 5.910675 6.143520 7.483018 8.490333 8.330052 41 H 2.146722 1.082755 2.148989 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165285 1.084501 44 H 2.732736 3.979120 4.917234 4.973658 4.041814 45 H 3.462085 4.492249 5.717551 6.138233 5.431568 46 H 3.323460 3.655323 4.737602 5.442777 5.225392 47 H 4.009564 4.729377 5.642821 5.963880 5.409966 48 H 2.667214 3.192916 3.930885 4.239353 3.851903 31 32 33 34 35 31 C 0.000000 32 H 6.520201 0.000000 33 H 3.129219 4.160563 0.000000 34 H 4.437010 4.965035 4.924304 0.000000 35 H 2.829778 7.123275 4.806226 3.493010 0.000000 36 H 7.853226 8.691335 8.563142 5.244612 5.204530 37 H 9.145366 8.307624 9.275731 5.650001 6.815995 38 H 11.047914 9.056196 10.900448 7.038802 8.943684 39 H 9.459569 7.360508 9.483715 5.034904 8.086717 40 H 7.139267 6.438193 7.566398 2.776273 5.629809 41 H 3.369205 5.305092 4.174123 3.167979 4.521600 42 H 3.390748 8.057245 4.834872 6.932913 6.062097 43 H 2.135870 8.064444 4.148549 6.558733 4.572883 44 H 2.799369 5.152821 2.701395 3.637385 2.573018 45 H 4.103264 4.585091 3.798316 2.551285 3.016211 46 H 4.249004 7.400547 6.235308 2.668213 3.062461 47 H 4.431182 8.584762 6.843710 3.903118 2.516863 48 H 3.068423 7.892889 5.739100 3.761161 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315908 0.000000 38 H 4.714936 2.459011 0.000000 39 H 6.299215 4.958234 4.302895 0.000000 40 H 4.759194 4.298850 4.957967 2.474822 0.000000 41 H 8.218413 8.817465 10.107339 7.361344 5.456681 42 H 11.093873 12.251176 13.933763 11.599938 9.509184 43 H 9.722004 11.168171 13.144428 11.563610 9.248758 44 H 6.043280 7.113523 9.072615 8.321442 6.124797 45 H 4.824415 5.521470 7.348725 6.694311 4.615233 46 H 5.814186 6.882552 8.457422 6.374125 4.037259 47 H 5.374092 6.966519 8.862213 7.532077 5.144517 48 H 6.704051 8.114118 9.926239 8.087135 5.700933 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463441 5.973437 4.521666 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496239 6.398232 6.060284 4.768123 4.402131 47 H 4.898802 6.878384 5.989536 4.921027 4.819254 48 H 3.556966 5.136662 4.548879 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301955 0.0722033 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730612690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000025 -0.000018 0.000024 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1331 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1614 1399. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 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 -0.000000560 -0.000000829 -0.000000642 2 9 0.000000084 -0.000000119 -0.000000191 3 9 0.000001090 0.000001172 0.000000306 4 8 0.000000797 0.000000234 -0.000000461 5 7 -0.000001097 0.000000617 0.000000096 6 7 -0.000000260 0.000000546 0.000000790 7 7 -0.000000339 0.000000707 0.000001214 8 7 -0.000000587 -0.000000145 -0.000000636 9 7 -0.000000438 -0.000000208 -0.000000171 10 6 -0.000000399 0.000000354 0.000000984 11 6 -0.000001006 -0.000000353 0.000001192 12 6 -0.000000005 -0.000000911 -0.000000175 13 6 -0.000000488 0.000001421 0.000000058 14 6 0.000000255 -0.000000399 -0.000000511 15 6 0.000000687 -0.000000188 -0.000000437 16 6 0.000000876 -0.000000408 -0.000000310 17 6 -0.000000178 -0.000000644 -0.000000986 18 6 -0.000000036 -0.000000849 0.000000025 19 6 -0.000000033 -0.000000607 0.000000167 20 6 -0.000000162 -0.000000527 -0.000000093 21 6 -0.000000468 -0.000000733 -0.000000900 22 6 0.000000047 -0.000000898 -0.000000482 23 6 -0.000000587 -0.000000240 0.000000025 24 6 -0.000000202 -0.000000116 -0.000000155 25 6 0.000000017 -0.000000235 -0.000000162 26 6 0.000000515 -0.000000010 0.000000168 27 6 0.000000537 0.000000664 0.000000314 28 6 0.000000099 0.000001122 0.000000759 29 6 0.000000804 0.000000710 0.000000094 30 6 0.000000391 0.000000444 0.000000173 31 6 0.000000030 0.000000635 0.000000159 32 1 -0.000000724 0.000000673 0.000001171 33 1 -0.000000504 0.000000521 0.000000669 34 1 -0.000000092 -0.000000084 0.000000655 35 1 0.000000091 -0.000000262 -0.000000370 36 1 -0.000000158 -0.000001214 -0.000000763 37 1 -0.000000557 -0.000000970 -0.000000529 38 1 -0.000000568 -0.000000934 -0.000000378 39 1 0.000000129 0.000000062 0.000000073 40 1 0.000000108 -0.000000003 -0.000000187 41 1 0.000000560 0.000000821 0.000000303 42 1 0.000000712 0.000000977 0.000000415 43 1 0.000000306 0.000000392 0.000000137 44 1 -0.000000375 -0.000000099 0.000000018 45 1 -0.000000462 -0.000000096 0.000000293 46 1 0.000000698 0.000000167 -0.000000515 47 1 0.000000650 -0.000000292 -0.000000790 48 1 0.000000799 0.000000134 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000685 RMS 0.000000143 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 27 DE= -4.55D-12 DEPred=-2.12D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00248 0.00305 0.00339 0.00773 Eigenvalues --- 0.00903 0.00965 0.01374 0.01531 0.01623 Eigenvalues --- 0.01793 0.01880 0.02013 0.02059 0.02067 Eigenvalues --- 0.02129 0.02138 0.02162 0.02174 0.02184 Eigenvalues --- 0.02186 0.02203 0.02206 0.02220 0.02229 Eigenvalues --- 0.02235 0.02250 0.02259 0.02263 0.02332 Eigenvalues --- 0.02376 0.02464 0.02510 0.03088 0.04408 Eigenvalues --- 0.04626 0.04841 0.05177 0.05258 0.05550 Eigenvalues --- 0.05614 0.05890 0.06222 0.06486 0.07156 Eigenvalues --- 0.07242 0.08298 0.08488 0.09624 0.12612 Eigenvalues --- 0.14831 0.15331 0.15769 0.15887 0.15930 Eigenvalues --- 0.15997 0.16002 0.16002 0.16007 0.16010 Eigenvalues --- 0.16014 0.16054 0.16137 0.16607 0.18395 Eigenvalues --- 0.19047 0.19383 0.20775 0.21732 0.22001 Eigenvalues --- 0.22114 0.22860 0.22956 0.23358 0.23582 Eigenvalues --- 0.23883 0.24063 0.24626 0.24873 0.24997 Eigenvalues --- 0.25013 0.25066 0.25124 0.25822 0.26603 Eigenvalues --- 0.27518 0.28746 0.29395 0.29766 0.30912 Eigenvalues --- 0.31562 0.33339 0.33718 0.34441 0.34524 Eigenvalues --- 0.34597 0.34676 0.34796 0.34890 0.35331 Eigenvalues --- 0.35415 0.35445 0.35458 0.35485 0.35503 Eigenvalues --- 0.35669 0.35807 0.35895 0.36017 0.36145 Eigenvalues --- 0.38416 0.39123 0.40924 0.41637 0.42334 Eigenvalues --- 0.42882 0.44353 0.45304 0.45527 0.46344 Eigenvalues --- 0.46409 0.46843 0.46998 0.47466 0.47652 Eigenvalues --- 0.47998 0.48286 0.49548 0.50430 0.52046 Eigenvalues --- 0.52974 0.53794 0.54160 0.55864 0.59148 Eigenvalues --- 0.62743 0.65940 1.26123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.09398923D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39434 0.60566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 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-0.00000 -0.00000 -0.00023 D98 -3.13423 0.00000 -0.00000 0.00000 -0.00000 -3.13423 D99 3.13837 -0.00000 -0.00000 0.00000 -0.00000 3.13837 D100 0.00437 0.00000 -0.00000 0.00000 -0.00000 0.00437 D101 -3.12671 0.00000 0.00000 0.00000 0.00000 -3.12671 D102 0.01139 -0.00000 -0.00000 0.00000 0.00000 0.01139 D103 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D105 -0.01280 -0.00000 -0.00000 -0.00000 -0.00000 -0.01281 D106 3.12641 0.00000 0.00000 -0.00000 0.00000 3.12641 D107 -3.13851 -0.00000 0.00000 -0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D111 0.00384 0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00164 0.00000 -0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.160890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962252 7.976456 6.689524 2 9 0 -2.018755 10.803917 2.789792 3 9 0 2.369898 9.382490 -0.061240 4 8 0 1.086278 8.435723 4.455818 5 7 0 1.114154 11.200279 5.100155 6 7 0 2.096291 10.928757 5.985906 7 7 0 2.723675 12.599146 4.592848 8 7 0 -0.483927 7.381198 6.490537 9 7 0 3.759246 4.203540 11.984448 10 6 0 3.034987 11.792276 5.640002 11 6 0 1.507075 12.193465 4.279038 12 6 0 -0.113062 10.439065 5.103834 13 6 0 -0.055377 9.197372 4.170505 14 6 0 -1.348501 8.336354 4.371878 15 6 0 -1.354749 7.108750 3.451424 16 6 0 -1.468039 7.891197 5.803584 17 6 0 -2.180923 7.281033 8.049385 18 6 0 -0.860355 7.035509 7.770728 19 6 0 2.978632 4.687946 11.271730 20 6 0 0.126796 6.442308 8.683741 21 6 0 -0.106239 6.378190 10.065412 22 6 0 0.822685 5.802356 10.916475 23 6 0 2.016649 5.281944 10.396582 24 6 0 2.264921 5.349398 9.019030 25 6 0 1.326717 5.924602 8.176034 26 6 0 0.058437 9.651185 2.719120 27 6 0 1.176154 9.303339 1.958988 28 6 0 1.283460 9.733288 0.644817 29 6 0 0.309815 10.510781 0.036320 30 6 0 -0.809801 10.865622 0.782225 31 6 0 -0.914502 10.434891 2.094897 32 1 0 3.977119 11.845156 6.168725 33 1 0 0.882158 12.584845 3.488359 34 1 0 0.932560 8.015379 5.323115 35 1 0 -2.212061 8.964407 4.134914 36 1 0 -2.731003 7.073117 8.955792 37 1 0 -1.014144 6.798720 10.485700 38 1 0 0.635786 5.759893 11.984135 39 1 0 3.189446 4.948574 8.617315 40 1 0 1.514687 5.971181 7.109268 41 1 0 1.956936 8.699802 2.404501 42 1 0 0.428939 10.828493 -0.993374 43 1 0 -1.603649 11.471435 0.359215 44 1 0 -0.937720 11.093532 4.815580 45 1 0 -0.268804 10.114817 6.134379 46 1 0 -0.466700 6.498852 3.631505 47 1 0 -2.242586 6.497895 3.634925 48 1 0 -1.359708 7.414539 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908425 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646608 4.245612 4.790392 0.000000 5 N 5.434723 3.912800 5.614379 2.838788 0.000000 6 N 5.899155 5.211942 6.247702 3.094595 1.350138 7 N 7.622013 5.381868 5.668560 4.475929 2.191973 8 N 2.556564 5.269366 7.421271 2.778066 4.367196 9 N 9.351452 12.707950 13.185234 9.040819 10.165842 10 C 7.185323 5.885649 6.225237 4.057858 2.081225 11 C 6.600643 4.071876 5.242524 3.785360 1.347234 12 C 4.086165 3.019864 5.827472 2.423163 1.444133 13 C 4.035594 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846703 15 C 3.717832 3.812207 5.601936 2.954366 5.055137 16 C 1.739205 4.227313 7.165882 2.938965 4.255885 17 C 1.715608 6.332483 9.534586 4.992158 5.908975 18 C 2.544082 6.352363 8.791051 4.091285 5.326908 19 C 8.191765 11.589748 12.281918 8.005216 9.163792 20 C 3.984060 7.639743 9.494781 4.771755 6.037818 21 C 4.701903 8.728083 10.849246 6.092872 7.028206 22 C 6.076149 9.956525 11.649955 6.981704 7.940536 23 C 6.766989 10.229366 11.238563 6.790036 7.993330 24 C 6.296934 9.322289 9.936204 5.633605 7.135450 25 C 4.981473 8.000719 8.994326 4.494836 6.110563 26 C 5.262450 2.376660 3.625666 2.355828 3.030439 27 C 6.423784 3.626213 2.347894 2.644806 3.670036 28 C 7.592826 4.080660 1.342357 4.030668 4.693694 29 C 7.835454 3.617979 2.350851 4.943756 5.173471 30 C 6.919285 2.344291 3.608545 4.795290 4.739000 31 C 5.598908 1.355889 4.067402 3.684256 3.705785 32 H 7.961969 6.960738 6.889147 4.786987 3.123184 33 H 6.801779 3.474909 5.006805 4.265308 2.137459 34 H 4.127729 4.785806 5.738137 0.975973 3.197855 35 H 2.839870 2.287033 6.227106 3.355820 4.122441 36 H 2.450606 7.241942 10.614106 6.056244 6.832615 37 H 4.426414 8.733720 11.373898 6.591740 7.273752 38 H 6.774359 10.817797 12.697299 8.002410 8.787253 39 H 7.122348 9.765779 9.780010 5.822507 7.467333 40 H 4.923444 7.382305 7.986526 3.646683 5.616086 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869115 4.506013 2.593669 5.987582 6.143195 43 H 7.357546 2.554524 4.508830 5.764843 5.471425 44 H 4.162518 2.314375 6.136072 3.360052 2.074263 45 H 3.483596 3.837115 6.773828 2.733711 2.039711 46 H 4.214566 4.653058 5.477045 2.615856 5.172954 47 H 3.469097 4.393879 6.577045 3.938321 5.960454 48 H 4.611250 3.474525 4.883865 3.352959 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415581 6.412247 0.000000 9 N 9.163868 11.233626 7.634467 0.000000 10 C 1.321539 1.358118 5.706469 9.917936 0.000000 11 C 2.204555 1.320292 5.657979 11.326276 2.085112 12 C 2.428804 3.601962 3.378023 10.060785 3.468266 13 C 3.305003 4.412886 2.977363 10.027333 4.294566 14 C 4.603502 5.899393 2.479622 10.055867 5.724203 15 C 5.738095 6.934034 3.173133 10.363672 6.781967 16 C 4.686626 6.418811 1.304024 8.895302 5.960069 17 C 5.988189 8.017796 2.306477 7.761527 7.304941 18 C 5.204299 7.341542 1.378436 6.864124 6.506959 19 C 8.225946 10.356618 6.488661 1.162745 9.065928 20 C 5.593340 7.834912 2.462649 5.394575 6.807649 21 C 6.496243 8.755436 3.732077 4.832575 7.665761 22 C 7.225827 9.476200 4.877387 3.510010 8.283393 23 C 7.165675 9.366144 5.090868 2.592473 8.126899 24 C 6.352757 8.506491 4.251783 3.512791 7.315840 25 C 5.516382 7.703262 2.870715 4.835625 6.616589 26 C 4.056714 4.393725 4.435153 11.367459 4.687822 27 C 4.438998 4.493816 5.194751 11.540804 4.816631 28 C 5.533270 5.086679 6.544343 12.856705 5.679714 29 C 6.226056 5.563267 7.216733 13.944089 6.361608 30 C 5.960508 5.478266 6.695687 13.811203 6.264111 31 C 4.944565 4.915291 5.369551 12.588759 5.478022 32 H 2.100172 2.150119 6.319131 9.605435 1.081645 33 H 3.233340 2.147390 6.160941 12.276295 3.145220 34 H 3.206452 4.975169 1.942034 8.178852 4.334233 35 H 5.083969 6.146748 3.322944 10.951600 6.147654 36 H 6.854848 8.906502 3.349886 7.715605 8.155462 37 H 6.854208 9.074246 4.072068 5.636175 8.050581 38 H 8.051645 10.284249 5.836266 3.489733 9.077105 39 H 6.624341 8.657051 4.892292 3.495330 7.464886 40 H 5.116421 7.191935 2.522981 5.650662 6.193158 41 H 4.220678 4.536698 4.938849 10.734993 4.603701 42 H 7.176382 6.293401 8.290120 14.946732 7.191804 43 H 6.756013 6.158012 7.454993 14.721718 7.036093 44 H 3.256078 3.965135 4.097906 10.996643 4.117077 45 H 2.505638 4.183675 2.765104 9.240762 3.738090 46 H 5.633488 6.950989 2.992139 9.638399 6.657042 47 H 6.632156 7.925062 3.468087 10.535682 7.739740 48 H 6.093885 6.953588 4.181060 11.328307 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380770 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969385 2.523619 1.504073 2.481474 17 C 7.207554 4.788057 4.820375 3.915442 4.674773 18 C 6.663418 4.388048 4.275891 3.671875 4.348124 19 C 10.363206 8.982031 8.942456 8.924288 9.262595 20 C 7.374442 5.370971 5.290828 4.935188 5.478710 21 C 8.360762 6.411553 6.534547 6.147678 6.770328 22 C 9.239602 7.494097 7.602976 7.346220 7.885105 23 C 9.244086 7.690562 7.641197 7.546570 7.933396 24 C 8.359612 6.847501 6.610513 6.601117 6.869904 25 C 7.383614 5.647278 5.354014 5.238792 5.560073 26 C 3.315883 2.517345 1.524932 2.537688 2.999556 27 C 3.720883 3.583575 2.533517 3.623670 3.667295 28 C 4.394318 4.725592 3.809221 4.771753 4.661050 29 C 4.718634 5.085633 4.353148 5.125935 5.099756 30 C 4.399861 4.398147 3.851319 4.424138 4.640654 31 C 3.705008 3.113844 2.564702 3.126796 3.619004 32 H 3.129434 4.454286 5.221557 6.625902 7.631912 33 H 1.081144 2.864366 3.580400 4.879151 5.915465 34 H 4.344717 2.648710 1.923963 2.492211 3.091438 35 H 4.927429 2.742119 2.169522 1.093772 2.155367 36 H 8.127194 5.746372 5.879660 4.951701 5.673924 37 H 8.601307 6.559615 6.823082 6.313076 7.049339 38 H 10.075640 8.354278 8.564273 8.277802 8.865033 39 H 8.610428 7.307298 6.953796 7.077694 7.211276 40 H 6.835721 5.160748 4.637859 4.613588 4.786183 41 H 3.990231 3.820514 2.723187 3.863752 3.820308 42 H 5.551923 6.133625 5.436981 6.177052 6.064178 43 H 5.055980 5.079276 4.700473 5.098558 5.353198 44 H 2.733999 1.091549 2.188624 2.822701 4.232413 45 H 3.304060 1.091520 2.178086 2.726735 4.173004 46 H 6.061658 4.221148 2.782394 2.168442 1.092262 47 H 6.849405 4.714380 3.515381 2.173113 1.093193 48 H 5.880347 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612761 5.701394 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723015 3.030479 2.503265 3.718676 1.402651 22 C 5.979326 4.407761 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271680 1.429730 2.802109 24 C 5.543900 4.943375 3.764118 2.453886 2.424551 25 C 4.160129 3.762909 2.486297 3.720413 1.401997 26 C 3.865437 6.248526 5.762350 10.310597 6.773350 27 C 4.875123 7.242419 6.562526 10.548836 7.383018 28 C 6.130002 8.534819 7.915337 11.885300 8.763146 29 C 6.579082 8.991344 8.559666 12.932998 9.558444 30 C 5.873204 8.218325 7.969410 12.749338 9.103674 31 C 4.531130 6.856134 6.616176 11.506438 7.774180 32 H 6.739204 7.892375 7.007159 8.846654 7.095144 33 H 5.737074 7.636481 7.222891 11.284373 8.080428 34 H 2.451356 4.203045 3.188338 7.116477 3.797053 35 H 2.118916 4.261197 4.332078 9.806403 5.702899 36 H 3.492957 1.080458 2.214749 6.607007 2.939208 37 H 4.829259 2.744017 2.729614 4.584263 2.162367 38 H 6.867878 5.072472 4.649563 2.673110 3.408425 39 H 6.186136 5.882497 4.633886 2.675498 3.408149 40 H 3.779937 4.032005 2.685358 4.595206 2.151085 41 H 4.892654 7.141394 6.285173 9.786041 6.919144 42 H 7.643616 10.058198 9.636311 13.951345 10.629039 43 H 6.517488 8.776755 8.669513 13.641701 9.878476 44 H 3.392984 5.151524 5.020601 9.902082 6.142455 45 H 2.547955 3.918390 3.536906 8.147953 4.488103 46 H 2.767531 4.802919 4.192389 8.574539 5.087290 47 H 2.691522 4.483812 4.393684 9.426443 5.577419 48 H 3.436165 5.707982 5.404845 10.243103 6.527681 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044104 9.088134 9.048109 7.941209 6.728585 27 C 8.712930 9.623846 9.384618 8.164757 7.077443 28 C 10.096314 11.007793 10.744718 9.503116 8.439620 29 C 10.855141 11.866342 11.729836 10.542836 9.397982 30 C 10.334873 11.445728 11.471797 10.379191 9.145862 31 C 8.979934 10.114269 10.201102 9.160490 7.895948 32 H 7.857843 8.307046 8.049470 7.297310 6.790205 33 H 9.097094 10.058956 10.116470 9.211517 8.156639 34 H 5.123365 6.016246 5.864041 4.747887 3.558912 35 H 6.803955 8.074517 8.405415 7.547599 6.172035 36 H 2.933183 4.252977 5.274881 5.285306 4.288612 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266567 9.062860 8.692450 7.421055 6.435022 42 H 11.932659 12.932966 12.767777 11.560257 10.437059 43 H 11.063166 12.226255 12.335522 11.288825 10.022827 44 H 7.105389 8.265380 8.581983 7.805190 6.567965 45 H 5.426033 6.531241 6.837129 6.119656 4.926656 46 H 6.445126 7.430909 7.308499 6.148855 4.919232 47 H 6.777128 7.930992 8.083293 7.115142 5.804331 48 H 7.833741 8.935998 8.936178 7.821957 6.540035 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662981 5.659340 6.498411 7.268842 7.272446 33 H 3.142707 3.632312 4.046993 4.067664 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302292 8.318355 9.605452 10.031006 9.213104 37 H 8.343066 9.152887 10.523006 11.167892 10.523254 38 H 10.065584 10.646670 12.032767 12.861861 12.395200 39 H 8.167403 8.206744 9.491417 10.623742 10.601607 40 H 5.910709 6.143555 7.483050 8.490363 8.330082 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979118 4.917232 4.973657 4.041813 45 H 3.462085 4.492248 5.717550 6.138234 5.431568 46 H 3.323465 3.655329 4.737609 5.442785 5.225399 47 H 4.009568 4.729383 5.642828 5.963887 5.409972 48 H 2.667218 3.192921 3.930891 4.239361 3.851911 31 32 33 34 35 31 C 0.000000 32 H 6.520190 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965037 4.924316 0.000000 35 H 2.829779 7.123275 4.806224 3.493009 0.000000 36 H 7.853220 8.691317 8.563112 5.244605 5.204530 37 H 9.145339 8.307557 9.275666 5.649973 6.815987 38 H 11.047897 9.056154 10.900407 7.038784 8.943680 39 H 9.459598 7.360630 9.483797 5.034936 8.086725 40 H 7.139298 6.438305 7.566480 2.776321 5.629816 41 H 3.369205 5.305070 4.174141 3.167979 4.521602 42 H 3.390748 8.057223 4.834884 6.932913 6.062098 43 H 2.135870 8.064431 4.148549 6.558733 4.572883 44 H 2.799368 5.152823 2.701386 3.637385 2.573018 45 H 4.103265 4.585097 3.798312 2.551287 3.016214 46 H 4.249011 7.400539 6.235320 2.668206 3.062461 47 H 4.431187 8.584758 6.843716 3.903113 2.516863 48 H 3.068431 7.892880 5.739112 3.761155 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315926 0.000000 38 H 4.714943 2.459012 0.000000 39 H 6.299204 4.958233 4.302894 0.000000 40 H 4.759180 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817438 10.107319 7.361376 5.456720 42 H 11.093871 12.251151 13.933744 11.599965 9.509213 43 H 9.721998 11.168146 13.144411 11.563637 9.248785 44 H 6.043256 7.113474 9.072586 8.321491 6.124850 45 H 4.824389 5.521415 7.348693 6.694366 4.615297 46 H 5.814196 6.882558 8.457420 6.374093 4.037222 47 H 5.374110 6.966540 8.862222 7.532037 5.144471 48 H 6.704060 8.114121 9.926237 8.087113 5.700910 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973437 4.521665 0.000000 45 H 4.568170 7.197294 6.080686 1.773292 0.000000 46 H 3.496246 6.398239 6.060290 4.768121 4.402129 47 H 4.898808 6.878391 5.989542 4.921026 4.819254 48 H 3.556970 5.136670 4.548887 4.420030 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2731280486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000015 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3471. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2362 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3471. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3137 1527. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000109 -0.000000856 -0.000000663 2 9 0.000000025 -0.000000055 -0.000000085 3 9 0.000000827 0.000001242 0.000000504 4 8 0.000000196 0.000000269 0.000000214 5 7 -0.000000456 0.000000111 0.000000632 6 7 -0.000000602 0.000000340 0.000000637 7 7 -0.000000511 0.000000549 0.000001143 8 7 0.000000044 -0.000000299 -0.000000402 9 7 -0.000000357 -0.000000283 -0.000000062 10 6 -0.000000718 0.000000558 0.000000928 11 6 -0.000000537 0.000000415 0.000000783 12 6 -0.000000279 -0.000000008 0.000000214 13 6 0.000000107 0.000000064 0.000000019 14 6 0.000000198 -0.000000166 -0.000000317 15 6 0.000000655 -0.000000007 -0.000000510 16 6 0.000000130 -0.000000425 -0.000000401 17 6 -0.000000320 -0.000000884 -0.000000610 18 6 -0.000000151 -0.000000546 -0.000000523 19 6 -0.000000298 -0.000000361 -0.000000107 20 6 -0.000000184 -0.000000546 -0.000000278 21 6 -0.000000442 -0.000000784 -0.000000350 22 6 -0.000000432 -0.000000757 -0.000000344 23 6 -0.000000222 -0.000000437 -0.000000144 24 6 0.000000015 -0.000000160 -0.000000080 25 6 0.000000072 -0.000000226 -0.000000282 26 6 0.000000246 0.000000382 0.000000109 27 6 0.000000483 0.000000687 0.000000278 28 6 0.000000670 0.000000897 0.000000357 29 6 0.000000567 0.000000839 0.000000292 30 6 0.000000381 0.000000478 0.000000160 31 6 0.000000246 0.000000257 0.000000058 32 1 -0.000000818 0.000000613 0.000001151 33 1 -0.000000485 0.000000438 0.000000656 34 1 0.000000144 0.000000170 -0.000000053 35 1 0.000000149 -0.000000313 -0.000000403 36 1 -0.000000328 -0.000001147 -0.000000781 37 1 -0.000000568 -0.000001037 -0.000000524 38 1 -0.000000647 -0.000000935 -0.000000366 39 1 0.000000139 0.000000098 -0.000000032 40 1 0.000000197 0.000000003 -0.000000185 41 1 0.000000523 0.000000785 0.000000321 42 1 0.000000717 0.000000999 0.000000359 43 1 0.000000341 0.000000393 0.000000095 44 1 -0.000000418 -0.000000133 0.000000156 45 1 -0.000000439 -0.000000237 0.000000146 46 1 0.000000736 0.000000114 -0.000000453 47 1 0.000000738 -0.000000229 -0.000000774 48 1 0.000000778 0.000000126 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001242 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000025 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 28 DE= 4.55D-13 DEPred=-4.16D-11 R=-1.09D-02 Trust test=-1.09D-02 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00148 0.00239 0.00304 0.00328 0.00772 Eigenvalues --- 0.00920 0.00981 0.01347 0.01575 0.01647 Eigenvalues --- 0.01793 0.01880 0.02016 0.02057 0.02067 Eigenvalues --- 0.02129 0.02138 0.02163 0.02174 0.02181 Eigenvalues --- 0.02190 0.02203 0.02206 0.02220 0.02229 Eigenvalues --- 0.02234 0.02250 0.02258 0.02263 0.02349 Eigenvalues --- 0.02378 0.02459 0.02510 0.03100 0.04428 Eigenvalues --- 0.04661 0.04804 0.05198 0.05289 0.05550 Eigenvalues --- 0.05622 0.05921 0.06314 0.06498 0.07172 Eigenvalues --- 0.07358 0.08299 0.08508 0.09635 0.12648 Eigenvalues --- 0.14824 0.15517 0.15827 0.15891 0.15928 Eigenvalues --- 0.15997 0.16002 0.16002 0.16008 0.16012 Eigenvalues --- 0.16014 0.16056 0.16139 0.16590 0.18443 Eigenvalues --- 0.19027 0.19660 0.20722 0.21783 0.21902 Eigenvalues --- 0.22135 0.22767 0.22972 0.23446 0.23612 Eigenvalues --- 0.23921 0.24469 0.24729 0.24893 0.24998 Eigenvalues --- 0.25026 0.25064 0.25122 0.25826 0.26659 Eigenvalues --- 0.27627 0.28801 0.29476 0.29840 0.30968 Eigenvalues --- 0.31708 0.33327 0.33638 0.34439 0.34524 Eigenvalues --- 0.34600 0.34717 0.34794 0.34885 0.35329 Eigenvalues --- 0.35415 0.35447 0.35458 0.35487 0.35502 Eigenvalues --- 0.35670 0.35813 0.35935 0.36047 0.36158 Eigenvalues --- 0.38443 0.39202 0.40902 0.41636 0.42363 Eigenvalues --- 0.42984 0.44357 0.45377 0.45893 0.46472 Eigenvalues --- 0.46567 0.46842 0.46956 0.47500 0.47625 Eigenvalues --- 0.48003 0.48434 0.49502 0.50487 0.52345 Eigenvalues --- 0.53376 0.54129 0.55092 0.55888 0.59277 Eigenvalues --- 0.63007 0.66848 1.26159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.82052736D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78946 0.21054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 -0.00000 0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R5 2.64891 0.00000 -0.00000 0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 -0.00000 0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 -0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 -0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 0.00000 2.93743 R19 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 -0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 0.00000 2.89954 R24 2.84229 -0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 -0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 0.00000 2.06408 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 -0.00000 0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 -0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R39 2.64821 0.00000 -0.00000 0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 -0.00000 0.00000 2.04997 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 -0.00000 0.00000 2.63757 R44 2.63917 -0.00000 -0.00000 0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 -0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 -0.00000 0.00000 2.04611 R47 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62035 R48 2.62925 0.00000 -0.00000 0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 0.00000 2.61821 R51 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 A1 1.56342 0.00000 0.00000 -0.00000 0.00000 1.56342 A2 1.86149 0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A5 2.26267 0.00000 0.00000 -0.00000 0.00000 2.26267 A6 1.78603 0.00000 -0.00000 0.00000 0.00000 1.78603 A7 1.78435 -0.00000 0.00000 -0.00000 0.00000 1.78435 A8 1.96193 -0.00000 -0.00000 0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 -0.00000 0.00000 2.01219 A10 2.12080 -0.00000 -0.00000 0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 -0.00000 0.00000 2.15017 A12 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A13 2.14603 0.00000 -0.00000 0.00000 0.00000 2.14603 A14 2.20833 0.00000 0.00000 -0.00000 0.00000 2.20833 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 -0.00000 0.00000 1.90213 A17 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 -0.00000 0.00000 1.92669 A19 1.91229 0.00000 -0.00000 0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 0.00000 -0.00000 0.00000 1.89615 A21 1.91990 -0.00000 -0.00000 0.00000 -0.00000 1.91990 A22 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92569 A23 1.86987 0.00000 0.00000 -0.00000 0.00000 1.86987 A24 1.90841 0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 -0.00000 -0.00000 0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A27 1.94549 -0.00000 -0.00000 0.00000 -0.00000 1.94549 A28 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A29 1.88417 0.00000 -0.00000 0.00000 0.00000 1.88417 A30 1.91124 -0.00000 -0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 0.00000 -0.00000 0.00000 -0.00000 1.90311 A32 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 -0.00000 0.00000 -0.00000 1.92253 A34 1.92802 -0.00000 -0.00000 0.00000 -0.00000 1.92802 A35 1.93055 0.00000 0.00000 -0.00000 0.00000 1.93055 A36 1.89718 0.00000 -0.00000 0.00000 -0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 0.00000 1.89466 A38 1.89002 0.00000 -0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 0.00000 -0.00000 -0.00000 -0.00000 1.98143 A40 2.13964 0.00000 -0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 -0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 -0.00000 -0.00000 0.00000 -0.00000 1.92832 A43 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10725 A44 2.24730 0.00000 0.00000 -0.00000 0.00000 2.24730 A45 1.98959 0.00000 0.00000 -0.00000 0.00000 1.98959 A46 2.08835 -0.00000 -0.00000 0.00000 -0.00000 2.08835 A47 2.20513 -0.00000 -0.00000 0.00000 0.00000 2.20513 A48 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A50 2.07376 0.00000 -0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 -0.00000 0.00000 -0.00000 0.00000 2.10923 A52 2.09758 -0.00000 0.00000 -0.00000 0.00000 2.09758 A53 2.07620 0.00000 -0.00000 0.00000 -0.00000 2.07620 A54 2.09144 0.00000 -0.00000 0.00000 0.00000 2.09144 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.876043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962255 7.976451 6.689522 2 9 0 -2.018755 10.803920 2.789792 3 9 0 2.369894 9.382486 -0.061242 4 8 0 1.086276 8.435722 4.455817 5 7 0 1.114157 11.200276 5.100156 6 7 0 2.096291 10.928753 5.985910 7 7 0 2.723684 12.599137 4.592850 8 7 0 -0.483928 7.381200 6.490538 9 7 0 3.759251 4.203550 11.984449 10 6 0 3.034991 11.792269 5.640007 11 6 0 1.507083 12.193459 4.279038 12 6 0 -0.113061 10.439065 5.103833 13 6 0 -0.055377 9.197372 4.170505 14 6 0 -1.348503 8.336356 4.371879 15 6 0 -1.354753 7.108753 3.451423 16 6 0 -1.468040 7.891197 5.803584 17 6 0 -2.180925 7.281028 8.049384 18 6 0 -0.860356 7.035508 7.770727 19 6 0 2.978635 4.687953 11.271730 20 6 0 0.126796 6.442309 8.683741 21 6 0 -0.106244 6.378181 10.065410 22 6 0 0.822681 5.802349 10.916474 23 6 0 2.016651 5.281949 10.396582 24 6 0 2.264927 5.349412 9.019032 25 6 0 1.326722 5.924614 8.176035 26 6 0 0.058435 9.651185 2.719120 27 6 0 1.176152 9.303337 1.958986 28 6 0 1.283457 9.733286 0.644816 29 6 0 0.309813 10.510780 0.036319 30 6 0 -0.809802 10.865623 0.782225 31 6 0 -0.914503 10.434892 2.094897 32 1 0 3.977121 11.845146 6.168732 33 1 0 0.882169 12.584839 3.488356 34 1 0 0.932558 8.015379 5.323115 35 1 0 -2.212062 8.964410 4.134916 36 1 0 -2.731005 7.073111 8.955789 37 1 0 -1.014154 6.798702 10.485698 38 1 0 0.635779 5.759879 11.984133 39 1 0 3.189457 4.948597 8.617317 40 1 0 1.514696 5.971201 7.109270 41 1 0 1.956933 8.699799 2.404499 42 1 0 0.428936 10.828492 -0.993375 43 1 0 -1.603650 11.471437 0.359215 44 1 0 -0.937717 11.093535 4.815578 45 1 0 -0.268805 10.114818 6.134378 46 1 0 -0.466705 6.498853 3.631504 47 1 0 -2.242590 6.497899 3.634925 48 1 0 -1.359713 7.414542 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908428 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434728 3.912802 5.614381 2.838787 0.000000 6 N 5.899156 5.211944 6.247708 3.094595 1.350138 7 N 7.622018 5.381872 5.668561 4.475925 2.191973 8 N 2.556564 5.269366 7.421271 2.778065 4.367193 9 N 9.351453 12.707948 13.185232 9.040817 10.165834 10 C 7.185325 5.885652 6.225243 4.057857 2.081225 11 C 6.600650 4.071880 5.242523 3.785356 1.347234 12 C 4.086170 3.019863 5.827472 2.423163 1.444133 13 C 4.035596 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717828 3.812206 5.601935 2.954366 5.055136 16 C 1.739204 4.227313 7.165882 2.938965 4.255885 17 C 1.715608 6.332485 9.534586 4.992159 5.908978 18 C 2.544082 6.352364 8.791050 4.091284 5.326907 19 C 8.191765 11.589747 12.281916 8.005215 9.163785 20 C 3.984060 7.639743 9.494780 4.771754 6.037815 21 C 4.701902 8.728086 10.849249 6.092874 7.028209 22 C 6.076149 9.956527 11.649957 6.981706 7.940537 23 C 6.766989 10.229365 11.238562 6.790035 7.993323 24 C 6.296934 9.322286 9.936200 5.633600 7.135437 25 C 4.981473 8.000716 8.994322 4.494830 6.110550 26 C 5.262452 2.376660 3.625666 2.355828 3.030440 27 C 6.423785 3.626213 2.347894 2.644806 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693696 29 C 7.835455 3.617979 2.350851 4.943756 5.173473 30 C 6.919286 2.344291 3.608545 4.795290 4.739002 31 C 5.598910 1.355889 4.067402 3.684256 3.705787 32 H 7.961970 6.960741 6.889155 4.786986 3.123184 33 H 6.801787 3.474914 5.006799 4.265304 2.137459 34 H 4.127730 4.785805 5.738137 0.975973 3.197852 35 H 2.839871 2.287033 6.227106 3.355820 4.122441 36 H 2.450605 7.241944 10.614106 6.056245 6.832618 37 H 4.426414 8.733725 11.373902 6.591745 7.273762 38 H 6.774359 10.817800 12.697303 8.002414 8.787258 39 H 7.122349 9.765773 9.780002 5.822499 7.467314 40 H 4.923444 7.382299 7.986518 3.646672 5.616066 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869116 4.506013 2.593669 5.987582 6.143197 43 H 7.357548 2.554524 4.508830 5.764843 5.471428 44 H 4.162527 2.314374 6.136070 3.360052 2.074263 45 H 3.483600 3.837114 6.773829 2.733711 2.039711 46 H 4.214563 4.653057 5.477043 2.615856 5.172953 47 H 3.469092 4.393879 6.577044 3.938321 5.960454 48 H 4.611248 3.474524 4.883864 3.352960 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415576 6.412242 0.000000 9 N 9.163856 11.233611 7.634467 0.000000 10 C 1.321539 1.358118 5.706463 9.917921 0.000000 11 C 2.204555 1.320292 5.657976 11.326265 2.085112 12 C 2.428804 3.601962 3.378022 10.060781 3.468266 13 C 3.305004 4.412885 2.977363 10.027331 4.294566 14 C 4.603501 5.899392 2.479623 10.055867 5.724203 15 C 5.738095 6.934033 3.173134 10.363675 6.781967 16 C 4.686624 6.418810 1.304024 8.895302 5.960067 17 C 5.988189 8.017799 2.306477 7.761527 7.304941 18 C 5.204296 7.341540 1.378436 6.864125 6.506955 19 C 8.225935 10.356605 6.488661 1.162745 9.065913 20 C 5.593334 7.834906 2.462649 5.394575 6.807642 21 C 6.496244 8.755438 3.732078 4.832575 7.665761 22 C 7.225826 9.476199 4.877388 3.510010 8.283390 23 C 7.165666 9.366132 5.090868 2.592473 8.126887 24 C 6.352740 8.506471 4.251782 3.512791 7.315819 25 C 5.516366 7.703244 2.870714 4.835625 6.616570 26 C 4.056717 4.393727 4.435153 11.367457 4.687825 27 C 4.439003 4.493817 5.194750 11.540802 4.816635 28 C 5.533275 5.086682 6.544343 12.856703 5.679720 29 C 6.226061 5.563271 7.216732 13.944087 6.361614 30 C 5.960512 5.478271 6.695687 13.811201 6.264116 31 C 4.944569 4.915295 5.369551 12.588758 5.478026 32 H 2.100172 2.150119 6.319125 9.605416 1.081645 33 H 3.233340 2.147391 6.160939 12.276286 3.145220 34 H 3.206450 4.975163 1.942033 8.178851 4.334229 35 H 5.083968 6.146750 3.322944 10.951600 6.147654 36 H 6.854849 8.906505 3.349887 7.715606 8.155463 37 H 6.854216 9.074256 4.072069 5.636174 8.050590 38 H 8.051648 10.284253 5.836267 3.489733 9.077108 39 H 6.624318 8.657022 4.892291 3.495330 7.464856 40 H 5.116397 7.191909 2.522980 5.650662 6.193130 41 H 4.220683 4.536697 4.938848 10.734991 4.603704 42 H 7.176388 6.293406 8.290120 14.946730 7.191811 43 H 6.756017 6.158018 7.454993 14.721716 7.036098 44 H 3.256077 3.965136 4.097907 10.996641 4.117077 45 H 2.505636 4.183675 2.765103 9.240760 3.738089 46 H 5.633488 6.950987 2.992141 9.638402 6.657042 47 H 6.632156 7.925062 3.468088 10.535686 7.739740 48 H 6.093886 6.953587 4.181061 11.328310 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893156 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523620 1.504073 2.481474 17 C 7.207558 4.788061 4.820377 3.915442 4.674771 18 C 6.663417 4.388049 4.275892 3.671875 4.348124 19 C 10.363196 8.982028 8.942454 8.924288 9.262598 20 C 7.374438 5.370971 5.290828 4.935188 5.478712 21 C 8.360765 6.411558 6.534549 6.147679 6.770328 22 C 9.239603 7.494100 7.602978 7.346221 7.885106 23 C 9.244078 7.690560 7.641196 7.546570 7.933399 24 C 8.359596 6.847494 6.610508 6.601117 6.869907 25 C 7.383599 5.647271 5.354009 5.238791 5.560076 26 C 3.315883 2.517345 1.524932 2.537688 2.999555 27 C 3.720882 3.583575 2.533517 3.623670 3.667295 28 C 4.394318 4.725593 3.809221 4.771753 4.661049 29 C 4.718636 5.085633 4.353148 5.125934 5.099755 30 C 4.399864 4.398147 3.851319 4.424138 4.640653 31 C 3.705011 3.113844 2.564702 3.126795 3.619003 32 H 3.129434 4.454286 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580398 4.879151 5.915464 34 H 4.344713 2.648709 1.923963 2.492211 3.091439 35 H 4.927430 2.742119 2.169522 1.093772 2.155367 36 H 8.127199 5.746377 5.879661 4.951701 5.673922 37 H 8.601318 6.559625 6.823088 6.313078 7.049337 38 H 10.075645 8.354284 8.564277 8.277803 8.865033 39 H 8.610405 7.307286 6.953789 7.077693 7.211281 40 H 6.835699 5.160735 4.637850 4.613586 4.786189 41 H 3.990228 3.820514 2.723187 3.863752 3.820307 42 H 5.551925 6.133625 5.436981 6.177052 6.064177 43 H 5.055984 5.079276 4.700473 5.098558 5.353196 44 H 2.734000 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061656 4.221148 2.782394 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723015 3.030478 2.503265 3.718676 1.402651 22 C 5.979326 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543900 4.943376 3.764118 2.453886 2.424551 25 C 4.160129 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310595 6.773349 27 C 4.875123 7.242420 6.562526 10.548835 7.383018 28 C 6.130001 8.534820 7.915337 11.885299 8.763145 29 C 6.579081 8.991345 8.559666 12.932996 9.558444 30 C 5.873204 8.218326 7.969410 12.749336 9.103673 31 C 4.531130 6.856135 6.616176 11.506437 7.774180 32 H 6.739201 7.892374 7.007153 8.846636 7.095134 33 H 5.737076 7.636487 7.222892 11.284364 8.080426 34 H 2.451356 4.203046 3.188338 7.116475 3.797053 35 H 2.118916 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607007 2.939209 37 H 4.829260 2.744015 2.729614 4.584263 2.162367 38 H 6.867879 5.072471 4.649563 2.673110 3.408425 39 H 6.186136 5.882499 4.633886 2.675498 3.408149 40 H 3.779936 4.032007 2.685358 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786040 6.919143 42 H 7.643616 10.058199 9.636311 13.951343 10.629038 43 H 6.517488 8.776757 8.669513 13.641699 9.878476 44 H 3.392987 5.151531 5.020604 9.902080 6.142457 45 H 2.547956 3.918394 3.536908 8.147951 4.488104 46 H 2.767531 4.802917 4.192390 8.574543 5.087292 47 H 2.691522 4.483809 4.393684 9.426446 5.577421 48 H 3.436165 5.707981 5.404845 10.243105 6.527682 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044107 9.088136 9.048108 7.941205 6.728581 27 C 8.712932 9.623848 9.384616 8.164753 7.077438 28 C 10.096316 11.007795 10.744716 9.503111 8.439616 29 C 10.855144 11.866344 11.729835 10.542832 9.397978 30 C 10.334876 11.445730 11.471796 10.379187 9.145858 31 C 8.979937 10.114271 10.201100 9.160486 7.895944 32 H 7.857842 8.307042 8.049454 7.297285 6.790183 33 H 9.097099 10.058958 10.116464 9.211503 8.156626 34 H 5.123368 6.016248 5.864040 4.747882 3.558907 35 H 6.803956 8.074517 8.405415 7.547598 6.172034 36 H 2.933182 4.252976 5.274882 5.285308 4.288614 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266570 9.062862 8.692448 7.421051 6.435017 42 H 11.932662 12.932967 12.767776 11.560253 10.437055 43 H 11.063169 12.226256 12.335521 11.288821 10.022823 44 H 7.105396 8.265384 8.581983 7.805184 6.567960 45 H 5.426039 6.531246 6.837127 6.119650 4.926650 46 H 6.445126 7.430910 7.308502 6.148860 4.919237 47 H 6.777127 7.930992 8.083296 7.115149 5.804337 48 H 7.833741 8.935999 8.936180 7.821960 6.540038 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662984 5.659345 6.498418 7.268850 7.272452 33 H 3.142704 3.632307 4.046988 4.067662 3.625137 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302294 8.318356 9.605453 10.031006 9.213106 37 H 8.343071 9.152893 10.523011 11.167897 10.523259 38 H 10.065587 10.646674 12.032771 12.861865 12.395203 39 H 8.167396 8.206737 9.491410 10.623735 10.601601 40 H 5.910702 6.143547 7.483043 8.490356 8.330075 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492249 5.717551 6.138233 5.431568 46 H 3.323464 3.655328 4.737608 5.442783 5.225398 47 H 4.009567 4.729382 5.642827 5.963886 5.409971 48 H 2.667217 3.192920 3.930890 4.239360 3.851910 31 32 33 34 35 31 C 0.000000 32 H 6.520194 0.000000 33 H 3.129222 4.160563 0.000000 34 H 4.437011 4.965033 4.924311 0.000000 35 H 2.829779 7.123275 4.806227 3.493010 0.000000 36 H 7.853222 8.691316 8.563119 5.244606 5.204530 37 H 9.145345 8.307564 9.275678 5.649978 6.815989 38 H 11.047900 9.056155 10.900413 7.038787 8.943681 39 H 9.459592 7.360596 9.483776 5.034929 8.086723 40 H 7.139291 6.438275 7.566460 2.776310 5.629814 41 H 3.369205 5.305075 4.174134 3.167979 4.521602 42 H 3.390748 8.057231 4.834883 6.932913 6.062099 43 H 2.135870 8.064437 4.148552 6.558733 4.572883 44 H 2.799367 5.152823 2.701388 3.637385 2.573019 45 H 4.103264 4.585096 3.798313 2.551287 3.016212 46 H 4.249010 7.400538 6.235317 2.668208 3.062461 47 H 4.431187 8.584757 6.843716 3.903114 2.516863 48 H 3.068429 7.892882 5.739110 3.761156 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315923 0.000000 38 H 4.714942 2.459012 0.000000 39 H 6.299206 4.958233 4.302894 0.000000 40 H 4.759182 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817443 10.107322 7.361368 5.456711 42 H 11.093872 12.251156 13.933748 11.599959 9.509206 43 H 9.722000 11.168151 13.144415 11.563631 9.248779 44 H 6.043264 7.113486 9.072593 8.321481 6.124840 45 H 4.824394 5.521426 7.348700 6.694356 4.615285 46 H 5.814193 6.882556 8.457421 6.374100 4.037229 47 H 5.374106 6.966536 8.862221 7.532045 5.144481 48 H 6.704058 8.114120 9.926237 8.087118 5.700914 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973435 4.521664 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496245 6.398238 6.060289 4.768122 4.402130 47 H 4.898807 6.878390 5.989541 4.921027 4.819253 48 H 3.556970 5.136668 4.548885 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2731917796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000002 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2863 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2794 366. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000149 -0.000000834 -0.000000668 2 9 0.000000025 -0.000000063 -0.000000092 3 9 0.000000841 0.000001242 0.000000493 4 8 0.000000238 0.000000315 0.000000089 5 7 -0.000000506 0.000000241 0.000000602 6 7 -0.000000570 0.000000250 0.000000642 7 7 -0.000000602 0.000000632 0.000001146 8 7 -0.000000010 -0.000000321 -0.000000337 9 7 -0.000000351 -0.000000297 -0.000000057 10 6 -0.000000673 0.000000539 0.000000943 11 6 -0.000000546 0.000000306 0.000000729 12 6 -0.000000282 -0.000000050 0.000000191 13 6 0.000000075 0.000000186 0.000000026 14 6 0.000000229 -0.000000193 -0.000000346 15 6 0.000000646 -0.000000035 -0.000000514 16 6 0.000000127 -0.000000416 -0.000000411 17 6 -0.000000224 -0.000000873 -0.000000667 18 6 -0.000000112 -0.000000597 -0.000000430 19 6 -0.000000159 -0.000000441 0.000000020 20 6 -0.000000181 -0.000000530 -0.000000307 21 6 -0.000000432 -0.000000764 -0.000000477 22 6 -0.000000496 -0.000000703 -0.000000313 23 6 -0.000000309 -0.000000390 -0.000000188 24 6 -0.000000025 -0.000000147 -0.000000233 25 6 0.000000002 -0.000000209 -0.000000232 26 6 0.000000293 0.000000342 0.000000123 27 6 0.000000482 0.000000696 0.000000277 28 6 0.000000613 0.000000928 0.000000374 29 6 0.000000602 0.000000816 0.000000288 30 6 0.000000386 0.000000479 0.000000150 31 6 0.000000227 0.000000282 0.000000062 32 1 -0.000000792 0.000000615 0.000001165 33 1 -0.000000456 0.000000421 0.000000703 34 1 0.000000111 0.000000117 0.000000063 35 1 0.000000150 -0.000000305 -0.000000395 36 1 -0.000000325 -0.000001146 -0.000000778 37 1 -0.000000558 -0.000001023 -0.000000506 38 1 -0.000000624 -0.000000930 -0.000000338 39 1 0.000000156 0.000000065 -0.000000018 40 1 0.000000198 -0.000000023 -0.000000168 41 1 0.000000524 0.000000788 0.000000323 42 1 0.000000717 0.000000996 0.000000369 43 1 0.000000337 0.000000390 0.000000097 44 1 -0.000000401 -0.000000157 0.000000162 45 1 -0.000000438 -0.000000215 0.000000147 46 1 0.000000735 0.000000121 -0.000000456 47 1 0.000000732 -0.000000235 -0.000000777 48 1 0.000000778 0.000000127 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001242 RMS 0.000000496 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 0.000000022 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 29 DE= -9.55D-12 DEPred=-2.88D-12 R= 3.32D+00 Trust test= 3.32D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00247 0.00303 0.00330 0.00770 Eigenvalues --- 0.00877 0.00966 0.01368 0.01552 0.01631 Eigenvalues --- 0.01793 0.01880 0.02011 0.02059 0.02067 Eigenvalues --- 0.02129 0.02138 0.02162 0.02174 0.02183 Eigenvalues --- 0.02187 0.02203 0.02207 0.02221 0.02229 Eigenvalues --- 0.02235 0.02250 0.02259 0.02263 0.02320 Eigenvalues --- 0.02377 0.02465 0.02511 0.03097 0.04414 Eigenvalues --- 0.04648 0.04820 0.05153 0.05267 0.05549 Eigenvalues --- 0.05616 0.05892 0.06264 0.06489 0.07168 Eigenvalues --- 0.07289 0.08297 0.08522 0.09630 0.12653 Eigenvalues --- 0.14745 0.15355 0.15802 0.15892 0.15930 Eigenvalues --- 0.15997 0.16002 0.16002 0.16007 0.16012 Eigenvalues --- 0.16014 0.16058 0.16136 0.16590 0.18411 Eigenvalues --- 0.19057 0.19446 0.20807 0.21688 0.21974 Eigenvalues --- 0.22122 0.22839 0.22966 0.23419 0.23595 Eigenvalues --- 0.23905 0.24194 0.24632 0.24882 0.25005 Eigenvalues --- 0.25018 0.25070 0.25121 0.25825 0.26611 Eigenvalues --- 0.27556 0.28823 0.29449 0.29775 0.31025 Eigenvalues --- 0.31442 0.33296 0.33776 0.34436 0.34525 Eigenvalues --- 0.34599 0.34697 0.34794 0.34899 0.35329 Eigenvalues --- 0.35415 0.35438 0.35458 0.35486 0.35503 Eigenvalues --- 0.35665 0.35821 0.35918 0.36040 0.36172 Eigenvalues --- 0.38452 0.39187 0.41039 0.41668 0.42352 Eigenvalues --- 0.42919 0.44353 0.45348 0.45592 0.46268 Eigenvalues --- 0.46406 0.46839 0.47000 0.47490 0.47630 Eigenvalues --- 0.47997 0.48444 0.49441 0.50450 0.52191 Eigenvalues --- 0.53166 0.53999 0.54343 0.55849 0.59153 Eigenvalues --- 0.62912 0.66436 1.26176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.30592483D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85391953D-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 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 -0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.216713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962248 7.976463 6.689524 2 9 0 -2.018758 10.803911 2.789789 3 9 0 2.369904 9.382499 -0.061236 4 8 0 1.086281 8.435728 4.455820 5 7 0 1.114146 11.200284 5.100157 6 7 0 2.096284 10.928765 5.985908 7 7 0 2.723661 12.599158 4.592853 8 7 0 -0.483926 7.381193 6.490535 9 7 0 3.759241 4.203525 11.984445 10 6 0 3.034976 11.792289 5.640006 11 6 0 1.507063 12.193473 4.279041 12 6 0 -0.113067 10.439065 5.103834 13 6 0 -0.055376 9.197373 4.170505 14 6 0 -1.348497 8.336350 4.371876 15 6 0 -1.354738 7.108745 3.451423 16 6 0 -1.468036 7.891194 5.803582 17 6 0 -2.180919 7.281041 8.049387 18 6 0 -0.860353 7.035510 7.770727 19 6 0 2.978627 4.687934 11.271728 20 6 0 0.126797 6.442306 8.683740 21 6 0 -0.106224 6.378217 10.065414 22 6 0 0.822698 5.802380 10.916478 23 6 0 2.016646 5.281936 10.396580 24 6 0 2.264905 5.349361 9.019024 25 6 0 1.326702 5.924569 8.176028 26 6 0 0.058438 9.651186 2.719121 27 6 0 1.176158 9.303344 1.958990 28 6 0 1.283464 9.733293 0.644819 29 6 0 0.309817 10.510782 0.036320 30 6 0 -0.809801 10.865619 0.782224 31 6 0 -0.914502 10.434888 2.094896 32 1 0 3.977108 11.845171 6.168729 33 1 0 0.882145 12.584851 3.488363 34 1 0 0.932563 8.015381 5.323115 35 1 0 -2.212060 8.964399 4.134909 36 1 0 -2.730996 7.073128 8.955795 37 1 0 -1.014116 6.798774 10.485704 38 1 0 0.635811 5.759940 11.984140 39 1 0 3.189418 4.948511 8.617306 40 1 0 1.514661 5.971127 7.109259 41 1 0 1.956942 8.699811 2.404504 42 1 0 0.428941 10.828494 -0.993373 43 1 0 -1.603651 11.471429 0.359213 44 1 0 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6.332479 9.534586 4.992156 5.908966 18 C 2.544082 6.352362 8.791050 4.091284 5.326906 19 C 8.191764 11.589751 12.281920 8.005219 9.163803 20 C 3.984060 7.639743 9.494781 4.771755 6.037821 21 C 4.701903 8.728075 10.849238 6.092862 7.028187 22 C 6.076149 9.956519 11.649948 6.981697 7.940522 23 C 6.766988 10.229369 11.238564 6.790038 7.993338 24 C 6.296932 9.322299 9.936214 5.633618 7.135479 25 C 4.981471 8.000729 8.994336 4.494850 6.110592 26 C 5.262447 2.376660 3.625666 2.355828 3.030439 27 C 6.423782 3.626213 2.347894 2.644806 3.670036 28 C 7.592824 4.080660 1.342358 4.030668 4.693695 29 C 7.835452 3.617979 2.350851 4.943756 5.173471 30 C 6.919281 2.344291 3.608545 4.795290 4.739000 31 C 5.598904 1.355889 4.067402 3.684255 3.705784 32 H 7.961959 6.960737 6.889145 4.786987 3.123184 33 H 6.801767 3.474908 5.006809 4.265310 2.137459 34 H 4.127728 4.785806 5.738136 0.975973 3.197858 35 H 2.839870 2.287033 6.227105 3.355820 4.122442 36 H 2.450607 7.241938 10.614105 6.056242 6.832604 37 H 4.426415 8.733702 11.373881 6.591722 7.273713 38 H 6.774360 10.817786 12.697287 8.002398 8.787228 39 H 7.122346 9.765796 9.780028 5.822528 7.467379 40 H 4.923440 7.382323 7.986545 3.646712 5.616137 41 H 6.563769 4.514629 2.591616 2.244034 3.772164 42 H 8.869113 4.506013 2.593669 5.987582 6.143195 43 H 7.357542 2.554524 4.508830 5.764843 5.471425 44 H 4.162506 2.314375 6.136072 3.360052 2.074263 45 H 3.483584 3.837116 6.773828 2.733710 2.039711 46 H 4.214572 4.653061 5.477048 2.615855 5.172954 47 H 3.469108 4.393880 6.577044 3.938321 5.960454 48 H 4.611257 3.474529 4.883863 3.352956 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415586 6.412252 0.000000 9 N 9.163881 11.233642 7.634467 0.000000 10 C 1.321539 1.358118 5.706473 9.917953 0.000000 11 C 2.204555 1.320292 5.657983 11.326289 2.085112 12 C 2.428804 3.601962 3.378025 10.060792 3.468266 13 C 3.305003 4.412886 2.977365 10.027336 4.294566 14 C 4.603502 5.899393 2.479622 10.055866 5.724204 15 C 5.738093 6.934035 3.173128 10.363664 6.781966 16 C 4.686625 6.418810 1.304024 8.895302 5.960069 17 C 5.988180 8.017787 2.306477 7.761526 7.304933 18 C 5.204298 7.341541 1.378436 6.864124 6.506958 19 C 8.225959 10.356633 6.488661 1.162745 9.065943 20 C 5.593343 7.834915 2.462649 5.394575 6.807653 21 C 6.496222 8.755415 3.732075 4.832575 7.665739 22 C 7.225812 9.476185 4.877386 3.510010 8.283377 23 C 7.165686 9.366155 5.090868 2.592474 8.126911 24 C 6.352793 8.506528 4.251784 3.512791 7.315880 25 C 5.516418 7.703297 2.870717 4.835625 6.616627 26 C 4.056713 4.393726 4.435154 11.367461 4.687821 27 C 4.438997 4.493817 5.194751 11.540807 4.816631 28 C 5.533268 5.086681 6.544343 12.856707 5.679714 29 C 6.226055 5.563268 7.216733 13.944092 6.361607 30 C 5.960507 5.478267 6.695687 13.811206 6.264110 31 C 4.944565 4.915291 5.369552 12.588762 5.478022 32 H 2.100172 2.150119 6.319136 9.605455 1.081645 33 H 3.233340 2.147391 6.160945 12.276307 3.145220 34 H 3.206454 4.975172 1.942035 8.178855 4.334236 35 H 5.083970 6.146749 3.322944 10.951601 6.147655 36 H 6.854838 8.906490 3.349886 7.715602 8.155451 37 H 6.854165 9.074202 4.072063 5.636176 8.050536 38 H 8.051617 10.284219 5.836264 3.489734 9.077074 39 H 6.624397 8.657110 4.892295 3.495329 7.464949 40 H 5.116481 7.191995 2.522986 5.650663 6.193221 41 H 4.220676 4.536699 4.938849 10.734996 4.603700 42 H 7.176381 6.293402 8.290120 14.946735 7.191804 43 H 6.756012 6.158012 7.454993 14.721721 7.036092 44 H 3.256078 3.965135 4.097908 10.996650 4.117077 45 H 2.505638 4.183675 2.765107 9.240769 3.738090 46 H 5.633486 6.950991 2.992132 9.638388 6.657042 47 H 6.632156 7.925063 3.468082 10.535673 7.739740 48 H 6.093882 6.953587 4.181055 11.328298 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380770 1.554423 0.000000 14 C 4.800025 2.546264 1.566548 0.000000 15 C 5.893158 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969383 2.523619 1.504073 2.481474 17 C 7.207545 4.788049 4.820372 3.915443 4.674776 18 C 6.663415 4.388045 4.275890 3.671874 4.348122 19 C 10.363218 8.982037 8.942459 8.924287 9.262588 20 C 7.374444 5.370972 5.290829 4.935187 5.478707 21 C 8.360742 6.411537 6.534537 6.147675 6.770327 22 C 9.239588 7.494086 7.602969 7.346217 7.885103 23 C 9.244096 7.690567 7.641200 7.546569 7.933389 24 C 8.359643 6.847521 6.610524 6.601119 6.869893 25 C 7.383644 5.647299 5.354027 5.238794 5.560062 26 C 3.315884 2.517345 1.524932 2.537688 2.999557 27 C 3.720884 3.583575 2.533517 3.623670 3.667296 28 C 4.394320 4.725593 3.809221 4.771753 4.661050 29 C 4.718636 5.085634 4.353148 5.125934 5.099758 30 C 4.399862 4.398148 3.851319 4.424138 4.640656 31 C 3.705008 3.113844 2.564702 3.126796 3.619006 32 H 3.129434 4.454286 5.221557 6.625902 7.631911 33 H 1.081144 2.864366 3.580401 4.879152 5.915467 34 H 4.344720 2.648711 1.923964 2.492210 3.091434 35 H 4.927430 2.742121 2.169523 1.093772 2.155367 36 H 8.127183 5.746363 5.879656 4.951701 5.673929 37 H 8.601266 6.559583 6.823064 6.313070 7.049342 38 H 10.075613 8.354259 8.564262 8.277798 8.865034 39 H 8.610478 7.307330 6.953815 7.077698 7.211262 40 H 6.835772 5.160785 4.637883 4.613592 4.786166 41 H 3.990232 3.820514 2.723188 3.863753 3.820308 42 H 5.551925 6.133626 5.436981 6.177052 6.064179 43 H 5.055981 5.079277 4.700473 5.098558 5.353199 44 H 2.733999 1.091549 2.188624 2.822701 4.232414 45 H 3.304060 1.091520 2.178086 2.726735 4.173004 46 H 6.061660 4.221148 2.782395 2.168442 1.092262 47 H 6.849405 4.714380 3.515381 2.173113 1.093193 48 H 5.880347 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741726 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723013 3.030481 2.503265 3.718677 1.402651 22 C 5.979324 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943372 3.764117 2.453887 2.424551 25 C 4.160130 3.762906 2.486296 3.720413 1.401997 26 C 3.865436 6.248524 5.762349 10.310599 6.773350 27 C 4.875123 7.242418 6.562525 10.548839 7.383019 28 C 6.130001 8.534818 7.915336 11.885303 8.763146 29 C 6.579081 8.991342 8.559665 12.933000 9.558444 30 C 5.873203 8.218322 7.969408 12.749340 9.103674 31 C 4.531129 6.856131 6.616174 11.506441 7.774180 32 H 6.739203 7.892367 7.007158 8.846672 7.095148 33 H 5.737073 7.636472 7.222889 11.284384 8.080430 34 H 2.451356 4.203044 3.188337 7.116479 3.797054 35 H 2.118917 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080457 2.214748 6.607004 2.939206 37 H 4.829254 2.744021 2.729613 4.584264 2.162366 38 H 6.867876 5.072474 4.649563 2.673110 3.408425 39 H 6.186138 5.882494 4.633886 2.675498 3.408149 40 H 3.779939 4.032000 2.685357 4.595207 2.151085 41 H 4.892654 7.141394 6.285173 9.786044 6.919145 42 H 7.643615 10.058196 9.636310 13.951347 10.629039 43 H 6.517486 8.776752 8.669511 13.641703 9.878476 44 H 3.392982 5.151515 5.020598 9.902088 6.142455 45 H 2.547954 3.918380 3.536903 8.147960 4.488104 46 H 2.767530 4.802921 4.192386 8.574529 5.087284 47 H 2.691523 4.483819 4.393684 9.426435 5.577416 48 H 3.436165 5.707986 5.404843 10.243095 6.527677 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044095 9.088128 9.048111 7.941220 6.728597 27 C 8.712921 9.623839 9.384619 8.164768 7.077454 28 C 10.096305 11.007786 10.744719 9.503126 8.439631 29 C 10.855133 11.866336 11.729837 10.542846 9.397992 30 C 10.334864 11.445722 11.471799 10.379200 9.145872 31 C 8.979925 10.114262 10.201103 9.160500 7.895958 32 H 7.857820 8.307030 8.049484 7.297354 6.790246 33 H 9.097076 10.058943 10.116478 9.211545 8.156666 34 H 5.123356 6.016240 5.864043 4.747898 3.558926 35 H 6.803953 8.074515 8.405416 7.547602 6.172038 36 H 2.933187 4.252978 5.274878 5.285300 4.288606 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143982 1.084202 41 H 8.266559 9.062853 8.692452 7.421067 6.435034 42 H 11.932651 12.932959 12.767778 11.560267 10.437068 43 H 11.063157 12.226248 12.335523 11.288834 10.022836 44 H 7.105374 8.265369 8.581988 7.805208 6.567984 45 H 5.426015 6.531230 6.837134 6.119677 4.926679 46 H 6.445124 7.430905 7.308489 6.148840 4.919217 47 H 6.777134 7.930995 8.083286 7.115127 5.804315 48 H 7.833740 8.935995 8.936170 7.821946 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662980 5.659338 6.498410 7.268841 7.272445 33 H 3.142708 3.632315 4.046996 4.067667 3.625138 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040981 4.999061 5.054660 4.101398 36 H 7.302290 8.318353 9.605451 10.031004 9.213102 37 H 8.343048 9.152870 10.522989 11.167875 10.523236 38 H 10.065572 10.646658 12.032755 12.861850 12.395188 39 H 8.167421 8.206763 9.491435 10.623760 10.601624 40 H 5.910731 6.143576 7.483070 8.490382 8.330100 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979118 4.917232 4.973658 4.041814 45 H 3.462085 4.492249 5.717550 6.138234 5.431569 46 H 3.323468 3.655332 4.737613 5.442789 5.225403 47 H 4.009568 4.729383 5.642827 5.963887 5.409972 48 H 2.667218 3.192920 3.930890 4.239362 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520189 0.000000 33 H 3.129222 4.160563 0.000000 34 H 4.437011 4.965039 4.924319 0.000000 35 H 2.829778 7.123276 4.806225 3.493010 0.000000 36 H 7.853217 8.691306 8.563101 5.244603 5.204531 37 H 9.145322 8.307510 9.275629 5.649957 6.815981 38 H 11.047885 9.056120 10.900382 7.038773 8.943677 39 H 9.459615 7.360700 9.483842 5.034955 8.086729 40 H 7.139316 6.438373 7.566526 2.776351 5.629821 41 H 3.369205 5.305069 4.174144 3.167979 4.521602 42 H 3.390749 8.057222 4.834888 6.932912 6.062097 43 H 2.135870 8.064430 4.148550 6.558733 4.572882 44 H 2.799368 5.152823 2.701385 3.637386 2.573020 45 H 4.103266 4.585098 3.798312 2.551289 3.016217 46 H 4.249014 7.400538 6.235323 2.668201 3.062461 47 H 4.431188 8.584757 6.843717 3.903110 2.516862 48 H 3.068433 7.892878 5.739114 3.761150 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315938 0.000000 38 H 4.714947 2.459013 0.000000 39 H 6.299196 4.958234 4.302894 0.000000 40 H 4.759171 4.298848 4.957968 2.474825 0.000000 41 H 8.218411 8.817422 10.107307 7.361396 5.456743 42 H 11.093869 12.251134 13.933733 11.599982 9.509230 43 H 9.721995 11.168128 13.144400 11.563653 9.248802 44 H 6.043246 7.113443 9.072567 8.321520 6.124883 45 H 4.824378 5.521381 7.348673 6.694398 4.615336 46 H 5.814199 6.882559 8.457419 6.374074 4.037199 47 H 5.374119 6.966553 8.862229 7.532015 5.144444 48 H 6.704065 8.114122 9.926236 8.087100 5.700895 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973438 4.521666 0.000000 45 H 4.568170 7.197295 6.080687 1.773292 0.000000 46 H 3.496248 6.398243 6.060294 4.768122 4.402128 47 H 4.898808 6.878391 5.989542 4.921026 4.819254 48 H 3.556967 5.136670 4.548890 4.420032 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730537681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000012 0.000009 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3103. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3103. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2454 1407. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000050 -0.000000833 -0.000000648 2 9 0.000000038 -0.000000061 -0.000000065 3 9 0.000000787 0.000001254 0.000000529 4 8 0.000000223 0.000000383 -0.000000029 5 7 -0.000000346 0.000000136 0.000000563 6 7 -0.000000692 0.000000277 0.000000755 7 7 -0.000000675 0.000000563 0.000000965 8 7 0.000000092 -0.000000319 -0.000000276 9 7 -0.000000299 -0.000000327 0.000000006 10 6 -0.000000681 0.000000523 0.000000972 11 6 -0.000000510 0.000000546 0.000000761 12 6 -0.000000304 0.000000082 0.000000209 13 6 0.000000112 -0.000000043 0.000000034 14 6 0.000000257 -0.000000176 -0.000000382 15 6 0.000000597 -0.000000024 -0.000000526 16 6 -0.000000068 -0.000000413 -0.000000433 17 6 -0.000000203 -0.000000924 -0.000000675 18 6 -0.000000107 -0.000000595 -0.000000376 19 6 -0.000000370 -0.000000310 -0.000000188 20 6 -0.000000164 -0.000000509 -0.000000459 21 6 -0.000000395 -0.000000834 -0.000000357 22 6 -0.000000508 -0.000000709 -0.000000315 23 6 -0.000000199 -0.000000442 -0.000000200 24 6 -0.000000004 -0.000000156 -0.000000101 25 6 0.000000004 -0.000000164 -0.000000189 26 6 0.000000275 0.000000379 0.000000131 27 6 0.000000474 0.000000709 0.000000273 28 6 0.000000686 0.000000921 0.000000268 29 6 0.000000598 0.000000802 0.000000343 30 6 0.000000377 0.000000498 0.000000154 31 6 0.000000218 0.000000246 0.000000024 32 1 -0.000000784 0.000000607 0.000001173 33 1 -0.000000430 0.000000384 0.000000754 34 1 0.000000089 0.000000089 0.000000155 35 1 0.000000175 -0.000000288 -0.000000381 36 1 -0.000000390 -0.000001119 -0.000000790 37 1 -0.000000574 -0.000001061 -0.000000486 38 1 -0.000000650 -0.000000936 -0.000000373 39 1 0.000000139 0.000000102 -0.000000038 40 1 0.000000242 -0.000000033 -0.000000160 41 1 0.000000512 0.000000770 0.000000338 42 1 0.000000718 0.000000998 0.000000367 43 1 0.000000351 0.000000387 0.000000090 44 1 -0.000000397 -0.000000175 0.000000191 45 1 -0.000000438 -0.000000230 0.000000102 46 1 0.000000754 0.000000118 -0.000000444 47 1 0.000000752 -0.000000228 -0.000000784 48 1 0.000000770 0.000000135 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000030 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 30 DE= -1.82D-12 DEPred=-5.22D-12 R= 3.49D-01 Trust test= 3.49D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00245 0.00305 0.00333 0.00772 Eigenvalues --- 0.00867 0.00966 0.01350 0.01551 0.01625 Eigenvalues --- 0.01793 0.01880 0.02010 0.02059 0.02067 Eigenvalues --- 0.02129 0.02139 0.02162 0.02174 0.02183 Eigenvalues --- 0.02188 0.02203 0.02207 0.02220 0.02229 Eigenvalues --- 0.02235 0.02250 0.02258 0.02263 0.02331 Eigenvalues --- 0.02378 0.02458 0.02510 0.03097 0.04418 Eigenvalues --- 0.04641 0.04870 0.05177 0.05280 0.05550 Eigenvalues --- 0.05614 0.05918 0.06297 0.06489 0.07172 Eigenvalues --- 0.07268 0.08299 0.08552 0.09625 0.12673 Eigenvalues --- 0.14827 0.15489 0.15805 0.15905 0.15932 Eigenvalues --- 0.15998 0.16002 0.16002 0.16007 0.16010 Eigenvalues --- 0.16015 0.16061 0.16138 0.16596 0.18465 Eigenvalues --- 0.19056 0.19493 0.20781 0.21713 0.21915 Eigenvalues --- 0.22125 0.22825 0.22964 0.23402 0.23604 Eigenvalues --- 0.23895 0.24119 0.24642 0.24892 0.25004 Eigenvalues --- 0.25017 0.25077 0.25111 0.25829 0.26592 Eigenvalues --- 0.27610 0.28829 0.29423 0.29828 0.31061 Eigenvalues --- 0.31337 0.33309 0.33695 0.34436 0.34527 Eigenvalues --- 0.34602 0.34681 0.34793 0.34905 0.35329 Eigenvalues --- 0.35415 0.35438 0.35458 0.35487 0.35502 Eigenvalues --- 0.35666 0.35833 0.35914 0.36036 0.36140 Eigenvalues --- 0.38464 0.39244 0.41059 0.41693 0.42350 Eigenvalues --- 0.42887 0.44344 0.45312 0.45518 0.46196 Eigenvalues --- 0.46505 0.46835 0.46959 0.47494 0.47682 Eigenvalues --- 0.48000 0.48409 0.49424 0.50530 0.52277 Eigenvalues --- 0.53001 0.53940 0.54216 0.55857 0.59127 Eigenvalues --- 0.62855 0.66096 1.26152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.13838081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27928039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 0.00000 0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 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0.01139 0.00000 0.00000 0.00000 0.00000 0.01139 D103 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D105 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D106 3.12641 -0.00000 0.00000 -0.00000 -0.00000 3.12641 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D109 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D112 -3.13796 -0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D115 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D116 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D118 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.416792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962260 7.976443 6.689521 2 9 0 -2.018754 10.803925 2.789794 3 9 0 2.369889 9.382479 -0.061243 4 8 0 1.086273 8.435719 4.455816 5 7 0 1.114163 11.200272 5.100156 6 7 0 2.096295 10.928748 5.985912 7 7 0 2.723696 12.599124 4.592847 8 7 0 -0.483930 7.381205 6.490539 9 7 0 3.759257 4.203563 11.984449 10 6 0 3.034999 11.792258 5.640006 11 6 0 1.507093 12.193451 4.279035 12 6 0 -0.113058 10.439066 5.103834 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348506 8.336360 4.371880 15 6 0 -1.354761 7.108757 3.451424 16 6 0 -1.468043 7.891200 5.803585 17 6 0 -2.180930 7.281020 8.049382 18 6 0 -0.860359 7.035507 7.770727 19 6 0 2.978640 4.687964 11.271731 20 6 0 0.126794 6.442310 8.683741 21 6 0 -0.106254 6.378162 10.065408 22 6 0 0.822672 5.802333 10.916472 23 6 0 2.016654 5.281957 10.396583 24 6 0 2.264939 5.349440 9.019035 25 6 0 1.326732 5.924638 8.176038 26 6 0 0.058434 9.651184 2.719120 27 6 0 1.176149 9.303333 1.958986 28 6 0 1.283454 9.733282 0.644815 29 6 0 0.309811 10.510778 0.036319 30 6 0 -0.809802 10.865625 0.782226 31 6 0 -0.914503 10.434894 2.094898 32 1 0 3.977129 11.845132 6.168732 33 1 0 0.882182 12.584832 3.488352 34 1 0 0.932555 8.015378 5.323115 35 1 0 -2.212064 8.964416 4.134919 36 1 0 -2.731010 7.073099 8.955786 37 1 0 -1.014174 6.798664 10.485694 38 1 0 0.635762 5.759847 11.984128 39 1 0 3.189477 4.948643 8.617322 40 1 0 1.514713 5.971240 7.109275 41 1 0 1.956929 8.699794 2.404498 42 1 0 0.428935 10.828490 -0.993375 43 1 0 -1.603648 11.471441 0.359216 44 1 0 -0.937712 11.093538 4.815578 45 1 0 -0.268803 10.114820 6.134379 46 1 0 -0.466713 6.498856 3.631502 47 1 0 -2.242599 6.497905 3.634927 48 1 0 -1.359723 7.414547 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908434 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646610 4.245612 4.790392 0.000000 5 N 5.434737 3.912804 5.614381 2.838786 0.000000 6 N 5.899164 5.211945 6.247711 3.094596 1.350138 7 N 7.622028 5.381874 5.668557 4.475921 2.191973 8 N 2.556564 5.269366 7.421269 2.778063 4.367189 9 N 9.351453 12.707946 13.185228 9.040813 10.165823 10 C 7.185334 5.885654 6.225243 4.057855 2.081225 11 C 6.600660 4.071882 5.242519 3.785352 1.347234 12 C 4.086180 3.019864 5.827472 2.423163 1.444133 13 C 4.035599 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879916 2.438251 3.846702 15 C 3.717822 3.812205 5.601934 2.954367 5.055136 16 C 1.739204 4.227315 7.165881 2.938965 4.255885 17 C 1.715608 6.332490 9.534586 4.992160 5.908985 18 C 2.544082 6.352366 8.791049 4.091284 5.326908 19 C 8.191766 11.589745 12.281912 8.005212 9.163775 20 C 3.984060 7.639743 9.494779 4.771753 6.037813 21 C 4.701902 8.728092 10.849252 6.092880 7.028221 22 C 6.076148 9.956532 11.649959 6.981710 7.940544 23 C 6.766989 10.229364 11.238558 6.790032 7.993315 24 C 6.296935 9.322279 9.936190 5.633590 7.135414 25 C 4.981474 8.000709 8.994312 4.494819 6.110528 26 C 5.262455 2.376660 3.625666 2.355828 3.030441 27 C 6.423786 3.626213 2.347894 2.644805 3.670037 28 C 7.592828 4.080660 1.342357 4.030668 4.693696 29 C 7.835458 3.617979 2.350851 4.943755 5.173474 30 C 6.919290 2.344291 3.608545 4.795290 4.739003 31 C 5.598915 1.355889 4.067402 3.684255 3.705788 32 H 7.961978 6.960743 6.889157 4.786985 3.123184 33 H 6.801798 3.474916 5.006792 4.265299 2.137459 34 H 4.127731 4.785806 5.738136 0.975973 3.197850 35 H 2.839872 2.287034 6.227107 3.355820 4.122441 36 H 2.450605 7.241950 10.614105 6.056246 6.832627 37 H 4.426413 8.733738 11.373912 6.591756 7.273788 38 H 6.774358 10.817808 12.697309 8.002421 8.787273 39 H 7.122350 9.765761 9.779986 5.822483 7.467280 40 H 4.923446 7.382286 7.986502 3.646651 5.616029 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869118 4.506013 2.593669 5.987581 6.143198 43 H 7.357553 2.554524 4.508830 5.764843 5.471429 44 H 4.162539 2.314375 6.136069 3.360052 2.074263 45 H 3.483610 3.837114 6.773829 2.733712 2.039710 46 H 4.214558 4.653055 5.477040 2.615856 5.172952 47 H 3.469082 4.393879 6.577043 3.938321 5.960453 48 H 4.611242 3.474522 4.883864 3.352962 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415571 6.412237 0.000000 9 N 9.163842 11.233593 7.634467 0.000000 10 C 1.321539 1.358118 5.706457 9.917903 0.000000 11 C 2.204555 1.320292 5.657972 11.326251 2.085112 12 C 2.428804 3.601962 3.378019 10.060775 3.468266 13 C 3.305005 4.412884 2.977361 10.027328 4.294566 14 C 4.603501 5.899391 2.479623 10.055867 5.724202 15 C 5.738096 6.934031 3.173137 10.363680 6.781966 16 C 4.686624 6.418809 1.304024 8.895303 5.960067 17 C 5.988194 8.017806 2.306477 7.761528 7.304948 18 C 5.204295 7.341540 1.378436 6.864125 6.506955 19 C 8.225923 10.356589 6.488662 1.162745 9.065897 20 C 5.593330 7.834901 2.462649 5.394576 6.807636 21 C 6.496256 8.755450 3.732080 4.832575 7.665774 22 C 7.225833 9.476206 4.877389 3.510010 8.283397 23 C 7.165655 9.366120 5.090868 2.592474 8.126873 24 C 6.352713 8.506440 4.251781 3.512791 7.315786 25 C 5.516339 7.703215 2.870712 4.835626 6.616539 26 C 4.056720 4.393726 4.435151 11.367454 4.687826 27 C 4.439006 4.493814 5.194749 11.540798 4.816636 28 C 5.533278 5.086679 6.544342 12.856699 5.679721 29 C 6.226064 5.563270 7.216732 13.944083 6.361615 30 C 5.960514 5.478272 6.695686 13.811197 6.264118 31 C 4.944571 4.915296 5.369550 12.588754 5.478028 32 H 2.100172 2.150119 6.319119 9.605395 1.081645 33 H 3.233340 2.147391 6.160935 12.276273 3.145220 34 H 3.206449 4.975159 1.942031 8.178848 4.334226 35 H 5.083968 6.146749 3.322943 10.951599 6.147653 36 H 6.854856 8.906515 3.349887 7.715608 8.155472 37 H 6.854243 9.074285 4.072072 5.636174 8.050619 38 H 8.051664 10.284271 5.836269 3.489733 9.077125 39 H 6.624276 8.656975 4.892289 3.495331 7.464807 40 H 5.116353 7.191863 2.522976 5.650662 6.193082 41 H 4.220685 4.536692 4.938846 10.734987 4.603703 42 H 7.176391 6.293405 8.290119 14.946726 7.191812 43 H 6.756019 6.158020 7.454993 14.721713 7.036100 44 H 3.256077 3.965137 4.097906 10.996635 4.117077 45 H 2.505636 4.183676 2.765100 9.240755 3.738089 46 H 5.633489 6.950983 2.992145 9.638409 6.657040 47 H 6.632156 7.925060 3.468091 10.535692 7.739739 48 H 6.093888 6.953586 4.181064 11.328315 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562769 1.534369 0.000000 16 C 5.448400 2.969387 2.523620 1.504073 2.481474 17 C 7.207566 4.788069 4.820379 3.915442 4.674767 18 C 6.663418 4.388051 4.275892 3.671875 4.348124 19 C 10.363184 8.982023 8.942452 8.924289 9.262603 20 C 7.374435 5.370971 5.290827 4.935188 5.478713 21 C 8.360777 6.411568 6.534555 6.147681 6.770327 22 C 9.239610 7.494108 7.602982 7.346223 7.885106 23 C 9.244069 7.690556 7.641194 7.546570 7.933402 24 C 8.359571 6.847479 6.610499 6.601115 6.869914 25 C 7.383575 5.647256 5.354000 5.238790 5.560083 26 C 3.315882 2.517345 1.524932 2.537688 2.999554 27 C 3.720878 3.583575 2.533517 3.623669 3.667294 28 C 4.394315 4.725592 3.809221 4.771752 4.661048 29 C 4.718634 5.085633 4.353148 5.125934 5.099754 30 C 4.399864 4.398147 3.851319 4.424138 4.640652 31 C 3.705011 3.113844 2.564702 3.126796 3.619002 32 H 3.129434 4.454286 5.221558 6.625900 7.631911 33 H 1.081144 2.864366 3.580396 4.879150 5.915461 34 H 4.344709 2.648709 1.923963 2.492211 3.091440 35 H 4.927430 2.742118 2.169522 1.093772 2.155367 36 H 8.127209 5.746386 5.879664 4.951700 5.673917 37 H 8.601345 6.559646 6.823100 6.313082 7.049334 38 H 10.075661 8.354297 8.564284 8.277806 8.865032 39 H 8.610366 7.307263 6.953775 7.077691 7.211290 40 H 6.835659 5.160708 4.637832 4.613583 4.786199 41 H 3.990224 3.820514 2.723187 3.863752 3.820306 42 H 5.551923 6.133625 5.436981 6.177052 6.064176 43 H 5.055985 5.079276 4.700473 5.098559 5.353195 44 H 2.734001 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061652 4.221148 2.782393 2.168442 1.092262 47 H 6.849403 4.714381 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612763 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723017 3.030477 2.503265 3.718677 1.402651 22 C 5.979327 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453887 2.424552 25 C 4.160128 3.762911 2.486297 3.720414 1.401997 26 C 3.865437 6.248529 5.762351 10.310592 6.773349 27 C 4.875122 7.242420 6.562525 10.548831 7.383016 28 C 6.130001 8.534820 7.915336 11.885295 8.763144 29 C 6.579082 8.991346 8.559666 12.932992 9.558443 30 C 5.873205 8.218329 7.969411 12.749333 9.103673 31 C 4.531131 6.856138 6.616177 11.506434 7.774180 32 H 6.739200 7.892379 7.007152 8.846618 7.095128 33 H 5.737076 7.636495 7.222893 11.284354 8.080424 34 H 2.451355 4.203046 3.188337 7.116473 3.797052 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492956 1.080457 2.214749 6.607009 2.939209 37 H 4.829262 2.744012 2.729615 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882501 4.633886 2.675498 3.408149 40 H 3.779935 4.032010 2.685359 4.595206 2.151085 41 H 4.892652 7.141394 6.285171 9.786036 6.919141 42 H 7.643616 10.058200 9.636311 13.951340 10.629037 43 H 6.517489 8.776760 8.669514 13.641697 9.878476 44 H 3.392990 5.151540 5.020608 9.902076 6.142457 45 H 2.547957 3.918403 3.536911 8.147947 4.488103 46 H 2.767531 4.802914 4.192391 8.574549 5.087295 47 H 2.691521 4.483802 4.393683 9.426452 5.577422 48 H 3.436165 5.707977 5.404845 10.243110 6.527684 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044112 9.088140 9.048106 7.941196 6.728572 27 C 8.712937 9.623851 9.384613 8.164743 7.077429 28 C 10.096321 11.007798 10.744713 9.503102 8.439607 29 C 10.855149 11.866347 11.729832 10.542823 9.397970 30 C 10.334881 11.445734 11.471794 10.379179 9.145851 31 C 8.979942 10.114275 10.201099 9.160478 7.895936 32 H 7.857854 8.307048 8.049439 7.297249 6.790150 33 H 9.097111 10.058966 10.116455 9.211480 8.156605 34 H 5.123372 6.016251 5.864038 4.747873 3.558896 35 H 6.803958 8.074519 8.405415 7.547596 6.172031 36 H 2.933180 4.252975 5.274884 5.285311 4.288617 37 H 1.085256 2.133600 3.390318 3.873490 3.402685 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266574 9.062864 8.692445 7.421040 6.435007 42 H 11.932666 12.932971 12.767773 11.560244 10.437047 43 H 11.063174 12.226261 12.335519 11.288814 10.022816 44 H 7.105407 8.265392 8.581980 7.805171 6.567947 45 H 5.426050 6.531253 6.837124 6.119635 4.926634 46 H 6.445125 7.430911 7.308507 6.148869 4.919246 47 H 6.777122 7.930990 8.083301 7.115159 5.804347 48 H 7.833741 8.936000 8.936184 7.821967 6.540043 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662986 5.659346 6.498420 7.268852 7.272455 33 H 3.142700 3.632301 4.046981 4.067657 3.625135 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762481 4.040983 4.999063 5.054663 4.101400 36 H 7.302296 8.318356 9.605453 10.031008 9.213109 37 H 8.343083 9.152903 10.523021 11.167908 10.523271 38 H 10.065595 10.646680 12.032777 12.861872 12.395211 39 H 8.167382 8.206721 9.491395 10.623721 10.601587 40 H 5.910685 6.143529 7.483027 8.490342 8.330061 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917230 4.973655 4.041811 45 H 3.462085 4.492249 5.717551 6.138233 5.431568 46 H 3.323461 3.655325 4.737605 5.442780 5.225395 47 H 4.009567 4.729381 5.642826 5.963886 5.409971 48 H 2.667217 3.192921 3.930890 4.239359 3.851908 31 32 33 34 35 31 C 0.000000 32 H 6.520196 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965030 4.924307 0.000000 35 H 2.829780 7.123274 4.806227 3.493009 0.000000 36 H 7.853225 8.691324 8.563130 5.244607 5.204531 37 H 9.145357 8.307593 9.275704 5.649988 6.815993 38 H 11.047908 9.056173 10.900429 7.038793 8.943683 39 H 9.459579 7.360541 9.483740 5.034915 8.086719 40 H 7.139277 6.438224 7.566424 2.776288 5.629811 41 H 3.369205 5.305075 4.174127 3.167979 4.521602 42 H 3.390748 8.057234 4.834878 6.932913 6.062100 43 H 2.135870 8.064440 4.148552 6.558733 4.572885 44 H 2.799366 5.152823 2.701389 3.637385 2.573020 45 H 4.103264 4.585096 3.798313 2.551287 3.016211 46 H 4.249007 7.400537 6.235312 2.668210 3.062461 47 H 4.431186 8.584756 6.843714 3.903115 2.516864 48 H 3.068428 7.892883 5.739107 3.761158 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315915 0.000000 38 H 4.714939 2.459011 0.000000 39 H 6.299210 4.958233 4.302894 0.000000 40 H 4.759187 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817453 10.107328 7.361352 5.456692 42 H 11.093873 12.251167 13.933755 11.599944 9.509192 43 H 9.722004 11.168163 13.144423 11.563618 9.248766 44 H 6.043275 7.113508 9.072607 8.321460 6.124817 45 H 4.824403 5.521450 7.348714 6.694333 4.615258 46 H 5.814189 6.882554 8.457420 6.374111 4.037243 47 H 5.374098 6.966526 8.862215 7.532060 5.144498 48 H 6.704054 8.114118 9.926237 8.087126 5.700923 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463437 5.973434 4.521664 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496242 6.398235 6.060287 4.768122 4.402130 47 H 4.898806 6.878390 5.989541 4.921028 4.819253 48 H 3.556971 5.136668 4.548883 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2733647098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000017 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 0.000000033 -0.000000826 -0.000000677 2 9 0.000000062 -0.000000074 -0.000000091 3 9 0.000000877 0.000001237 0.000000474 4 8 0.000000308 0.000000256 0.000000093 5 7 -0.000000724 0.000000530 0.000000389 6 7 -0.000000198 -0.000000036 0.000000902 7 7 -0.000000930 0.000000525 0.000001106 8 7 0.000000130 -0.000000319 -0.000000428 9 7 -0.000000287 -0.000000364 0.000000009 10 6 -0.000000744 0.000000682 0.000000906 11 6 -0.000000134 0.000000480 0.000000610 12 6 -0.000000485 -0.000000238 0.000000177 13 6 0.000000148 0.000000231 0.000000074 14 6 0.000000195 -0.000000180 -0.000000275 15 6 0.000000651 -0.000000071 -0.000000549 16 6 -0.000000186 -0.000000342 -0.000000600 17 6 -0.000000263 -0.000000848 -0.000000739 18 6 -0.000000284 -0.000000670 -0.000000118 19 6 -0.000000445 -0.000000226 -0.000000251 20 6 -0.000000165 -0.000000498 -0.000000353 21 6 -0.000000431 -0.000000774 -0.000000338 22 6 -0.000000309 -0.000000760 -0.000000316 23 6 -0.000000262 -0.000000429 -0.000000165 24 6 -0.000000055 -0.000000190 -0.000000108 25 6 0.000000217 -0.000000328 -0.000000156 26 6 0.000000289 0.000000376 0.000000098 27 6 0.000000492 0.000000702 0.000000267 28 6 0.000000617 0.000000904 0.000000419 29 6 0.000000560 0.000000843 0.000000277 30 6 0.000000377 0.000000483 0.000000138 31 6 0.000000203 0.000000274 0.000000080 32 1 -0.000000835 0.000000595 0.000001176 33 1 -0.000000442 0.000000369 0.000000785 34 1 0.000000100 0.000000173 0.000000041 35 1 0.000000165 -0.000000340 -0.000000381 36 1 -0.000000299 -0.000001154 -0.000000762 37 1 -0.000000564 -0.000000987 -0.000000506 38 1 -0.000000640 -0.000000894 -0.000000386 39 1 0.000000087 0.000000072 -0.000000022 40 1 0.000000176 -0.000000036 -0.000000220 41 1 0.000000522 0.000000797 0.000000317 42 1 0.000000719 0.000000998 0.000000360 43 1 0.000000340 0.000000385 0.000000103 44 1 -0.000000391 -0.000000142 0.000000165 45 1 -0.000000442 -0.000000213 0.000000182 46 1 0.000000732 0.000000118 -0.000000459 47 1 0.000000739 -0.000000217 -0.000000776 48 1 0.000000778 0.000000127 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001237 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000068 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 31 DE= 1.14D-11 DEPred=-1.42D-11 R=-8.02D-01 Trust test=-8.02D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00292 0.00313 0.00354 0.00770 Eigenvalues --- 0.00845 0.00964 0.01367 0.01537 0.01627 Eigenvalues --- 0.01794 0.01879 0.02007 0.02057 0.02067 Eigenvalues --- 0.02129 0.02139 0.02161 0.02174 0.02183 Eigenvalues --- 0.02187 0.02203 0.02207 0.02221 0.02229 Eigenvalues --- 0.02235 0.02251 0.02259 0.02263 0.02320 Eigenvalues --- 0.02376 0.02463 0.02517 0.03097 0.04423 Eigenvalues --- 0.04631 0.04867 0.05145 0.05278 0.05548 Eigenvalues --- 0.05614 0.05910 0.06268 0.06486 0.07165 Eigenvalues --- 0.07249 0.08296 0.08533 0.09627 0.12689 Eigenvalues --- 0.14663 0.15414 0.15799 0.15863 0.15928 Eigenvalues --- 0.15997 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16016 0.16062 0.16128 0.16606 0.18504 Eigenvalues --- 0.19055 0.19634 0.20785 0.21677 0.21840 Eigenvalues --- 0.22106 0.22739 0.22946 0.23388 0.23606 Eigenvalues --- 0.23899 0.24168 0.24639 0.24861 0.24993 Eigenvalues --- 0.25010 0.25069 0.25103 0.25828 0.26645 Eigenvalues --- 0.27539 0.28837 0.29450 0.29796 0.31069 Eigenvalues --- 0.31204 0.33266 0.33524 0.34429 0.34526 Eigenvalues --- 0.34595 0.34693 0.34792 0.34829 0.35328 Eigenvalues --- 0.35415 0.35449 0.35459 0.35487 0.35499 Eigenvalues --- 0.35668 0.35845 0.35906 0.36059 0.36095 Eigenvalues --- 0.38530 0.39264 0.40934 0.41669 0.42345 Eigenvalues --- 0.42883 0.44340 0.45285 0.45516 0.46278 Eigenvalues --- 0.46495 0.46781 0.46907 0.47502 0.47627 Eigenvalues --- 0.48000 0.48438 0.49355 0.50480 0.52191 Eigenvalues --- 0.53262 0.54155 0.54457 0.55766 0.59033 Eigenvalues --- 0.62707 0.66010 1.26097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.27903080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33933565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15018 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 -0.00000 0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 -0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 -0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 -0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09317 A50 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 -0.00000 0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A57 2.09451 -0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A59 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.10008 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A65 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A68 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08552 0.00000 0.00000 -0.00000 -0.00000 2.08552 A71 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A72 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A73 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07603 A74 2.13569 0.00000 0.00000 -0.00000 -0.00000 2.13569 A75 2.06323 -0.00000 0.00000 0.00000 0.00000 2.06323 A76 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A79 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A80 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A81 2.08406 -0.00000 0.00000 0.00000 0.00000 2.08406 A82 2.05160 0.00000 0.00000 -0.00000 -0.00000 2.05160 A83 2.14752 0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14355 0.00000 0.00000 0.00000 0.00000 3.14355 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D2 3.11721 0.00000 0.00000 0.00001 0.00001 3.11722 D3 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D4 -3.10998 -0.00000 0.00000 0.00001 0.00001 -3.10997 D5 1.23880 -0.00000 0.00000 0.00001 0.00001 1.23881 D6 -0.86813 0.00000 0.00000 0.00001 0.00001 -0.86812 D7 -2.96494 -0.00000 0.00000 0.00001 0.00001 -2.96493 D8 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D9 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13732 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-0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.880739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962243 7.976472 6.689528 2 9 0 -2.018759 10.803905 2.789786 3 9 0 2.369910 9.382504 -0.061233 4 8 0 1.086285 8.435731 4.455822 5 7 0 1.114140 11.200290 5.100156 6 7 0 2.096280 10.928776 5.985906 7 7 0 2.723647 12.599174 4.592853 8 7 0 -0.483924 7.381190 6.490534 9 7 0 3.759234 4.203506 11.984442 10 6 0 3.034967 11.792306 5.640005 11 6 0 1.507051 12.193482 4.279041 12 6 0 -0.113070 10.439066 5.103834 13 6 0 -0.055374 9.197373 4.170506 14 6 0 -1.348494 8.336348 4.371876 15 6 0 -1.354729 7.108741 3.451424 16 6 0 -1.468034 7.891194 5.803582 17 6 0 -2.180914 7.281050 8.049391 18 6 0 -0.860350 7.035512 7.770728 19 6 0 2.978622 4.687919 11.271725 20 6 0 0.126799 6.442305 8.683740 21 6 0 -0.106213 6.378235 10.065417 22 6 0 0.822708 5.802394 10.916480 23 6 0 2.016643 5.281926 10.396579 24 6 0 2.264892 5.349331 9.019020 25 6 0 1.326692 5.924543 8.176025 26 6 0 0.058440 9.651186 2.719121 27 6 0 1.176162 9.303347 1.958991 28 6 0 1.283468 9.733296 0.644821 29 6 0 0.309820 10.510781 0.036320 30 6 0 -0.809801 10.865616 0.782222 31 6 0 -0.914502 10.434885 2.094895 32 1 0 3.977098 11.845193 6.168729 33 1 0 0.882131 12.584857 3.488362 34 1 0 0.932565 8.015383 5.323117 35 1 0 -2.212057 8.964394 4.134906 36 1 0 -2.730991 7.073141 8.955800 37 1 0 -1.014095 6.798812 10.485709 38 1 0 0.635828 5.759969 11.984144 39 1 0 3.189396 4.948463 8.617299 40 1 0 1.514643 5.971086 7.109253 41 1 0 1.956947 8.699816 2.404507 42 1 0 0.428944 10.828494 -0.993373 43 1 0 -1.603651 11.471423 0.359210 44 1 0 -0.937733 11.093527 4.815579 45 1 0 -0.268811 10.114817 6.134379 46 1 0 -0.466678 6.498848 3.631513 47 1 0 -2.242563 6.497881 3.634923 48 1 0 -1.359685 7.414527 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908414 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646604 4.245612 4.790393 0.000000 5 N 5.434703 3.912798 5.614378 2.838790 0.000000 6 N 5.899138 5.211941 6.247697 3.094595 1.350138 7 N 7.621992 5.381864 5.668563 4.475934 2.191973 8 N 2.556564 5.269368 7.421272 2.778069 4.367206 9 N 9.351451 12.707957 13.185239 9.040824 10.165869 10 C 7.185305 5.885647 6.225236 4.057862 2.081225 11 C 6.600622 4.071872 5.242528 3.785365 1.347234 12 C 4.086145 3.019864 5.827472 2.423163 1.444133 13 C 4.035586 2.888290 4.880973 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438252 3.846703 15 C 3.717845 3.812210 5.601938 2.954364 5.055137 16 C 1.739204 4.227310 7.165883 2.938966 4.255884 17 C 1.715609 6.332476 9.534586 4.992155 5.908960 18 C 2.544082 6.352361 8.791051 4.091284 5.326908 19 C 8.191763 11.589754 12.281922 8.005221 9.163817 20 C 3.984059 7.639744 9.494782 4.771756 6.037826 21 C 4.701903 8.728070 10.849233 6.092856 7.028178 22 C 6.076149 9.956516 11.649944 6.981693 7.940519 23 C 6.766987 10.229371 11.238566 6.790040 7.993350 24 C 6.296931 9.322307 9.936222 5.633627 7.135506 25 C 4.981470 8.000737 8.994344 4.494860 6.110618 26 C 5.262445 2.376660 3.625666 2.355828 3.030438 27 C 6.423781 3.626213 2.347894 2.644806 3.670035 28 C 7.592824 4.080660 1.342357 4.030668 4.693694 29 C 7.835450 3.617979 2.350851 4.943756 5.173469 30 C 6.919278 2.344291 3.608545 4.795291 4.738998 31 C 5.598901 1.355889 4.067402 3.684256 3.705783 32 H 7.961952 6.960736 6.889144 4.786991 3.123184 33 H 6.801756 3.474905 5.006813 4.265314 2.137459 34 H 4.127726 4.785806 5.738136 0.975973 3.197861 35 H 2.839870 2.287032 6.227104 3.355820 4.122442 36 H 2.450607 7.241934 10.614106 6.056240 6.832597 37 H 4.426416 8.733691 11.373871 6.591710 7.273691 38 H 6.774361 10.817780 12.697280 8.002390 8.787216 39 H 7.122345 9.765808 9.780041 5.822543 7.467418 40 H 4.923439 7.382335 7.986559 3.646733 5.616178 41 H 6.563768 4.514629 2.591617 2.244034 3.772164 42 H 8.869112 4.506013 2.593669 5.987582 6.143193 43 H 7.357539 2.554524 4.508830 5.764843 5.471423 44 H 4.162494 2.314376 6.136073 3.360052 2.074263 45 H 3.483574 3.837117 6.773828 2.733709 2.039711 46 H 4.214578 4.653061 5.477050 2.615855 5.172954 47 H 3.469118 4.393881 6.577046 3.938321 5.960454 48 H 4.611263 3.474530 4.883864 3.352956 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415594 6.412259 0.000000 9 N 9.163902 11.233667 7.634467 0.000000 10 C 1.321539 1.358118 5.706482 9.917979 0.000000 11 C 2.204555 1.320292 5.657989 11.326308 2.085112 12 C 2.428805 3.601962 3.378029 10.060801 3.468266 13 C 3.305003 4.412888 2.977366 10.027339 4.294567 14 C 4.603503 5.899394 2.479621 10.055865 5.724205 15 C 5.738095 6.934037 3.173124 10.363657 6.781969 16 C 4.686627 6.418811 1.304025 8.895302 5.960071 17 C 5.988177 8.017782 2.306477 7.761524 7.304929 18 C 5.204301 7.341544 1.378436 6.864124 6.506962 19 C 8.225977 10.356655 6.488661 1.162745 9.065967 20 C 5.593352 7.834923 2.462649 5.394574 6.807663 21 C 6.496214 8.755407 3.732073 4.832575 7.665731 22 C 7.225810 9.476183 4.877384 3.510010 8.283376 23 C 7.165702 9.366174 5.090868 2.592473 8.126932 24 C 6.352827 8.506564 4.251786 3.512791 7.315919 25 C 5.516451 7.703331 2.870719 4.835625 6.616663 26 C 4.056712 4.393727 4.435155 11.367465 4.687821 27 C 4.438995 4.493820 5.194753 11.540810 4.816631 28 C 5.533266 5.086682 6.544344 12.856710 5.679713 29 C 6.226052 5.563267 7.216734 13.944095 6.361605 30 C 5.960505 5.478264 6.695688 13.811209 6.264108 31 C 4.944563 4.915290 5.369553 12.588766 5.478020 32 H 2.100172 2.150119 6.319146 9.605486 1.081645 33 H 3.233340 2.147390 6.160949 12.276324 3.145220 34 H 3.206459 4.975179 1.942036 8.178857 4.334242 35 H 5.083971 6.146748 3.322945 10.951601 6.147655 36 H 6.854833 8.906482 3.349887 7.715600 8.155445 37 H 6.854142 9.074176 4.072060 5.636176 8.050511 38 H 8.051605 10.284206 5.836262 3.489733 9.077062 39 H 6.624446 8.657163 4.892297 3.495329 7.465006 40 H 5.116532 7.192045 2.522990 5.650663 6.193276 41 H 4.220674 4.536704 4.938850 10.734998 4.603701 42 H 7.176378 6.293401 8.290121 14.946738 7.191801 43 H 6.756010 6.158008 7.454994 14.721725 7.036089 44 H 3.256078 3.965134 4.097910 10.996658 4.117076 45 H 2.505638 4.183675 2.765112 9.240778 3.738090 46 H 5.633487 6.950994 2.992127 9.638379 6.657045 47 H 6.632157 7.925065 3.468078 10.535663 7.739742 48 H 6.093883 6.953589 4.181052 11.328291 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380772 1.554423 0.000000 14 C 4.800025 2.546264 1.566549 0.000000 15 C 5.893160 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969382 2.523618 1.504073 2.481475 17 C 7.207539 4.788043 4.820370 3.915443 4.674780 18 C 6.663417 4.388044 4.275890 3.671874 4.348121 19 C 10.363235 8.982045 8.942462 8.924286 9.262582 20 C 7.374450 5.370975 5.290829 4.935186 5.478704 21 C 8.360734 6.411529 6.534531 6.147673 6.770327 22 C 9.239585 7.494082 7.602965 7.346215 7.885101 23 C 9.244110 7.690574 7.641202 7.546568 7.933384 24 C 8.359673 6.847539 6.610533 6.601119 6.869884 25 C 7.383672 5.647317 5.354036 5.238795 5.560054 26 C 3.315885 2.517345 1.524932 2.537688 2.999557 27 C 3.720887 3.583575 2.533517 3.623670 3.667297 28 C 4.394321 4.725593 3.809221 4.771753 4.661051 29 C 4.718635 5.085634 4.353148 5.125934 5.099759 30 C 4.399860 4.398148 3.851319 4.424138 4.640657 31 C 3.705007 3.113844 2.564702 3.126795 3.619006 32 H 3.129434 4.454286 5.221558 6.625904 7.631914 33 H 1.081144 2.864366 3.580402 4.879151 5.915468 34 H 4.344726 2.648713 1.923964 2.492210 3.091432 35 H 4.927428 2.742121 2.169523 1.093772 2.155367 36 H 8.127175 5.746356 5.879654 4.951702 5.673933 37 H 8.601243 6.559564 6.823052 6.313066 7.049344 38 H 10.075601 8.354249 8.564254 8.277795 8.865033 39 H 8.610521 7.307355 6.953829 7.077699 7.211251 40 H 6.835815 5.160814 4.637900 4.613594 4.786154 41 H 3.990236 3.820513 2.723187 3.863753 3.820308 42 H 5.551924 6.133626 5.436981 6.177052 6.064180 43 H 5.055978 5.079277 4.700473 5.098558 5.353200 44 H 2.733998 1.091549 2.188624 2.822699 4.232413 45 H 3.304060 1.091520 2.178086 2.726736 4.173004 46 H 6.061662 4.221147 2.782395 2.168442 1.092262 47 H 6.849406 4.714380 3.515381 2.173113 1.093193 48 H 5.880349 4.242620 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612759 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231835 0.000000 21 C 4.723012 3.030482 2.503264 3.718676 1.402651 22 C 5.979323 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208193 4.271680 1.429730 2.802108 24 C 5.543902 4.943371 3.764117 2.453886 2.424551 25 C 4.160132 3.762904 2.486296 3.720413 1.401997 26 C 3.865436 6.248522 5.762349 10.310602 6.773350 27 C 4.875123 7.242418 6.562526 10.548841 7.383019 28 C 6.130002 8.534818 7.915337 11.885305 8.763147 29 C 6.579081 8.991341 8.559665 12.933002 9.558445 30 C 5.873202 8.218321 7.969408 12.749343 9.103674 31 C 4.531128 6.856129 6.616174 11.506444 7.774181 32 H 6.739206 7.892364 7.007163 8.846700 7.095160 33 H 5.737072 7.636465 7.222889 11.284398 8.080435 34 H 2.451356 4.203043 3.188337 7.116481 3.797055 35 H 2.118916 4.261198 4.332078 9.806405 5.702900 36 H 3.492957 1.080458 2.214748 6.607002 2.939206 37 H 4.829252 2.744024 2.729613 4.584264 2.162366 38 H 6.867875 5.072476 4.649563 2.673110 3.408425 39 H 6.186140 5.882492 4.633886 2.675497 3.408149 40 H 3.779941 4.031998 2.685357 4.595207 2.151085 41 H 4.892655 7.141393 6.285173 9.786046 6.919145 42 H 7.643615 10.058196 9.636310 13.951350 10.629039 43 H 6.517486 8.776750 8.669510 13.641706 9.878477 44 H 3.392978 5.151507 5.020596 9.902095 6.142456 45 H 2.547953 3.918373 3.536903 8.147967 4.488107 46 H 2.767531 4.802925 4.192385 8.574521 5.087280 47 H 2.691524 4.483824 4.393683 9.426425 5.577412 48 H 3.436165 5.707989 5.404842 10.243088 6.527674 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788500 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044090 9.088124 9.048113 7.941229 6.728605 27 C 8.712916 9.623835 9.384621 8.164777 7.077463 28 C 10.096300 11.007782 10.744721 9.503134 8.439639 29 C 10.855128 11.866332 11.729839 10.542854 9.398000 30 C 10.334859 11.445718 11.471801 10.379208 9.145879 31 C 8.979920 10.114259 10.201106 9.160508 7.895966 32 H 7.857814 8.307030 8.049508 7.297399 6.790286 33 H 9.097067 10.058939 10.116490 9.211571 8.156690 34 H 5.123351 6.016236 5.864045 4.747908 3.558937 35 H 6.803951 8.074514 8.405416 7.547604 6.172040 36 H 2.933190 4.252980 5.274877 5.285297 4.288603 37 H 1.085256 2.133602 3.390319 3.873491 3.402686 38 H 2.148114 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143982 1.084202 41 H 8.266553 9.062849 8.692453 7.421075 6.435043 42 H 11.932646 12.932955 12.767780 11.560274 10.437075 43 H 11.063153 12.226245 12.335525 11.288842 10.022843 44 H 7.105364 8.265363 8.581993 7.805223 6.567999 45 H 5.426006 6.531225 6.837140 6.119695 4.926697 46 H 6.445123 7.430902 7.308482 6.148829 4.919207 47 H 6.777136 7.930994 8.083278 7.115113 5.804301 48 H 7.833739 8.935993 8.936165 7.821938 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662980 5.659338 6.498408 7.268839 7.272442 33 H 3.142710 3.632319 4.046999 4.067668 3.625137 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762479 4.040981 4.999060 5.054659 4.101397 36 H 7.302288 8.318353 9.605451 10.031003 9.213100 37 H 8.343037 9.152860 10.522979 11.167864 10.523226 38 H 10.065565 10.646651 12.032748 12.861842 12.395181 39 H 8.167435 8.206777 9.491449 10.623773 10.601637 40 H 5.910747 6.143593 7.483085 8.490395 8.330113 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979119 4.917234 4.973659 4.041815 45 H 3.462085 4.492248 5.717550 6.138234 5.431570 46 H 3.323468 3.655333 4.737614 5.442790 5.225404 47 H 4.009569 4.729383 5.642829 5.963888 5.409973 48 H 2.667219 3.192920 3.930891 4.239363 3.851915 31 32 33 34 35 31 C 0.000000 32 H 6.520187 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965046 4.924324 0.000000 35 H 2.829777 7.123277 4.806222 3.493009 0.000000 36 H 7.853214 8.691301 8.563092 5.244602 5.204531 37 H 9.145311 8.307484 9.275605 5.649946 6.815978 38 H 11.047878 9.056108 10.900370 7.038766 8.943675 39 H 9.459628 7.360765 9.483880 5.034970 8.086733 40 H 7.139330 6.438432 7.566564 2.776373 5.629825 41 H 3.369205 5.305070 4.174148 3.167979 4.521601 42 H 3.390748 8.057219 4.834888 6.932912 6.062096 43 H 2.135870 8.064427 4.148547 6.558733 4.572880 44 H 2.799370 5.152823 2.701384 3.637387 2.573018 45 H 4.103266 4.585098 3.798311 2.551289 3.016218 46 H 4.249015 7.400541 6.235325 2.668198 3.062461 47 H 4.431188 8.584760 6.843718 3.903108 2.516863 48 H 3.068434 7.892880 5.739115 3.761148 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315947 0.000000 38 H 4.714951 2.459014 0.000000 39 H 6.299192 4.958234 4.302894 0.000000 40 H 4.759167 4.298849 4.957968 2.474825 0.000000 41 H 8.218410 8.817411 10.107299 7.361411 5.456761 42 H 11.093868 12.251124 13.933725 11.599995 9.509243 43 H 9.721993 11.168118 13.144393 11.563665 9.248814 44 H 6.043236 7.113423 9.072556 8.321543 6.124907 45 H 4.824370 5.521360 7.348662 6.694424 4.615365 46 H 5.814203 6.882562 8.457418 6.374060 4.037183 47 H 5.374125 6.966561 8.862232 7.531995 5.144423 48 H 6.704069 8.114124 9.926235 8.087090 5.700885 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973439 4.521667 0.000000 45 H 4.568169 7.197295 6.080687 1.773292 0.000000 46 H 3.496249 6.398245 6.060295 4.768121 4.402127 47 H 4.898809 6.878392 5.989543 4.921025 4.819254 48 H 3.556968 5.136672 4.548891 4.420032 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301960 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2727602768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000020 0.000018 -0.000024 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3493. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3493. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3636 721. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 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 -0.000000246 -0.000000853 -0.000000608 2 9 0.000000058 -0.000000070 -0.000000087 3 9 0.000000892 0.000001214 0.000000469 4 8 0.000000287 0.000000278 0.000000060 5 7 -0.000000347 0.000000123 0.000000596 6 7 -0.000000787 0.000000469 0.000000619 7 7 -0.000000300 0.000000653 0.000001082 8 7 -0.000000034 -0.000000253 -0.000000433 9 7 -0.000000360 -0.000000270 -0.000000066 10 6 -0.000000692 0.000000452 0.000000948 11 6 -0.000000778 0.000000233 0.000000931 12 6 -0.000000234 -0.000000017 0.000000184 13 6 -0.000000099 0.000000180 -0.000000066 14 6 0.000000212 -0.000000153 -0.000000415 15 6 0.000000667 0.000000013 -0.000000480 16 6 0.000000405 -0.000000549 -0.000000241 17 6 -0.000000304 -0.000000884 -0.000000666 18 6 -0.000000071 -0.000000526 -0.000000585 19 6 -0.000000363 -0.000000333 -0.000000157 20 6 -0.000000170 -0.000000543 -0.000000337 21 6 -0.000000405 -0.000000827 -0.000000367 22 6 -0.000000376 -0.000000794 -0.000000372 23 6 -0.000000217 -0.000000437 -0.000000117 24 6 0.000000060 -0.000000184 0.000000070 25 6 -0.000000040 -0.000000129 -0.000000296 26 6 0.000000244 0.000000331 0.000000204 27 6 0.000000501 0.000000697 0.000000260 28 6 0.000000527 0.000000972 0.000000404 29 6 0.000000644 0.000000786 0.000000286 30 6 0.000000405 0.000000481 0.000000135 31 6 0.000000200 0.000000280 0.000000110 32 1 -0.000000780 0.000000620 0.000001150 33 1 -0.000000498 0.000000470 0.000000643 34 1 0.000000132 0.000000069 0.000000121 35 1 0.000000133 -0.000000284 -0.000000395 36 1 -0.000000378 -0.000001112 -0.000000794 37 1 -0.000000576 -0.000001084 -0.000000512 38 1 -0.000000657 -0.000000944 -0.000000406 39 1 0.000000133 0.000000126 -0.000000049 40 1 0.000000223 0.000000006 -0.000000165 41 1 0.000000539 0.000000762 0.000000310 42 1 0.000000702 0.000000999 0.000000380 43 1 0.000000348 0.000000391 0.000000093 44 1 -0.000000405 -0.000000139 0.000000161 45 1 -0.000000418 -0.000000233 0.000000097 46 1 0.000000731 0.000000109 -0.000000453 47 1 0.000000723 -0.000000239 -0.000000773 48 1 0.000000770 0.000000142 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000062 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 32 DE= -9.55D-12 DEPred=-3.88D-11 R= 2.46D-01 Trust test= 2.46D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00249 0.00306 0.00327 0.00769 Eigenvalues --- 0.00864 0.00978 0.01338 0.01578 0.01642 Eigenvalues --- 0.01794 0.01880 0.02013 0.02057 0.02068 Eigenvalues --- 0.02129 0.02139 0.02162 0.02174 0.02179 Eigenvalues --- 0.02190 0.02203 0.02206 0.02222 0.02230 Eigenvalues --- 0.02234 0.02250 0.02257 0.02263 0.02371 Eigenvalues --- 0.02407 0.02456 0.02531 0.03098 0.04347 Eigenvalues --- 0.04656 0.04805 0.05190 0.05332 0.05551 Eigenvalues --- 0.05617 0.05954 0.06401 0.06494 0.07189 Eigenvalues --- 0.07350 0.08298 0.08583 0.09605 0.12719 Eigenvalues --- 0.14725 0.15516 0.15763 0.15895 0.15931 Eigenvalues --- 0.15997 0.16001 0.16004 0.16008 0.16012 Eigenvalues --- 0.16014 0.16066 0.16133 0.16599 0.18566 Eigenvalues --- 0.19007 0.19727 0.20719 0.21455 0.21932 Eigenvalues --- 0.22173 0.22824 0.22982 0.23416 0.23619 Eigenvalues --- 0.23896 0.24295 0.24702 0.24908 0.24982 Eigenvalues --- 0.25024 0.25079 0.25132 0.25831 0.26592 Eigenvalues --- 0.27573 0.28887 0.29507 0.29937 0.31138 Eigenvalues --- 0.31271 0.33254 0.33593 0.34435 0.34526 Eigenvalues --- 0.34588 0.34673 0.34795 0.34923 0.35329 Eigenvalues --- 0.35415 0.35446 0.35460 0.35486 0.35501 Eigenvalues --- 0.35667 0.35840 0.35940 0.36059 0.36123 Eigenvalues --- 0.38515 0.39218 0.40769 0.41634 0.42384 Eigenvalues --- 0.42934 0.44361 0.45341 0.45603 0.46334 Eigenvalues --- 0.46569 0.46836 0.46983 0.47517 0.47662 Eigenvalues --- 0.48005 0.48480 0.49458 0.50663 0.52251 Eigenvalues --- 0.53259 0.54229 0.54875 0.55948 0.59072 Eigenvalues --- 0.63033 0.66433 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.35346202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50119 0.49881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 0.00000 2.93743 R19 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R20 2.06267 -0.00000 -0.00000 0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 -0.00000 -0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 -0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 -0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 -0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 -0.00000 -0.00000 0.00000 -0.00000 2.64939 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63757 0.00000 -0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 -0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 -0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 -0.00000 0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 0.00000 2.62925 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 -0.00000 -0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 0.00000 -0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 -0.00000 0.00000 1.78603 A7 1.78435 -0.00000 -0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 -0.00000 0.00000 -0.00000 0.00000 1.96193 A9 2.01219 -0.00000 -0.00000 0.00000 0.00000 2.01219 A10 2.12080 0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15018 A12 1.92879 0.00000 -0.00000 0.00000 0.00000 1.92879 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 -0.00000 0.00000 1.90213 A17 1.85484 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.620719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962251 7.976459 6.689524 2 9 0 -2.018756 10.803915 2.789790 3 9 0 2.369900 9.382493 -0.061238 4 8 0 1.086279 8.435725 4.455819 5 7 0 1.114151 11.200281 5.100156 6 7 0 2.096287 10.928761 5.985909 7 7 0 2.723671 12.599149 4.592850 8 7 0 -0.483927 7.381196 6.490536 9 7 0 3.759245 4.203535 11.984446 10 6 0 3.034982 11.792281 5.640006 11 6 0 1.507072 12.193466 4.279038 12 6 0 -0.113064 10.439065 5.103834 13 6 0 -0.055377 9.197372 4.170505 14 6 0 -1.348500 8.336353 4.371878 15 6 0 -1.354745 7.108748 3.451424 16 6 0 -1.468038 7.891196 5.803583 17 6 0 -2.180922 7.281036 8.049386 18 6 0 -0.860355 7.035510 7.770728 19 6 0 2.978631 4.687942 11.271728 20 6 0 0.126796 6.442307 8.683741 21 6 0 -0.106233 6.378199 10.065413 22 6 0 0.822690 5.802364 10.916476 23 6 0 2.016649 5.281941 10.396581 24 6 0 2.264916 5.349385 9.019027 25 6 0 1.326712 5.924591 8.176032 26 6 0 0.058437 9.651185 2.719120 27 6 0 1.176156 9.303340 1.958989 28 6 0 1.283461 9.733290 0.644818 29 6 0 0.309816 10.510781 0.036320 30 6 0 -0.809801 10.865621 0.782225 31 6 0 -0.914502 10.434889 2.094897 32 1 0 3.977113 11.845162 6.168730 33 1 0 0.882156 12.584844 3.488358 34 1 0 0.932560 8.015380 5.323115 35 1 0 -2.212061 8.964405 4.134913 36 1 0 -2.731000 7.073122 8.955793 37 1 0 -1.014134 6.798738 10.485702 38 1 0 0.635796 5.759909 11.984136 39 1 0 3.189436 4.948552 8.617311 40 1 0 1.514678 5.971163 7.109264 41 1 0 1.956938 8.699805 2.404502 42 1 0 0.428940 10.828493 -0.993374 43 1 0 -1.603650 11.471433 0.359214 44 1 0 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6.332482 9.534586 4.992157 5.908971 18 C 2.544082 6.352363 8.791050 4.091284 5.326907 19 C 8.191765 11.589749 12.281917 8.005216 9.163795 20 C 3.984060 7.639743 9.494781 4.771755 6.037819 21 C 4.701903 8.728081 10.849243 6.092868 7.028199 22 C 6.076149 9.956523 11.649952 6.981701 7.940531 23 C 6.766988 10.229367 11.238562 6.790036 7.993332 24 C 6.296933 9.322293 9.936206 5.633609 7.135460 25 C 4.981472 8.000723 8.994328 4.494840 6.110573 26 C 5.262449 2.376660 3.625666 2.355828 3.030439 27 C 6.423783 3.626213 2.347894 2.644806 3.670036 28 C 7.592826 4.080660 1.342357 4.030668 4.693695 29 C 7.835454 3.617979 2.350851 4.943756 5.173471 30 C 6.919284 2.344291 3.608545 4.795290 4.739000 31 C 5.598907 1.355889 4.067402 3.684256 3.705785 32 H 7.961964 6.960739 6.889149 4.786988 3.123184 33 H 6.801775 3.474910 5.006802 4.265306 2.137459 34 H 4.127728 4.785806 5.738136 0.975973 3.197856 35 H 2.839870 2.287033 6.227106 3.355820 4.122441 36 H 2.450606 7.241941 10.614106 6.056243 6.832610 37 H 4.426415 8.733714 11.373892 6.591733 7.273739 38 H 6.774360 10.817794 12.697294 8.002405 8.787244 39 H 7.122347 9.765784 9.780014 5.822513 7.467349 40 H 4.923442 7.382311 7.986531 3.646692 5.616103 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869115 4.506013 2.593669 5.987582 6.143195 43 H 7.357545 2.554524 4.508830 5.764843 5.471426 44 H 4.162514 2.314375 6.136071 3.360052 2.074263 45 H 3.483591 3.837115 6.773828 2.733711 2.039711 46 H 4.214569 4.653058 5.477046 2.615856 5.172954 47 H 3.469101 4.393879 6.577045 3.938321 5.960454 48 H 4.611253 3.474526 4.883865 3.352958 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415583 6.412248 0.000000 9 N 9.163871 11.233629 7.634467 0.000000 10 C 1.321539 1.358118 5.706470 9.917940 0.000000 11 C 2.204555 1.320292 5.657981 11.326279 2.085112 12 C 2.428804 3.601962 3.378024 10.060787 3.468266 13 C 3.305004 4.412886 2.977364 10.027333 4.294567 14 C 4.603502 5.899393 2.479622 10.055866 5.724204 15 C 5.738095 6.934034 3.173131 10.363669 6.781967 16 C 4.686626 6.418810 1.304024 8.895302 5.960069 17 C 5.988184 8.017792 2.306477 7.761526 7.304937 18 C 5.204298 7.341541 1.378437 6.864124 6.506958 19 C 8.225949 10.356621 6.488661 1.162745 9.065931 20 C 5.593341 7.834912 2.462649 5.394575 6.807649 21 C 6.496235 8.755428 3.732077 4.832574 7.665752 22 C 7.225821 9.476194 4.877387 3.510010 8.283386 23 C 7.165678 9.366146 5.090868 2.592473 8.126902 24 C 6.352769 8.506502 4.251783 3.512791 7.315853 25 C 5.516394 7.703273 2.870716 4.835625 6.616601 26 C 4.056715 4.393726 4.435153 11.367459 4.687823 27 C 4.439000 4.493816 5.194751 11.540804 4.816633 28 C 5.533271 5.086680 6.544343 12.856704 5.679716 29 C 6.226058 5.563267 7.216733 13.944089 6.361609 30 C 5.960509 5.478267 6.695687 13.811203 6.264112 31 C 4.944566 4.915292 5.369552 12.588760 5.478023 32 H 2.100172 2.150119 6.319132 9.605440 1.081645 33 H 3.233340 2.147391 6.160942 12.276298 3.145220 34 H 3.206454 4.975169 1.942034 8.178852 4.334234 35 H 5.083969 6.146749 3.322944 10.951600 6.147654 36 H 6.854843 8.906497 3.349887 7.715605 8.155456 37 H 6.854192 9.074230 4.072066 5.636175 8.050564 38 H 8.051634 10.284238 5.836266 3.489733 9.077093 39 H 6.624360 8.657069 4.892293 3.495330 7.464906 40 H 5.116442 7.191954 2.522983 5.650662 6.193179 41 H 4.220679 4.536698 4.938849 10.734992 4.603702 42 H 7.176384 6.293402 8.290120 14.946732 7.191806 43 H 6.756014 6.158013 7.454993 14.721718 7.036094 44 H 3.256077 3.965136 4.097907 10.996646 4.117077 45 H 2.505637 4.183675 2.765106 9.240765 3.738090 46 H 5.633489 6.950989 2.992136 9.638394 6.657043 47 H 6.632157 7.925062 3.468085 10.535678 7.739741 48 H 6.093885 6.953587 4.181058 11.328303 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969384 2.523619 1.504073 2.481474 17 C 7.207551 4.788054 4.820374 3.915443 4.674774 18 C 6.663417 4.388047 4.275891 3.671875 4.348123 19 C 10.363209 8.982033 8.942456 8.924287 9.262592 20 C 7.374442 5.370972 5.290828 4.935187 5.478709 21 C 8.360755 6.411548 6.534543 6.147677 6.770328 22 C 9.239597 7.494094 7.602973 7.346219 7.885104 23 C 9.244089 7.690564 7.641198 7.546569 7.933393 24 C 8.359621 6.847508 6.610516 6.601117 6.869899 25 C 7.383623 5.647286 5.354018 5.238792 5.560069 26 C 3.315883 2.517345 1.524932 2.537688 2.999556 27 C 3.720882 3.583575 2.533517 3.623670 3.667296 28 C 4.394317 4.725592 3.809221 4.771753 4.661050 29 C 4.718634 5.085633 4.353148 5.125935 5.099757 30 C 4.399861 4.398147 3.851319 4.424138 4.640655 31 C 3.705008 3.113844 2.564702 3.126796 3.619004 32 H 3.129434 4.454286 5.221558 6.625902 7.631913 33 H 1.081144 2.864366 3.580399 4.879150 5.915464 34 H 4.344717 2.648710 1.923964 2.492211 3.091436 35 H 4.927429 2.742119 2.169522 1.093772 2.155367 36 H 8.127190 5.746369 5.879658 4.951701 5.673926 37 H 8.601293 6.559605 6.823076 6.313074 7.049340 38 H 10.075630 8.354272 8.564269 8.277801 8.865033 39 H 8.610444 7.307309 6.953802 7.077695 7.211271 40 H 6.835737 5.160760 4.637866 4.613589 4.786177 41 H 3.990229 3.820514 2.723187 3.863753 3.820308 42 H 5.551922 6.133625 5.436981 6.177052 6.064178 43 H 5.055981 5.079276 4.700473 5.098558 5.353198 44 H 2.734000 1.091549 2.188624 2.822701 4.232413 45 H 3.304061 1.091520 2.178086 2.726735 4.173004 46 H 6.061658 4.221148 2.782395 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612761 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723014 3.030480 2.503265 3.718676 1.402651 22 C 5.979325 4.407761 3.774787 2.452798 2.424645 23 C 6.328261 5.208195 4.271680 1.429730 2.802108 24 C 5.543900 4.943374 3.764118 2.453886 2.424551 25 C 4.160130 3.762908 2.486297 3.720413 1.401997 26 C 3.865436 6.248525 5.762350 10.310597 6.773350 27 C 4.875123 7.242419 6.562526 10.548836 7.383018 28 C 6.130001 8.534819 7.915337 11.885300 8.763145 29 C 6.579081 8.991343 8.559665 12.932997 9.558444 30 C 5.873203 8.218324 7.969409 12.749338 9.103674 31 C 4.531129 6.856133 6.616175 11.506438 7.774180 32 H 6.739203 7.892370 7.007157 8.846658 7.095143 33 H 5.737074 7.636479 7.222891 11.284375 8.080429 34 H 2.451356 4.203045 3.188337 7.116477 3.797053 35 H 2.118916 4.261197 4.332078 9.806403 5.702900 36 H 3.492957 1.080457 2.214749 6.607006 2.939208 37 H 4.829258 2.744019 2.729614 4.584263 2.162367 38 H 6.867878 5.072473 4.649563 2.673110 3.408425 39 H 6.186137 5.882497 4.633886 2.675498 3.408149 40 H 3.779938 4.032004 2.685358 4.595206 2.151085 41 H 4.892654 7.141394 6.285172 9.786041 6.919144 42 H 7.643616 10.058198 9.636310 13.951344 10.629039 43 H 6.517487 8.776755 8.669512 13.641701 9.878476 44 H 3.392984 5.151521 5.020601 9.902084 6.142456 45 H 2.547955 3.918386 3.536906 8.147956 4.488104 46 H 2.767531 4.802920 4.192388 8.574535 5.087288 47 H 2.691523 4.483815 4.393684 9.426439 5.577418 48 H 3.436165 5.707984 5.404844 10.243099 6.527680 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044101 9.088132 9.048109 7.941213 6.728589 27 C 8.712926 9.623843 9.384617 8.164760 7.077446 28 C 10.096311 11.007790 10.744717 9.503118 8.439623 29 C 10.855138 11.866340 11.729835 10.542839 9.397985 30 C 10.334870 11.445726 11.471798 10.379193 9.145865 31 C 8.979931 10.114267 10.201102 9.160493 7.895951 32 H 7.857833 8.307038 8.049473 7.297324 6.790218 33 H 9.097088 10.058952 10.116472 9.211525 8.156647 34 H 5.123362 6.016244 5.864042 4.747890 3.558916 35 H 6.803955 8.074516 8.405415 7.547600 6.172036 36 H 2.933185 4.252978 5.274881 5.285305 4.288611 37 H 1.085256 2.133601 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266564 9.062857 8.692449 7.421058 6.435025 42 H 11.932656 12.932963 12.767777 11.560260 10.437061 43 H 11.063163 12.226252 12.335522 11.288828 10.022830 44 H 7.105385 8.265377 8.581986 7.805196 6.567972 45 H 5.426028 6.531238 6.837131 6.119664 4.926665 46 H 6.445125 7.430907 7.308495 6.148850 4.919227 47 H 6.777130 7.930993 8.083290 7.115137 5.804325 48 H 7.833741 8.935997 8.936175 7.821953 6.540031 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662982 5.659341 6.498413 7.268844 7.272448 33 H 3.142705 3.632309 4.046990 4.067662 3.625135 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054661 4.101399 36 H 7.302291 8.318354 9.605452 10.031005 9.213104 37 H 8.343060 9.152882 10.523000 11.167886 10.523248 38 H 10.065580 10.646666 12.032762 12.861857 12.395196 39 H 8.167408 8.206749 9.491422 10.623747 10.601612 40 H 5.910716 6.143561 7.483056 8.490369 8.330087 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979118 4.917232 4.973657 4.041813 45 H 3.462085 4.492249 5.717550 6.138234 5.431569 46 H 3.323465 3.655330 4.737611 5.442786 5.225400 47 H 4.009568 4.729383 5.642828 5.963887 5.409972 48 H 2.667218 3.192921 3.930891 4.239362 3.851912 31 32 33 34 35 31 C 0.000000 32 H 6.520191 0.000000 33 H 3.129220 4.160563 0.000000 34 H 4.437011 4.965038 4.924315 0.000000 35 H 2.829779 7.123276 4.806224 3.493010 0.000000 36 H 7.853219 8.691310 8.563109 5.244604 5.204531 37 H 9.145334 8.307538 9.275654 5.649968 6.815986 38 H 11.047893 9.056140 10.900399 7.038780 8.943679 39 H 9.459603 7.360653 9.483810 5.034942 8.086726 40 H 7.139304 6.438328 7.566494 2.776331 5.629818 41 H 3.369205 5.305072 4.174138 3.167979 4.521602 42 H 3.390748 8.057225 4.834882 6.932912 6.062098 43 H 2.135870 8.064432 4.148549 6.558733 4.572883 44 H 2.799368 5.152823 2.701387 3.637385 2.573019 45 H 4.103265 4.585097 3.798312 2.551288 3.016215 46 H 4.249011 7.400540 6.235319 2.668205 3.062461 47 H 4.431187 8.584758 6.843716 3.903112 2.516863 48 H 3.068431 7.892881 5.739111 3.761153 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315931 0.000000 38 H 4.714945 2.459012 0.000000 39 H 6.299201 4.958233 4.302894 0.000000 40 H 4.759177 4.298849 4.957967 2.474824 0.000000 41 H 8.218411 8.817432 10.107314 7.361381 5.456727 42 H 11.093870 12.251145 13.933740 11.599970 9.509218 43 H 9.721998 11.168141 13.144408 11.563642 9.248790 44 H 6.043253 7.113465 9.072580 8.321501 6.124861 45 H 4.824384 5.521404 7.348687 6.694378 4.615311 46 H 5.814197 6.882558 8.457419 6.374086 4.037214 47 H 5.374113 6.966545 8.862225 7.532028 5.144461 48 H 6.704062 8.114122 9.926236 8.087108 5.700904 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973437 4.521665 0.000000 45 H 4.568170 7.197294 6.080686 1.773292 0.000000 46 H 3.496247 6.398241 6.060291 4.768121 4.402129 47 H 4.898808 6.878391 5.989542 4.921026 4.819254 48 H 3.556969 5.136670 4.548887 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2731205329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000010 -0.000009 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 721. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000151 -0.000000817 -0.000000718 2 9 0.000000049 -0.000000068 -0.000000091 3 9 0.000000844 0.000001239 0.000000490 4 8 0.000000199 0.000000301 0.000000127 5 7 -0.000000397 0.000000287 0.000000475 6 7 -0.000000568 0.000000266 0.000000732 7 7 -0.000000709 0.000000645 0.000000943 8 7 -0.000000009 -0.000000352 -0.000000224 9 7 -0.000000289 -0.000000338 0.000000001 10 6 -0.000000696 0.000000418 0.000001074 11 6 -0.000000578 0.000000408 0.000000776 12 6 -0.000000342 -0.000000058 0.000000202 13 6 0.000000121 0.000000146 0.000000024 14 6 0.000000228 -0.000000189 -0.000000339 15 6 0.000000655 -0.000000038 -0.000000527 16 6 0.000000066 -0.000000394 -0.000000420 17 6 -0.000000096 -0.000000913 -0.000000663 18 6 -0.000000062 -0.000000613 -0.000000407 19 6 -0.000000251 -0.000000385 -0.000000052 20 6 -0.000000172 -0.000000519 -0.000000439 21 6 -0.000000426 -0.000000756 -0.000000509 22 6 -0.000000522 -0.000000694 -0.000000277 23 6 -0.000000246 -0.000000413 -0.000000229 24 6 -0.000000051 -0.000000130 -0.000000258 25 6 -0.000000047 -0.000000196 -0.000000171 26 6 0.000000287 0.000000355 0.000000107 27 6 0.000000464 0.000000701 0.000000297 28 6 0.000000634 0.000000911 0.000000378 29 6 0.000000594 0.000000822 0.000000283 30 6 0.000000368 0.000000487 0.000000163 31 6 0.000000231 0.000000256 0.000000079 32 1 -0.000000756 0.000000623 0.000001177 33 1 -0.000000416 0.000000395 0.000000753 34 1 0.000000127 0.000000138 0.000000028 35 1 0.000000148 -0.000000305 -0.000000397 36 1 -0.000000365 -0.000001139 -0.000000765 37 1 -0.000000569 -0.000001029 -0.000000491 38 1 -0.000000634 -0.000000928 -0.000000333 39 1 0.000000141 0.000000076 -0.000000016 40 1 0.000000207 -0.000000029 -0.000000132 41 1 0.000000510 0.000000793 0.000000314 42 1 0.000000716 0.000001000 0.000000360 43 1 0.000000341 0.000000389 0.000000091 44 1 -0.000000384 -0.000000160 0.000000171 45 1 -0.000000425 -0.000000214 0.000000113 46 1 0.000000726 0.000000127 -0.000000454 47 1 0.000000732 -0.000000235 -0.000000776 48 1 0.000000775 0.000000128 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001239 RMS 0.000000496 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 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 33 DE= 5.91D-12 DEPred=-2.62D-11 R=-2.26D-01 Trust test=-2.26D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00256 0.00304 0.00333 0.00757 Eigenvalues --- 0.00837 0.00963 0.01387 0.01548 0.01628 Eigenvalues --- 0.01794 0.01881 0.02009 0.02058 0.02067 Eigenvalues --- 0.02129 0.02139 0.02160 0.02174 0.02182 Eigenvalues --- 0.02189 0.02203 0.02207 0.02224 0.02229 Eigenvalues --- 0.02236 0.02251 0.02260 0.02263 0.02346 Eigenvalues --- 0.02379 0.02472 0.02529 0.03092 0.04422 Eigenvalues --- 0.04660 0.04845 0.05076 0.05294 0.05540 Eigenvalues --- 0.05612 0.05889 0.06277 0.06493 0.07185 Eigenvalues --- 0.07300 0.08289 0.08551 0.09642 0.12670 Eigenvalues --- 0.14487 0.15329 0.15790 0.15924 0.15944 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16016 0.16067 0.16137 0.16592 0.18455 Eigenvalues --- 0.19041 0.19590 0.20835 0.21640 0.21969 Eigenvalues --- 0.22092 0.22701 0.22987 0.23369 0.23613 Eigenvalues --- 0.23911 0.24333 0.24612 0.24856 0.24995 Eigenvalues --- 0.25021 0.25077 0.25094 0.25833 0.26748 Eigenvalues --- 0.27615 0.28895 0.29513 0.29795 0.31121 Eigenvalues --- 0.31343 0.33266 0.33730 0.34433 0.34525 Eigenvalues --- 0.34604 0.34678 0.34798 0.34893 0.35332 Eigenvalues --- 0.35415 0.35443 0.35459 0.35490 0.35503 Eigenvalues --- 0.35668 0.35853 0.35911 0.36061 0.36162 Eigenvalues --- 0.38509 0.39145 0.40975 0.41701 0.42343 Eigenvalues --- 0.42928 0.44342 0.45360 0.45757 0.46265 Eigenvalues --- 0.46346 0.46839 0.46949 0.47498 0.47707 Eigenvalues --- 0.47996 0.48473 0.49582 0.50429 0.52190 Eigenvalues --- 0.53298 0.53966 0.54178 0.55769 0.59117 Eigenvalues --- 0.62889 0.66273 1.26111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.04174719D-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= 2.16855555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 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0.00000 -3.14066 D85 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11517 -0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01658 -0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D96 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13423 D99 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D100 0.00437 0.00000 0.00000 -0.00000 -0.00000 0.00437 D101 -3.12671 0.00000 0.00000 -0.00000 -0.00000 -3.12671 D102 0.01139 0.00000 0.00000 -0.00000 -0.00000 0.01139 D103 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3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.377768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962245 7.976467 6.689526 2 9 0 -2.018758 10.803910 2.789788 3 9 0 2.369906 9.382499 -0.061235 4 8 0 1.086283 8.435729 4.455821 5 7 0 1.114144 11.200287 5.100156 6 7 0 2.096282 10.928770 5.985907 7 7 0 2.723657 12.599163 4.592851 8 7 0 -0.483925 7.381192 6.490535 9 7 0 3.759238 4.203517 11.984444 10 6 0 3.034974 11.792295 5.640005 11 6 0 1.507059 12.193476 4.279040 12 6 0 -0.113068 10.439066 5.103834 13 6 0 -0.055375 9.197373 4.170506 14 6 0 -1.348496 8.336350 4.371876 15 6 0 -1.354735 7.108744 3.451424 16 6 0 -1.468035 7.891195 5.803582 17 6 0 -2.180917 7.281045 8.049389 18 6 0 -0.860352 7.035511 7.770728 19 6 0 2.978625 4.687928 11.271727 20 6 0 0.126798 6.442306 8.683741 21 6 0 -0.106222 6.378220 10.065415 22 6 0 0.822700 5.802381 10.916478 23 6 0 2.016645 5.281932 10.396580 24 6 0 2.264902 5.349354 9.019023 25 6 0 1.326700 5.924563 8.176028 26 6 0 0.058439 9.651186 2.719121 27 6 0 1.176160 9.303344 1.958990 28 6 0 1.283465 9.733293 0.644819 29 6 0 0.309818 10.510781 0.036320 30 6 0 -0.809801 10.865618 0.782223 31 6 0 -0.914502 10.434887 2.094896 32 1 0 3.977105 11.845180 6.168728 33 1 0 0.882140 12.584853 3.488361 34 1 0 0.932564 8.015382 5.323116 35 1 0 -2.212058 8.964398 4.134909 36 1 0 -2.730994 7.073135 8.955797 37 1 0 -1.014112 6.798781 10.485706 38 1 0 0.635814 5.759943 11.984141 39 1 0 3.189412 4.948500 8.617304 40 1 0 1.514658 5.971119 7.109258 41 1 0 1.956943 8.699812 2.404505 42 1 0 0.428942 10.828493 -0.993374 43 1 0 -1.603651 11.471427 0.359212 44 1 0 -0.937729 11.093528 4.815579 45 1 0 -0.268809 10.114817 6.134379 46 1 0 -0.466685 6.498849 3.631511 47 1 0 -2.242570 6.497886 3.634923 48 1 0 -1.359691 7.414530 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908417 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646605 4.245612 4.790392 0.000000 5 N 5.434709 3.912799 5.614379 2.838789 0.000000 6 N 5.899142 5.211941 6.247700 3.094595 1.350138 7 N 7.621998 5.381865 5.668561 4.475931 2.191973 8 N 2.556565 5.269368 7.421272 2.778068 4.367203 9 N 9.351451 12.707955 13.185237 9.040822 10.165860 10 C 7.185310 5.885647 6.225236 4.057860 2.081225 11 C 6.600628 4.071873 5.242526 3.785362 1.347234 12 C 4.086150 3.019864 5.827472 2.423163 1.444133 13 C 4.035588 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846703 15 C 3.717840 3.812209 5.601937 2.954365 5.055137 16 C 1.739205 4.227311 7.165882 2.938965 4.255884 17 C 1.715609 6.332478 9.534586 4.992156 5.908964 18 C 2.544082 6.352361 8.791050 4.091284 5.326907 19 C 8.191764 11.589752 12.281920 8.005220 9.163809 20 C 3.984060 7.639743 9.494781 4.771756 6.037823 21 C 4.701903 8.728074 10.849237 6.092861 7.028187 22 C 6.076149 9.956519 11.649948 6.981697 7.940524 23 C 6.766988 10.229370 11.238565 6.790039 7.993343 24 C 6.296932 9.322301 9.936216 5.633620 7.135487 25 C 4.981471 8.000731 8.994337 4.494852 6.110599 26 C 5.262446 2.376660 3.625666 2.355828 3.030438 27 C 6.423782 3.626213 2.347894 2.644806 3.670036 28 C 7.592824 4.080660 1.342358 4.030668 4.693694 29 C 7.835451 3.617979 2.350851 4.943756 5.173470 30 C 6.919280 2.344291 3.608545 4.795290 4.738999 31 C 5.598902 1.355888 4.067402 3.684256 3.705784 32 H 7.961956 6.960736 6.889145 4.786988 3.123184 33 H 6.801763 3.474906 5.006810 4.265311 2.137459 34 H 4.127727 4.785806 5.738136 0.975973 3.197859 35 H 2.839869 2.287033 6.227105 3.355820 4.122442 36 H 2.450607 7.241936 10.614105 6.056241 6.832601 37 H 4.426415 8.733701 11.373880 6.591720 7.273711 38 H 6.774360 10.817785 12.697286 8.002397 8.787229 39 H 7.122346 9.765798 9.780030 5.822531 7.467390 40 H 4.923440 7.382325 7.986548 3.646716 5.616147 41 H 6.563768 4.514629 2.591616 2.244034 3.772164 42 H 8.869112 4.506013 2.593669 5.987582 6.143195 43 H 7.357541 2.554524 4.508830 5.764843 5.471424 44 H 4.162501 2.314375 6.136073 3.360052 2.074263 45 H 3.483580 3.837116 6.773828 2.733710 2.039711 46 H 4.214574 4.653061 5.477049 2.615855 5.172954 47 H 3.469112 4.393880 6.577045 3.938321 5.960454 48 H 4.611259 3.474530 4.883863 3.352956 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415589 6.412255 0.000000 9 N 9.163890 11.233652 7.634467 0.000000 10 C 1.321539 1.358118 5.706477 9.917964 0.000000 11 C 2.204555 1.320292 5.657986 11.326297 2.085112 12 C 2.428805 3.601962 3.378027 10.060795 3.468266 13 C 3.305003 4.412887 2.977365 10.027337 4.294566 14 C 4.603503 5.899393 2.479622 10.055866 5.724204 15 C 5.738095 6.934035 3.173127 10.363662 6.781967 16 C 4.686626 6.418810 1.304024 8.895302 5.960069 17 C 5.988179 8.017785 2.306477 7.761525 7.304931 18 C 5.204300 7.341542 1.378436 6.864124 6.506960 19 C 8.225967 10.356642 6.488661 1.162745 9.065953 20 C 5.593347 7.834919 2.462649 5.394575 6.807657 21 C 6.496223 8.755416 3.732075 4.832575 7.665740 22 C 7.225815 9.476189 4.877385 3.510010 8.283381 23 C 7.165693 9.366163 5.090868 2.592474 8.126920 24 C 6.352804 8.506539 4.251784 3.512791 7.315892 25 C 5.516427 7.703306 2.870717 4.835625 6.616637 26 C 4.056713 4.393725 4.435154 11.367463 4.687821 27 C 4.438997 4.493817 5.194752 11.540808 4.816631 28 C 5.533268 5.086680 6.544344 12.856708 5.679713 29 C 6.226055 5.563266 7.216733 13.944093 6.361606 30 C 5.960506 5.478265 6.695688 13.811207 6.264109 31 C 4.944564 4.915290 5.369552 12.588764 5.478021 32 H 2.100172 2.150119 6.319140 9.605468 1.081645 33 H 3.233340 2.147390 6.160947 12.276314 3.145220 34 H 3.206457 4.975174 1.942036 8.178856 4.334238 35 H 5.083971 6.146749 3.322944 10.951601 6.147655 36 H 6.854836 8.906487 3.349886 7.715602 8.155449 37 H 6.854163 9.074200 4.072063 5.636176 8.050534 38 H 8.051618 10.284221 5.836264 3.489734 9.077076 39 H 6.624411 8.657124 4.892295 3.495329 7.464965 40 H 5.116494 7.192007 2.522986 5.650662 6.193235 41 H 4.220677 4.536700 4.938850 10.734997 4.603701 42 H 7.176381 6.293401 8.290120 14.946736 7.191802 43 H 6.756011 6.158010 7.454994 14.721722 7.036091 44 H 3.256078 3.965135 4.097909 10.996653 4.117077 45 H 2.505638 4.183675 2.765109 9.240773 3.738090 46 H 5.633488 6.950992 2.992130 9.638384 6.657044 47 H 6.632157 7.925063 3.468081 10.535669 7.739741 48 H 6.093883 6.953587 4.181054 11.328295 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380771 1.554423 0.000000 14 C 4.800025 2.546264 1.566548 0.000000 15 C 5.893158 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969382 2.523618 1.504073 2.481474 17 C 7.207543 4.788046 4.820371 3.915443 4.674777 18 C 6.663416 4.388045 4.275890 3.671874 4.348122 19 C 10.363225 8.982040 8.942460 8.924287 9.262586 20 C 7.374447 5.370973 5.290829 4.935187 5.478705 21 C 8.360743 6.411537 6.534537 6.147675 6.770327 22 C 9.239590 7.494087 7.602969 7.346217 7.885102 23 C 9.244102 7.690570 7.641201 7.546569 7.933387 24 C 8.359652 6.847526 6.610527 6.601118 6.869890 25 C 7.383652 5.647304 5.354029 5.238794 5.560059 26 C 3.315884 2.517345 1.524932 2.537688 2.999557 27 C 3.720885 3.583575 2.533517 3.623670 3.667296 28 C 4.394320 4.725593 3.809221 4.771753 4.661050 29 C 4.718635 5.085634 4.353148 5.125934 5.099758 30 C 4.399861 4.398147 3.851319 4.424138 4.640656 31 C 3.705007 3.113844 2.564702 3.126795 3.619006 32 H 3.129434 4.454286 5.221558 6.625903 7.631912 33 H 1.081144 2.864366 3.580401 4.879151 5.915467 34 H 4.344722 2.648712 1.923964 2.492210 3.091433 35 H 4.927429 2.742121 2.169523 1.093772 2.155367 36 H 8.127180 5.746360 5.879655 4.951701 5.673930 37 H 8.601264 6.559581 6.823062 6.313069 7.049342 38 H 10.075614 8.354259 8.564261 8.277798 8.865033 39 H 8.610489 7.307336 6.953818 7.077697 7.211258 40 H 6.835783 5.160791 4.637886 4.613592 4.786163 41 H 3.990234 3.820514 2.723188 3.863753 3.820308 42 H 5.551924 6.133626 5.436981 6.177052 6.064179 43 H 5.055979 5.079277 4.700473 5.098558 5.353199 44 H 2.733999 1.091549 2.188624 2.822700 4.232413 45 H 3.304060 1.091520 2.178085 2.726736 4.173004 46 H 6.061661 4.221148 2.782395 2.168442 1.092262 47 H 6.849405 4.714380 3.515381 2.173112 1.093193 48 H 5.880347 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723013 3.030481 2.503264 3.718677 1.402651 22 C 5.979324 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943372 3.764117 2.453886 2.424551 25 C 4.160130 3.762906 2.486296 3.720413 1.401997 26 C 3.865436 6.248523 5.762349 10.310601 6.773350 27 C 4.875123 7.242418 6.562526 10.548839 7.383019 28 C 6.130001 8.534817 7.915336 11.885303 8.763146 29 C 6.579081 8.991341 8.559665 12.933001 9.558445 30 C 5.873202 8.218322 7.969408 12.749341 9.103674 31 C 4.531128 6.856130 6.616174 11.506442 7.774181 32 H 6.739204 7.892366 7.007161 8.846684 7.095153 33 H 5.737072 7.636470 7.222890 11.284390 8.080433 34 H 2.451356 4.203044 3.188337 7.116480 3.797055 35 H 2.118916 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080458 2.214748 6.607003 2.939207 37 H 4.829254 2.744022 2.729613 4.584264 2.162366 38 H 6.867876 5.072475 4.649563 2.673110 3.408425 39 H 6.186138 5.882494 4.633886 2.675498 3.408149 40 H 3.779939 4.032000 2.685357 4.595206 2.151085 41 H 4.892654 7.141393 6.285173 9.786045 6.919145 42 H 7.643615 10.058196 9.636310 13.951348 10.629039 43 H 6.517486 8.776751 8.669511 13.641704 9.878476 44 H 3.392980 5.151511 5.020597 9.902090 6.142456 45 H 2.547953 3.918378 3.536903 8.147963 4.488105 46 H 2.767530 4.802923 4.192386 8.574526 5.087282 47 H 2.691523 4.483821 4.393683 9.426431 5.577415 48 H 3.436165 5.707987 5.404843 10.243092 6.527676 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044095 9.088127 9.048112 7.941222 6.728598 27 C 8.712920 9.623839 9.384620 8.164770 7.077456 28 C 10.096305 11.007786 10.744720 9.503128 8.439632 29 C 10.855132 11.866335 11.729838 10.542848 9.397994 30 C 10.334864 11.445722 11.471800 10.379202 9.145873 31 C 8.979925 10.114262 10.201104 9.160502 7.895959 32 H 7.857823 8.307034 8.049494 7.297368 6.790257 33 H 9.097076 10.058945 10.116483 9.211552 8.156673 34 H 5.123356 6.016240 5.864044 4.747901 3.558928 35 H 6.803953 8.074515 8.405416 7.547602 6.172038 36 H 2.933187 4.252979 5.274878 5.285300 4.288606 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266558 9.062853 8.692452 7.421069 6.435036 42 H 11.932650 12.932959 12.767779 11.560269 10.437070 43 H 11.063157 12.226248 12.335524 11.288836 10.022838 44 H 7.105372 8.265369 8.581990 7.805212 6.567987 45 H 5.426015 6.531230 6.837136 6.119682 4.926683 46 H 6.445123 7.430903 7.308486 6.148836 4.919214 47 H 6.777133 7.930993 8.083283 7.115122 5.804311 48 H 7.833739 8.935994 8.936168 7.821943 6.540022 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662980 5.659339 6.498409 7.268840 7.272444 33 H 3.142708 3.632316 4.046997 4.067667 3.625137 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762479 4.040981 4.999061 5.054660 4.101397 36 H 7.302289 8.318353 9.605451 10.031003 9.213100 37 H 8.343047 9.152869 10.522988 11.167873 10.523235 38 H 10.065572 10.646658 12.032754 12.861849 12.395187 39 H 8.167424 8.206766 9.491438 10.623762 10.601626 40 H 5.910734 6.143580 7.483073 8.490384 8.330102 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979119 4.917233 4.973659 4.041815 45 H 3.462085 4.492248 5.717550 6.138234 5.431569 46 H 3.323468 3.655333 4.737614 5.442789 5.225403 47 H 4.009568 4.729383 5.642828 5.963887 5.409972 48 H 2.667218 3.192920 3.930890 4.239362 3.851914 31 32 33 34 35 31 C 0.000000 32 H 6.520188 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965042 4.924321 0.000000 35 H 2.829778 7.123277 4.806224 3.493010 0.000000 36 H 7.853215 8.691304 8.563097 5.244603 5.204531 37 H 9.145321 8.307508 9.275626 5.649956 6.815981 38 H 11.047884 9.056123 10.900383 7.038772 8.943677 39 H 9.459618 7.360718 9.483852 5.034958 8.086730 40 H 7.139319 6.438388 7.566535 2.776355 5.629821 41 H 3.369205 5.305070 4.174145 3.167979 4.521602 42 H 3.390748 8.057221 4.834887 6.932912 6.062096 43 H 2.135870 8.064429 4.148548 6.558733 4.572881 44 H 2.799369 5.152823 2.701385 3.637386 2.573019 45 H 4.103266 4.585097 3.798312 2.551289 3.016217 46 H 4.249014 7.400540 6.235324 2.668201 3.062461 47 H 4.431188 8.584758 6.843717 3.903110 2.516862 48 H 3.068433 7.892879 5.739114 3.761149 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315939 0.000000 38 H 4.714948 2.459013 0.000000 39 H 6.299196 4.958234 4.302894 0.000000 40 H 4.759171 4.298849 4.957968 2.474824 0.000000 41 H 8.218411 8.817420 10.107306 7.361399 5.456747 42 H 11.093868 12.251133 13.933732 11.599985 9.509233 43 H 9.721994 11.168127 13.144399 11.563656 9.248804 44 H 6.043242 7.113440 9.072566 8.321526 6.124888 45 H 4.824375 5.521379 7.348672 6.694404 4.615342 46 H 5.814200 6.882559 8.457417 6.374070 4.037195 47 H 5.374121 6.966554 8.862229 7.532009 5.144439 48 H 6.704066 8.114122 9.926235 8.087096 5.700892 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973439 4.521667 0.000000 45 H 4.568170 7.197295 6.080687 1.773292 0.000000 46 H 3.496249 6.398244 6.060294 4.768121 4.402128 47 H 4.898808 6.878391 5.989542 4.921025 4.819254 48 H 3.556967 5.136671 4.548890 4.420032 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301960 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2729728321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000005 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2794 366. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000117 -0.000000843 -0.000000645 2 9 0.000000019 -0.000000056 -0.000000066 3 9 0.000000790 0.000001252 0.000000524 4 8 0.000000213 0.000000375 -0.000000001 5 7 -0.000000437 0.000000137 0.000000702 6 7 -0.000000669 0.000000294 0.000000566 7 7 -0.000000589 0.000000682 0.000001059 8 7 0.000000034 -0.000000309 -0.000000289 9 7 -0.000000378 -0.000000280 -0.000000070 10 6 -0.000000701 0.000000479 0.000001010 11 6 -0.000000498 0.000000338 0.000000736 12 6 -0.000000268 0.000000097 0.000000237 13 6 0.000000138 0.000000019 0.000000040 14 6 0.000000258 -0.000000188 -0.000000389 15 6 0.000000627 -0.000000022 -0.000000509 16 6 0.000000054 -0.000000447 -0.000000364 17 6 -0.000000218 -0.000000928 -0.000000629 18 6 -0.000000105 -0.000000554 -0.000000516 19 6 -0.000000127 -0.000000455 0.000000037 20 6 -0.000000194 -0.000000519 -0.000000384 21 6 -0.000000397 -0.000000820 -0.000000384 22 6 -0.000000601 -0.000000675 -0.000000310 23 6 -0.000000279 -0.000000397 -0.000000219 24 6 0.000000021 -0.000000152 -0.000000195 25 6 -0.000000035 -0.000000153 -0.000000240 26 6 0.000000271 0.000000362 0.000000132 27 6 0.000000485 0.000000696 0.000000269 28 6 0.000000679 0.000000922 0.000000277 29 6 0.000000602 0.000000801 0.000000326 30 6 0.000000377 0.000000492 0.000000161 31 6 0.000000224 0.000000272 0.000000016 32 1 -0.000000787 0.000000622 0.000001157 33 1 -0.000000463 0.000000413 0.000000688 34 1 0.000000094 0.000000094 0.000000132 35 1 0.000000153 -0.000000277 -0.000000391 36 1 -0.000000380 -0.000001122 -0.000000797 37 1 -0.000000566 -0.000001068 -0.000000499 38 1 -0.000000634 -0.000000958 -0.000000354 39 1 0.000000178 0.000000098 -0.000000025 40 1 0.000000243 -0.000000013 -0.000000165 41 1 0.000000517 0.000000772 0.000000338 42 1 0.000000719 0.000000997 0.000000369 43 1 0.000000349 0.000000390 0.000000092 44 1 -0.000000413 -0.000000164 0.000000173 45 1 -0.000000441 -0.000000232 0.000000110 46 1 0.000000745 0.000000124 -0.000000447 47 1 0.000000736 -0.000000237 -0.000000779 48 1 0.000000771 0.000000138 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001252 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000041 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 34 DE= 3.18D-12 DEPred=-2.38D-12 R=-1.34D+00 Trust test=-1.34D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00176 0.00246 0.00304 0.00325 0.00763 Eigenvalues --- 0.00857 0.00975 0.01359 0.01585 0.01657 Eigenvalues --- 0.01794 0.01880 0.02015 0.02058 0.02067 Eigenvalues --- 0.02129 0.02139 0.02164 0.02174 0.02181 Eigenvalues --- 0.02192 0.02204 0.02207 0.02225 0.02231 Eigenvalues --- 0.02234 0.02251 0.02259 0.02265 0.02346 Eigenvalues --- 0.02383 0.02466 0.02522 0.03100 0.04397 Eigenvalues --- 0.04645 0.04785 0.05178 0.05331 0.05552 Eigenvalues --- 0.05619 0.05938 0.06405 0.06500 0.07221 Eigenvalues --- 0.07329 0.08291 0.08604 0.09625 0.12730 Eigenvalues --- 0.14769 0.15530 0.15817 0.15914 0.15931 Eigenvalues --- 0.15998 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16014 0.16070 0.16146 0.16602 0.18494 Eigenvalues --- 0.19054 0.19725 0.20832 0.21622 0.21935 Eigenvalues --- 0.22163 0.22832 0.22972 0.23437 0.23630 Eigenvalues --- 0.23921 0.24500 0.24746 0.24914 0.24987 Eigenvalues --- 0.25032 0.25087 0.25116 0.25832 0.26663 Eigenvalues --- 0.27710 0.28927 0.29549 0.29957 0.31205 Eigenvalues --- 0.31461 0.33279 0.33708 0.34441 0.34526 Eigenvalues --- 0.34608 0.34683 0.34796 0.34941 0.35330 Eigenvalues --- 0.35415 0.35437 0.35460 0.35488 0.35501 Eigenvalues --- 0.35676 0.35860 0.35936 0.36084 0.36137 Eigenvalues --- 0.38349 0.39254 0.41179 0.41759 0.42368 Eigenvalues --- 0.42927 0.44378 0.45383 0.45622 0.46172 Eigenvalues --- 0.46588 0.46848 0.46996 0.47529 0.47718 Eigenvalues --- 0.48003 0.48497 0.49681 0.50464 0.52232 Eigenvalues --- 0.53342 0.54181 0.55234 0.55931 0.59158 Eigenvalues --- 0.63020 0.66531 1.26131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.07982054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76497917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54591 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00001 0.00001 2.93744 R19 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88171 R23 2.89954 -0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 -0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10655 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90212 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91228 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 -0.00000 0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.88959 -0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 -0.00000 0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A38 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 -0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 -0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 0.00000 0.00000 0.00001 0.00001 2.24731 A45 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A47 2.20513 -0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11624 -0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09317 0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 -0.00000 0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A57 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A58 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A59 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A66 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A67 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A68 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08552 -0.00000 0.00000 -0.00000 -0.00000 2.08552 A71 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A72 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A75 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A76 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A79 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A80 2.08047 0.00000 0.00000 0.00000 0.00000 2.08048 A81 2.08406 -0.00000 0.00000 -0.00000 -0.00000 2.08406 A82 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A83 2.14752 -0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14355 -0.00000 0.00000 0.00000 0.00000 3.14355 D1 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D2 3.11722 -0.00000 0.00000 -0.00001 -0.00001 3.11721 D3 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D4 -3.10997 0.00000 0.00000 -0.00001 -0.00001 -3.10998 D5 1.23881 0.00000 0.00000 -0.00000 -0.00000 1.23881 D6 -0.86812 -0.00000 0.00000 -0.00000 -0.00000 -0.86813 D7 -2.96494 0.00000 0.00000 -0.00000 -0.00000 -2.96494 D8 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D9 3.11199 -0.00000 0.00000 0.00001 0.00001 3.11200 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13732 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D12 -3.10966 -0.00000 0.00000 -0.00001 -0.00001 -3.10967 D13 0.04041 0.00000 0.00000 -0.00001 -0.00001 0.04040 D14 -1.58114 -0.00000 0.00000 -0.00002 -0.00002 -1.58117 D15 2.55533 0.00000 0.00000 -0.00003 -0.00003 2.55530 D16 0.51490 -0.00000 0.00000 -0.00003 -0.00003 0.51486 D17 1.52086 -0.00000 0.00000 -0.00002 -0.00002 1.52085 D18 -0.62585 -0.00000 0.00000 -0.00002 -0.00002 -0.62587 D19 -2.66628 -0.00000 0.00000 -0.00002 -0.00002 -2.66631 D20 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D21 3.13352 -0.00000 0.00000 0.00000 0.00000 3.13352 D22 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00188 D23 -3.13579 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00357 0.00000 0.00000 -0.00000 -0.00000 0.00357 D25 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D26 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D27 -3.12410 0.00000 0.00000 0.00001 0.00001 -3.12409 D28 0.01320 0.00000 0.00000 -0.00000 -0.00000 0.01320 D29 3.13934 0.00000 0.00000 0.00000 0.00000 3.13935 D30 0.90067 -0.00000 0.00000 -0.00001 -0.00001 0.90066 D31 3.01797 -0.00000 0.00000 -0.00001 -0.00001 3.01796 D32 -1.15157 -0.00000 0.00000 -0.00001 -0.00001 -1.15158 D33 3.03364 -0.00000 0.00000 -0.00001 -0.00001 3.03363 D34 -1.13224 -0.00000 0.00000 -0.00000 -0.00000 -1.13225 D35 0.98140 -0.00000 0.00000 -0.00001 -0.00001 0.98140 D36 -1.16204 -0.00000 0.00000 -0.00001 -0.00001 -1.16205 D37 0.95526 0.00000 0.00000 -0.00000 -0.00000 0.95526 D38 3.06890 0.00000 0.00000 -0.00001 -0.00001 3.06890 D39 -1.04697 0.00000 0.00000 -0.00001 -0.00001 -1.04698 D40 1.08287 -0.00000 0.00000 -0.00001 -0.00001 1.08286 D41 -3.13668 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D42 3.12242 -0.00000 0.00000 -0.00001 -0.00001 3.12241 D43 -1.03093 -0.00000 0.00000 -0.00001 -0.00001 -1.03094 D44 1.03271 0.00000 0.00000 -0.00001 -0.00001 1.03271 D45 1.01590 -0.00000 0.00000 -0.00001 -0.00001 1.01589 D46 -3.13745 -0.00000 0.00000 -0.00001 -0.00001 -3.13746 D47 -1.07381 0.00000 0.00000 -0.00000 -0.00000 -1.07382 D48 -0.01765 0.00000 0.00000 0.00001 0.00001 -0.01765 D49 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D50 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06558 D51 -1.05963 -0.00000 0.00000 0.00000 0.00000 -1.05963 D52 -2.11445 0.00000 0.00000 0.00000 0.00000 -2.11444 D53 1.04353 0.00000 0.00000 -0.00000 -0.00000 1.04353 D54 1.00394 0.00000 0.00000 -0.00000 -0.00000 1.00394 D55 3.10010 0.00000 0.00000 -0.00000 -0.00000 3.10009 D56 -1.09069 0.00000 0.00000 -0.00000 -0.00000 -1.09069 D57 -1.13614 -0.00000 0.00000 -0.00000 -0.00000 -1.13615 D58 0.96001 -0.00000 0.00000 -0.00001 -0.00001 0.96000 D59 3.05241 -0.00000 0.00000 -0.00001 -0.00001 3.05241 D60 3.08242 0.00000 0.00000 -0.00000 -0.00000 3.08241 D61 -1.10462 0.00000 0.00000 -0.00000 -0.00000 -1.10462 D62 0.98779 0.00000 0.00000 -0.00000 -0.00000 0.98778 D63 2.35782 0.00000 0.00000 0.00004 0.00004 2.35787 D64 -0.81094 0.00000 0.00000 0.00003 0.00003 -0.81090 D65 -1.77552 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D102 0.01139 0.00000 0.00000 0.00000 0.00000 0.01139 D103 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 0.00000 0.00000 3.13751 D105 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01280 D106 3.12641 0.00000 0.00000 -0.00000 -0.00000 3.12641 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D109 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00384 D112 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D115 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D116 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D118 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.644961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962263 7.976434 6.689520 2 9 0 -2.018750 10.803936 2.789801 3 9 0 2.369870 9.382457 -0.061258 4 8 0 1.086271 8.435717 4.455813 5 7 0 1.114179 11.200267 5.100152 6 7 0 2.096299 10.928748 5.985922 7 7 0 2.723724 12.599106 4.592847 8 7 0 -0.483930 7.381212 6.490543 9 7 0 3.759263 4.203584 11.984456 10 6 0 3.035009 11.792251 5.640020 11 6 0 1.507124 12.193435 4.279024 12 6 0 -0.113048 10.439071 5.103832 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348509 8.336369 4.371884 15 6 0 -1.354775 7.108768 3.451424 16 6 0 -1.468046 7.891203 5.803588 17 6 0 -2.180935 7.281006 8.049379 18 6 0 -0.860362 7.035505 7.770727 19 6 0 2.978645 4.687981 11.271735 20 6 0 0.126793 6.442311 8.683742 21 6 0 -0.106278 6.378120 10.065404 22 6 0 0.822651 5.802296 10.916468 23 6 0 2.016657 5.281967 10.396585 24 6 0 2.264964 5.349493 9.019043 25 6 0 1.326753 5.924686 8.176046 26 6 0 0.058430 9.651183 2.719118 27 6 0 1.176139 9.303323 1.958978 28 6 0 1.283441 9.733269 0.644806 29 6 0 0.309800 10.510771 0.036315 30 6 0 -0.809808 10.865625 0.782227 31 6 0 -0.914505 10.434896 2.094900 32 1 0 3.977134 11.845127 6.168757 33 1 0 0.882225 12.584807 3.488328 34 1 0 0.932555 8.015377 5.323111 35 1 0 -2.212064 8.964431 4.134927 36 1 0 -2.731020 7.073080 8.955780 37 1 0 -1.014217 6.798582 10.485686 38 1 0 0.635723 5.759775 11.984120 39 1 0 3.189520 4.948733 8.617335 40 1 0 1.514752 5.971319 7.109287 41 1 0 1.956917 8.699778 2.404488 42 1 0 0.428920 10.828482 -0.993380 43 1 0 -1.603652 11.471446 0.359220 44 1 0 -0.937700 11.093547 4.815581 45 1 0 -0.268791 10.114823 6.134377 46 1 0 -0.466731 6.498860 3.631498 47 1 0 -2.242616 6.497921 3.634929 48 1 0 -1.359740 7.414561 2.402366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908441 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646614 4.245611 4.790394 0.000000 5 N 5.434756 3.912805 5.614387 2.838782 0.000000 6 N 5.899174 5.211947 6.247739 3.094607 1.350137 7 N 7.622046 5.381883 5.668574 4.475918 2.191973 8 N 2.556564 5.269364 7.421270 2.778063 4.367186 9 N 9.351452 12.707940 13.185232 9.040812 10.165809 10 C 7.185346 5.885660 6.225278 4.057863 2.081224 11 C 6.600683 4.071889 5.242515 3.785343 1.347235 12 C 4.086198 3.019862 5.827475 2.423163 1.444133 13 C 4.035605 2.888289 4.880973 1.401743 2.498738 14 C 2.846961 3.006842 5.879914 2.438251 3.846702 15 C 3.717812 3.812200 5.601926 2.954370 5.055136 16 C 1.739203 4.227315 7.165880 2.938967 4.255891 17 C 1.715608 6.332495 9.534587 4.992165 5.909003 18 C 2.544081 6.352366 8.791050 4.091287 5.326915 19 C 8.191765 11.589739 12.281915 8.005210 9.163762 20 C 3.984059 7.639742 9.494781 4.771755 6.037813 21 C 4.701900 8.728104 10.849268 6.092896 7.028253 22 C 6.076146 9.956539 11.649974 6.981723 7.940567 23 C 6.766989 10.229360 11.238561 6.790031 7.993305 24 C 6.296936 9.322264 9.936180 5.633574 7.135374 25 C 4.981475 8.000694 8.994301 4.494801 6.110488 26 C 5.262458 2.376660 3.625666 2.355828 3.030444 27 C 6.423787 3.626213 2.347894 2.644807 3.670042 28 C 7.592828 4.080661 1.342357 4.030670 4.693703 29 C 7.835458 3.617979 2.350851 4.943756 5.173478 30 C 6.919292 2.344291 3.608546 4.795290 4.739008 31 C 5.598918 1.355889 4.067402 3.684255 3.705792 32 H 7.961986 6.960750 6.889203 4.786997 3.123182 33 H 6.801825 3.474924 5.006764 4.265280 2.137460 34 H 4.127735 4.785804 5.738137 0.975972 3.197846 35 H 2.839873 2.287032 6.227104 3.355819 4.122440 36 H 2.450603 7.241954 10.614107 6.056252 6.832649 37 H 4.426409 8.733761 11.373938 6.591785 7.273848 38 H 6.774355 10.817823 12.697331 8.002441 8.787314 39 H 7.122351 9.765737 9.779964 5.822454 7.467214 40 H 4.923450 7.382261 7.986476 3.646611 5.615957 41 H 6.563769 4.514628 2.591617 2.244034 3.772169 42 H 8.869118 4.506012 2.593670 5.987583 6.143203 43 H 7.357555 2.554525 4.508830 5.764843 5.471433 44 H 4.162559 2.314374 6.136074 3.360053 2.074266 45 H 3.483631 3.837111 6.773830 2.733709 2.039710 46 H 4.214547 4.653051 5.477032 2.615861 5.172953 47 H 3.469065 4.393873 6.577034 3.938324 5.960453 48 H 4.611233 3.474516 4.883855 3.352965 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415567 6.412232 0.000000 9 N 9.163825 11.233567 7.634467 0.000000 10 C 1.321539 1.358118 5.706452 9.917877 0.000000 11 C 2.204555 1.320291 5.657968 11.326232 2.085112 12 C 2.428802 3.601963 3.378020 10.060769 3.468265 13 C 3.305013 4.412887 2.977360 10.027324 4.294574 14 C 4.603504 5.899393 2.479624 10.055868 5.724205 15 C 5.738104 6.934033 3.173144 10.363692 6.781974 16 C 4.686627 6.418814 1.304025 8.895303 5.960070 17 C 5.988205 8.017823 2.306478 7.761527 7.304959 18 C 5.204297 7.341543 1.378436 6.864125 6.506955 19 C 8.225906 10.356565 6.488660 1.162745 9.065873 20 C 5.593326 7.834897 2.462649 5.394576 6.807630 21 C 6.496286 8.755482 3.732083 4.832573 7.665803 22 C 7.225854 9.476228 4.877391 3.510009 8.283417 23 C 7.165642 9.366101 5.090867 2.592473 8.126854 24 C 6.352665 8.506384 4.251778 3.512792 7.315730 25 C 5.516292 7.703164 2.870708 4.835626 6.616486 26 C 4.056734 4.393734 4.435151 11.367452 4.687842 27 C 4.439029 4.493826 5.194749 11.540800 4.816662 28 C 5.533302 5.086695 6.544342 12.856701 5.679751 29 C 6.226083 5.563286 7.216731 13.944084 6.361640 30 C 5.960528 5.478287 6.695685 13.811196 6.264137 31 C 4.944581 4.915308 5.369549 12.588752 5.478043 32 H 2.100172 2.150119 6.319112 9.605364 1.081645 33 H 3.233340 2.147391 6.160931 12.276255 3.145220 34 H 3.206454 4.975153 1.942033 8.178848 4.334228 35 H 5.083966 6.146752 3.322943 10.951598 6.147654 36 H 6.854869 8.906536 3.349888 7.715612 8.155485 37 H 6.854302 9.074351 4.072079 5.636172 8.050680 38 H 8.051704 10.284314 5.836272 3.489732 9.077167 39 H 6.624201 8.656886 4.892283 3.495334 7.464718 40 H 5.116272 7.191776 2.522969 5.650662 6.192994 41 H 4.220712 4.536702 4.938846 10.734990 4.603732 42 H 7.176410 6.293422 8.290119 14.946728 7.191839 43 H 6.756029 6.158035 7.454992 14.721711 7.036117 44 H 3.256072 3.965141 4.097906 10.996627 4.117075 45 H 2.505626 4.183674 2.765098 9.240746 3.738081 46 H 5.633501 6.950985 2.992153 9.638424 6.657052 47 H 6.632162 7.925061 3.468099 10.535707 7.739745 48 H 6.093897 6.953588 4.181070 11.328328 6.997171 11 12 13 14 15 11 C 0.000000 12 C 2.526473 0.000000 13 C 3.380766 1.554425 0.000000 14 C 4.800024 2.546265 1.566547 0.000000 15 C 5.893151 3.919599 2.562768 1.534369 0.000000 16 C 5.448407 2.969395 2.523622 1.504073 2.481473 17 C 7.207588 4.788087 4.820386 3.915443 4.674762 18 C 6.663425 4.388059 4.275894 3.671875 4.348125 19 C 10.363167 8.982017 8.942448 8.924289 9.262613 20 C 7.374435 5.370974 5.290828 4.935188 5.478719 21 C 8.360811 6.411596 6.534571 6.147686 6.770327 22 C 9.239634 7.494128 7.602993 7.346226 7.885109 23 C 9.244056 7.690552 7.641191 7.546571 7.933412 24 C 8.359525 6.847453 6.610483 6.601113 6.869931 25 C 7.383531 5.647229 5.353982 5.238787 5.560099 26 C 3.315881 2.517346 1.524933 2.537686 2.999549 27 C 3.720875 3.583578 2.533518 3.623668 3.667287 28 C 4.394314 4.725596 3.809223 4.771751 4.661040 29 C 4.718635 5.085634 4.353148 5.125932 5.099746 30 C 4.399869 4.398147 3.851319 4.424136 4.640644 31 C 3.705016 3.113844 2.564703 3.126793 3.618994 32 H 3.129434 4.454284 5.221567 6.625904 7.631923 33 H 1.081143 2.864369 3.580387 4.879147 5.915448 34 H 4.344701 2.648709 1.923961 2.492212 3.091445 35 H 4.927433 2.742117 2.169521 1.093772 2.155366 36 H 8.127235 5.746405 5.879671 4.951700 5.673910 37 H 8.601411 6.559696 6.823128 6.313090 7.049329 38 H 10.075705 8.354330 8.564303 8.277811 8.865031 39 H 8.610291 7.307220 6.953747 7.077685 7.211311 40 H 6.835582 5.160657 4.637798 4.613578 4.786224 41 H 3.990218 3.820517 2.723187 3.863749 3.820300 42 H 5.551924 6.133626 5.436982 6.177050 6.064167 43 H 5.055992 5.079276 4.700474 5.098557 5.353188 44 H 2.734011 1.091549 2.188628 2.822705 4.232416 45 H 3.304065 1.091520 2.178084 2.726732 4.173004 46 H 6.061648 4.221151 2.782393 2.168442 1.092262 47 H 6.849401 4.714381 3.515379 2.173113 1.093192 48 H 5.880340 4.242619 2.829504 2.174594 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723019 3.030473 2.503266 3.718676 1.402652 22 C 5.979329 4.407756 3.774788 2.452799 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543898 4.943381 3.764119 2.453887 2.424552 25 C 4.160126 3.762915 2.486297 3.720413 1.401997 26 C 3.865438 6.248534 5.762352 10.310591 6.773350 27 C 4.875123 7.242424 6.562527 10.548832 7.383019 28 C 6.130001 8.534823 7.915338 11.885297 8.763146 29 C 6.579081 8.991348 8.559666 12.932992 9.558444 30 C 5.873204 8.218332 7.969411 12.749331 9.103673 31 C 4.531131 6.856142 6.616178 11.506431 7.774180 32 H 6.739202 7.892386 7.007149 8.846588 7.095118 33 H 5.737083 7.636520 7.222902 11.284337 8.080425 34 H 2.451359 4.203053 3.188342 7.116472 3.797055 35 H 2.118917 4.261199 4.332077 9.806401 5.702899 36 H 3.492956 1.080458 2.214752 6.607013 2.939213 37 H 4.829267 2.744004 2.729616 4.584262 2.162368 38 H 6.867883 5.072465 4.649563 2.673110 3.408426 39 H 6.186131 5.882505 4.633887 2.675500 3.408149 40 H 3.779932 4.032017 2.685360 4.595205 2.151086 41 H 4.892652 7.141396 6.285172 9.786037 6.919143 42 H 7.643615 10.058202 9.636312 13.951340 10.629039 43 H 6.517489 8.776764 8.669515 13.641694 9.878477 44 H 3.392997 5.151558 5.020615 9.902068 6.142460 45 H 2.547963 3.918424 3.536919 8.147938 4.488105 46 H 2.767530 4.802908 4.192392 8.574563 5.087302 47 H 2.691519 4.483792 4.393683 9.426465 5.577427 48 H 3.436165 5.707973 5.404847 10.243121 6.527690 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402380 0.000000 24 C 2.788500 2.426009 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044127 9.088152 9.048104 7.941183 6.728557 27 C 8.712953 9.623865 9.384614 8.164731 7.077415 28 C 10.096337 11.007812 10.744715 9.503091 8.439595 29 C 10.855163 11.866360 11.729832 10.542811 9.397957 30 C 10.334894 11.445745 11.471793 10.379166 9.145837 31 C 8.979955 10.114285 10.201096 9.160464 7.895921 32 H 7.857880 8.307066 8.049414 7.297186 6.790092 33 H 9.097145 10.058990 10.116443 9.211436 8.156563 34 H 5.123390 6.016265 5.864038 4.747859 3.558878 35 H 6.803962 8.074521 8.405413 7.547592 6.172027 36 H 2.933174 4.252972 5.274888 5.285321 4.288627 37 H 1.085256 2.133599 3.390318 3.873491 3.402686 38 H 2.148113 1.084727 2.157672 3.407997 3.873777 39 H 3.873285 3.408321 2.156939 1.084796 2.148748 40 H 3.395858 3.873267 3.396092 2.143981 1.084201 41 H 8.266590 9.062879 8.692446 7.421028 6.434993 42 H 11.932681 12.932983 12.767774 11.560233 10.437035 43 H 11.063187 12.226271 12.335517 11.288801 10.022803 44 H 7.105432 8.265410 8.581975 7.805146 6.567922 45 H 5.426079 6.531273 6.837118 6.119606 4.926603 46 H 6.445127 7.430915 7.308519 6.148890 4.919266 47 H 6.777116 7.930987 8.083312 7.115184 5.804372 48 H 7.833743 8.936004 8.936193 7.821982 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410428 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383864 1.391340 0.000000 31 C 1.396588 2.381118 2.725072 2.396341 1.385496 32 H 5.663006 5.659380 6.498459 7.268885 7.272478 33 H 3.142685 3.632276 4.046957 4.067639 3.625127 34 H 3.196989 3.610476 4.996080 5.879204 5.637320 35 H 2.762479 4.040980 4.999061 5.054660 4.101398 36 H 7.302301 8.318360 9.605456 10.031010 9.213111 37 H 8.343110 9.152931 10.523048 11.167933 10.523295 38 H 10.065614 10.646702 12.032799 12.861891 12.395228 39 H 8.167357 8.206697 9.491372 10.623698 10.601564 40 H 5.910656 6.143500 7.483000 8.490316 8.330036 41 H 2.146721 1.082755 2.148989 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165285 1.084501 44 H 2.732736 3.979121 4.917235 4.973658 4.041813 45 H 3.462084 4.492250 5.717552 6.138233 5.431567 46 H 3.323457 3.655319 4.737597 5.442772 5.225388 47 H 4.009562 4.729374 5.642818 5.963876 5.409962 48 H 2.667211 3.192913 3.930881 4.239349 3.851898 31 32 33 34 35 31 C 0.000000 32 H 6.520214 0.000000 33 H 3.129216 4.160563 0.000000 34 H 4.437009 4.965034 4.924292 0.000000 35 H 2.829777 7.123274 4.806229 3.493009 0.000000 36 H 7.853229 8.691333 8.563160 5.244615 5.204530 37 H 9.145382 8.307652 9.275770 5.650016 6.816001 38 H 11.047925 9.056213 10.900473 7.038813 8.943687 39 H 9.459554 7.360443 9.483667 5.034889 8.086712 40 H 7.139250 6.438132 7.566350 2.776247 5.629804 41 H 3.369204 5.305113 4.174101 3.167979 4.521599 42 H 3.390748 8.057269 4.834859 6.932912 6.062097 43 H 2.135871 8.064460 4.148550 6.558733 4.572883 44 H 2.799369 5.152819 2.701404 3.637386 2.573020 45 H 4.103263 4.585086 3.798320 2.551285 3.016208 46 H 4.249001 7.400553 6.235296 2.668217 3.062461 47 H 4.431178 8.584765 6.843705 3.903119 2.516863 48 H 3.068418 7.892898 5.739090 3.761163 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315896 0.000000 38 H 4.714932 2.459010 0.000000 39 H 6.299222 4.958234 4.302896 0.000000 40 H 4.759201 4.298851 4.957968 2.474821 0.000000 41 H 8.218414 8.817480 10.107351 7.361326 5.456660 42 H 11.093874 12.251192 13.933775 11.599922 9.509168 43 H 9.722007 11.168187 13.144439 11.563595 9.248743 44 H 6.043293 7.113555 9.072637 8.321419 6.124772 45 H 4.824426 5.521504 7.348747 6.694287 4.615203 46 H 5.814182 6.882548 8.457420 6.374138 4.037276 47 H 5.374085 6.966507 8.862206 7.532095 5.144540 48 H 6.704047 8.114116 9.926239 8.087145 5.700944 41 42 43 44 45 41 H 0.000000 42 H 4.290881 0.000000 43 H 4.954080 2.524733 0.000000 44 H 4.463441 5.973437 4.521665 0.000000 45 H 4.568172 7.197293 6.080684 1.773292 0.000000 46 H 3.496235 6.398227 6.060280 4.768125 4.402132 47 H 4.898799 6.878380 5.989532 4.921029 4.819253 48 H 3.556964 5.136657 4.548874 4.420030 4.733866 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301954 0.0722034 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2729478616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000036 -0.000024 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2975 2768. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 5 cycles NFock= 5 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 -0.000000865 -0.000000863 -0.000000615 2 9 0.000000106 -0.000000153 -0.000000253 3 9 0.000001228 0.000001129 0.000000203 4 8 0.000001091 0.000000158 -0.000000687 5 7 -0.000001370 0.000000773 0.000000015 6 7 -0.000000142 0.000000756 0.000000742 7 7 -0.000000111 0.000000848 0.000001354 8 7 -0.000000987 -0.000000011 -0.000000878 9 7 -0.000000512 -0.000000149 -0.000000256 10 6 -0.000000249 0.000000169 0.000000996 11 6 -0.000001351 -0.000000828 0.000001358 12 6 0.000000234 -0.000001306 -0.000000370 13 6 -0.000000823 0.000002009 0.000000023 14 6 0.000000218 -0.000000527 -0.000000602 15 6 0.000000713 -0.000000227 -0.000000343 16 6 0.000001497 -0.000000418 -0.000000211 17 6 -0.000000201 -0.000000498 -0.000001142 18 6 0.000000066 -0.000000969 0.000000190 19 6 -0.000000017 -0.000000637 0.000000192 20 6 -0.000000131 -0.000000562 0.000000046 21 6 -0.000000460 -0.000000708 -0.000001166 22 6 0.000000416 -0.000001075 -0.000000591 23 6 -0.000000742 -0.000000167 0.000000127 24 6 -0.000000276 -0.000000098 -0.000000006 25 6 -0.000000030 -0.000000242 -0.000000109 26 6 0.000000618 -0.000000159 0.000000180 27 6 0.000000569 0.000000640 0.000000355 28 6 -0.000000184 0.000001244 0.000000957 29 6 0.000000929 0.000000639 -0.000000010 30 6 0.000000381 0.000000418 0.000000234 31 6 -0.000000060 0.000000852 0.000000181 32 1 -0.000000690 0.000000711 0.000001158 33 1 -0.000000553 0.000000604 0.000000610 34 1 -0.000000143 -0.000000209 0.000000960 35 1 0.000000045 -0.000000232 -0.000000356 36 1 -0.000000080 -0.000001250 -0.000000745 37 1 -0.000000566 -0.000000945 -0.000000534 38 1 -0.000000526 -0.000000945 -0.000000414 39 1 0.000000093 0.000000076 0.000000145 40 1 0.000000072 0.000000022 -0.000000195 41 1 0.000000575 0.000000837 0.000000289 42 1 0.000000711 0.000000968 0.000000435 43 1 0.000000292 0.000000394 0.000000153 44 1 -0.000000399 -0.000000060 -0.000000086 45 1 -0.000000495 -0.000000022 0.000000390 46 1 0.000000682 0.000000192 -0.000000549 47 1 0.000000615 -0.000000320 -0.000000798 48 1 0.000000811 0.000000141 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001018 RMS 0.000000217 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 35 DE= 4.00D-11 DEPred=-3.64D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00177 0.00251 0.00305 0.00336 0.00746 Eigenvalues --- 0.00816 0.00966 0.01396 0.01547 0.01622 Eigenvalues --- 0.01794 0.01881 0.02010 0.02061 0.02067 Eigenvalues --- 0.02129 0.02140 0.02163 0.02174 0.02184 Eigenvalues --- 0.02191 0.02203 0.02208 0.02226 0.02231 Eigenvalues --- 0.02240 0.02251 0.02261 0.02264 0.02345 Eigenvalues --- 0.02387 0.02469 0.02522 0.03093 0.04408 Eigenvalues --- 0.04657 0.04844 0.05134 0.05311 0.05549 Eigenvalues --- 0.05609 0.05918 0.06338 0.06504 0.07197 Eigenvalues --- 0.07258 0.08297 0.08604 0.09629 0.12700 Eigenvalues --- 0.14789 0.15452 0.15806 0.15928 0.15954 Eigenvalues --- 0.15998 0.15999 0.16002 0.16007 0.16011 Eigenvalues --- 0.16018 0.16073 0.16148 0.16611 0.18505 Eigenvalues --- 0.19076 0.19550 0.20910 0.21727 0.22056 Eigenvalues --- 0.22131 0.22892 0.23003 0.23337 0.23611 Eigenvalues --- 0.23894 0.24115 0.24642 0.24889 0.24998 Eigenvalues --- 0.25041 0.25101 0.25112 0.25834 0.26672 Eigenvalues --- 0.27703 0.28959 0.29534 0.29900 0.31118 Eigenvalues --- 0.31319 0.33271 0.33935 0.34437 0.34528 Eigenvalues --- 0.34610 0.34654 0.34801 0.34938 0.35332 Eigenvalues --- 0.35415 0.35442 0.35460 0.35489 0.35508 Eigenvalues --- 0.35671 0.35861 0.35936 0.36106 0.36215 Eigenvalues --- 0.38411 0.39217 0.41127 0.41762 0.42379 Eigenvalues --- 0.42882 0.44373 0.45348 0.45613 0.46164 Eigenvalues --- 0.46432 0.46858 0.47075 0.47506 0.47704 Eigenvalues --- 0.47996 0.48515 0.49574 0.50482 0.52253 Eigenvalues --- 0.52964 0.53877 0.54210 0.55913 0.59184 Eigenvalues --- 0.63020 0.66325 1.26176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.23484871D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43670 0.56330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54591 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 -0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93744 -0.00000 -0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88171 -0.00000 -0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 -0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 -0.00000 0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 -0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 -0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 -0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 -0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 -0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 -0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 -0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10655 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 -0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 0.00000 -0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 -0.00000 -0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15018 0.00000 -0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91228 0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 -0.00000 -0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A27 1.94549 0.00000 0.00000 0.00000 0.00000 1.94549 A28 1.92905 -0.00000 -0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 -0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 0.00000 0.00000 -0.00000 0.00000 1.92253 A34 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A35 1.93055 -0.00000 -0.00000 -0.00000 -0.00000 1.93055 A36 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0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 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=-6.989017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962255 7.976453 6.689523 2 9 0 -2.018755 10.803920 2.789792 3 9 0 2.369894 9.382485 -0.061242 4 8 0 1.086276 8.435721 4.455817 5 7 0 1.114157 11.200276 5.100156 6 7 0 2.096291 10.928753 5.985910 7 7 0 2.723685 12.599135 4.592849 8 7 0 -0.483929 7.381201 6.490538 9 7 0 3.759251 4.203549 11.984448 10 6 0 3.034991 11.792268 5.640006 11 6 0 1.507084 12.193458 4.279036 12 6 0 -0.113061 10.439065 5.103833 13 6 0 -0.055378 9.197372 4.170505 14 6 0 -1.348503 8.336357 4.371879 15 6 0 -1.354755 7.108753 3.451424 16 6 0 -1.468041 7.891198 5.803584 17 6 0 -2.180925 7.281030 8.049385 18 6 0 -0.860357 7.035509 7.770728 19 6 0 2.978636 4.687953 11.271730 20 6 0 0.126796 6.442309 8.683741 21 6 0 -0.106246 6.378177 10.065410 22 6 0 0.822680 5.802345 10.916474 23 6 0 2.016651 5.281950 10.396582 24 6 0 2.264930 5.349417 9.019032 25 6 0 1.326724 5.924619 8.176036 26 6 0 0.058435 9.651184 2.719120 27 6 0 1.176152 9.303336 1.958987 28 6 0 1.283457 9.733286 0.644816 29 6 0 0.309813 10.510780 0.036319 30 6 0 -0.809802 10.865623 0.782225 31 6 0 -0.914503 10.434892 2.094897 32 1 0 3.977122 11.845145 6.168731 33 1 0 0.882170 12.584837 3.488355 34 1 0 0.932557 8.015379 5.323115 35 1 0 -2.212063 8.964411 4.134917 36 1 0 -2.731005 7.073113 8.955790 37 1 0 -1.014158 6.798694 10.485697 38 1 0 0.635775 5.759871 11.984132 39 1 0 3.189461 4.948605 8.617318 40 1 0 1.514700 5.971209 7.109271 41 1 0 1.956933 8.699799 2.404500 42 1 0 0.428937 10.828492 -0.993375 43 1 0 -1.603649 11.471437 0.359215 44 1 0 -0.937717 11.093535 4.815578 45 1 0 -0.268805 10.114818 6.134378 46 1 0 -0.466706 6.498854 3.631503 47 1 0 -2.242591 6.497899 3.634926 48 1 0 -1.359716 7.414543 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908429 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434727 3.912802 5.614380 2.838787 0.000000 6 N 5.899156 5.211944 6.247707 3.094595 1.350138 7 N 7.622017 5.381872 5.668559 4.475924 2.191973 8 N 2.556564 5.269366 7.421271 2.778065 4.367193 9 N 9.351453 12.707949 13.185232 9.040817 10.165834 10 C 7.185325 5.885652 6.225241 4.057856 2.081225 11 C 6.600649 4.071880 5.242520 3.785355 1.347234 12 C 4.086170 3.019864 5.827471 2.423163 1.444133 13 C 4.035596 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717829 3.812206 5.601936 2.954367 5.055136 16 C 1.739205 4.227314 7.165882 2.938965 4.255885 17 C 1.715608 6.332486 9.534586 4.992158 5.908977 18 C 2.544082 6.352365 8.791050 4.091284 5.326907 19 C 8.191766 11.589747 12.281915 8.005215 9.163785 20 C 3.984060 7.639743 9.494780 4.771754 6.037815 21 C 4.701902 8.728088 10.849249 6.092876 7.028213 22 C 6.076149 9.956529 11.649957 6.981707 7.940539 23 C 6.766989 10.229366 11.238561 6.790034 7.993323 24 C 6.296935 9.322285 9.936198 5.633598 7.135433 25 C 4.981474 8.000715 8.994319 4.494828 6.110546 26 C 5.262452 2.376660 3.625666 2.355828 3.030440 27 C 6.423785 3.626213 2.347894 2.644805 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693696 29 C 7.835456 3.617979 2.350851 4.943756 5.173473 30 C 6.919287 2.344291 3.608545 4.795290 4.739002 31 C 5.598911 1.355888 4.067402 3.684256 3.705787 32 H 7.961970 6.960742 6.889153 4.786986 3.123184 33 H 6.801786 3.474914 5.006797 4.265303 2.137459 34 H 4.127729 4.785806 5.738137 0.975973 3.197852 35 H 2.839871 2.287034 6.227107 3.355820 4.122441 36 H 2.450605 7.241945 10.614106 6.056244 6.832618 37 H 4.426414 8.733729 11.373905 6.591748 7.273768 38 H 6.774359 10.817803 12.697304 8.002415 8.787262 39 H 7.122349 9.765771 9.779999 5.822496 7.467308 40 H 4.923445 7.382296 7.986515 3.646668 5.616059 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869117 4.506013 2.593669 5.987582 6.143197 43 H 7.357549 2.554524 4.508830 5.764843 5.471428 44 H 4.162526 2.314374 6.136070 3.360052 2.074263 45 H 3.483599 3.837114 6.773828 2.733712 2.039710 46 H 4.214564 4.653056 5.477043 2.615856 5.172953 47 H 3.469092 4.393879 6.577045 3.938321 5.960454 48 H 4.611248 3.474523 4.883866 3.352961 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415576 6.412242 0.000000 9 N 9.163856 11.233610 7.634468 0.000000 10 C 1.321539 1.358118 5.706463 9.917920 0.000000 11 C 2.204555 1.320292 5.657976 11.326265 2.085112 12 C 2.428804 3.601962 3.378022 10.060782 3.468266 13 C 3.305004 4.412885 2.977363 10.027331 4.294566 14 C 4.603501 5.899392 2.479623 10.055867 5.724202 15 C 5.738095 6.934033 3.173134 10.363676 6.781967 16 C 4.686624 6.418809 1.304024 8.895303 5.960067 17 C 5.988188 8.017798 2.306477 7.761527 7.304941 18 C 5.204295 7.341540 1.378436 6.864125 6.506955 19 C 8.225935 10.356604 6.488662 1.162745 9.065913 20 C 5.593334 7.834905 2.462649 5.394576 6.807641 21 C 6.496248 8.755442 3.732079 4.832575 7.665765 22 C 7.225829 9.476202 4.877388 3.510010 8.283393 23 C 7.165666 9.366132 5.090868 2.592474 8.126886 24 C 6.352736 8.506466 4.251782 3.512791 7.315814 25 C 5.516361 7.703239 2.870714 4.835626 6.616564 26 C 4.056717 4.393726 4.435153 11.367457 4.687825 27 C 4.439003 4.493815 5.194750 11.540802 4.816634 28 C 5.533274 5.086680 6.544343 12.856703 5.679719 29 C 6.226061 5.563269 7.216733 13.944087 6.361612 30 C 5.960511 5.478270 6.695687 13.811201 6.264115 31 C 4.944569 4.915294 5.369551 12.588758 5.478026 32 H 2.100172 2.150119 6.319125 9.605416 1.081645 33 H 3.233340 2.147391 6.160939 12.276286 3.145220 34 H 3.206450 4.975163 1.942033 8.178851 4.334229 35 H 5.083968 6.146749 3.322944 10.951600 6.147653 36 H 6.854848 8.906505 3.349886 7.715607 8.155462 37 H 6.854223 9.074263 4.072070 5.636174 8.050597 38 H 8.051653 10.284258 5.836268 3.489733 9.077113 39 H 6.624311 8.657015 4.892290 3.495330 7.464848 40 H 5.116389 7.191900 2.522979 5.650662 6.193121 41 H 4.220682 4.536695 4.938848 10.734991 4.603702 42 H 7.176387 6.293404 8.290120 14.946730 7.191809 43 H 6.756016 6.158017 7.454993 14.721717 7.036098 44 H 3.256077 3.965136 4.097907 10.996641 4.117077 45 H 2.505636 4.183675 2.765103 9.240761 3.738089 46 H 5.633488 6.950986 2.992142 9.638404 6.657041 47 H 6.632156 7.925061 3.468088 10.535686 7.739739 48 H 6.093886 6.953587 4.181061 11.328311 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380768 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893156 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523620 1.504073 2.481474 17 C 7.207558 4.788061 4.820376 3.915442 4.674771 18 C 6.663416 4.388049 4.275892 3.671875 4.348124 19 C 10.363196 8.982028 8.942455 8.924289 9.262599 20 C 7.374438 5.370971 5.290828 4.935188 5.478712 21 C 8.360768 6.411561 6.534551 6.147680 6.770327 22 C 9.239605 7.494103 7.602979 7.346221 7.885106 23 C 9.244078 7.690560 7.641196 7.546570 7.933399 24 C 8.359592 6.847492 6.610507 6.601116 6.869908 25 C 7.383595 5.647268 5.354008 5.238791 5.560077 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720880 3.583575 2.533517 3.623670 3.667295 28 C 4.394316 4.725592 3.809221 4.771753 4.661049 29 C 4.718634 5.085633 4.353148 5.125935 5.099756 30 C 4.399863 4.398147 3.851319 4.424139 4.640654 31 C 3.705010 3.113844 2.564702 3.126796 3.619003 32 H 3.129434 4.454286 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580397 4.879150 5.915463 34 H 4.344712 2.648709 1.923963 2.492211 3.091439 35 H 4.927430 2.742119 2.169522 1.093772 2.155367 36 H 8.127199 5.746377 5.879661 4.951701 5.673922 37 H 8.601324 6.559630 6.823091 6.313079 7.049337 38 H 10.075650 8.354288 8.564279 8.277804 8.865033 39 H 8.610399 7.307282 6.953786 7.077692 7.211283 40 H 6.835691 5.160729 4.637846 4.613585 4.786191 41 H 3.990226 3.820513 2.723187 3.863752 3.820308 42 H 5.551923 6.133625 5.436981 6.177053 6.064177 43 H 5.055984 5.079276 4.700473 5.098559 5.353197 44 H 2.734001 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061655 4.221148 2.782394 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723016 3.030478 2.503265 3.718677 1.402651 22 C 5.979326 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943376 3.764118 2.453887 2.424552 25 C 4.160128 3.762910 2.486297 3.720414 1.401997 26 C 3.865437 6.248527 5.762350 10.310595 6.773349 27 C 4.875123 7.242420 6.562526 10.548834 7.383018 28 C 6.130002 8.534820 7.915337 11.885298 8.763145 29 C 6.579082 8.991345 8.559666 12.932996 9.558444 30 C 5.873204 8.218327 7.969410 12.749336 9.103674 31 C 4.531130 6.856136 6.616176 11.506437 7.774180 32 H 6.739201 7.892373 7.007153 8.846636 7.095134 33 H 5.737075 7.636486 7.222892 11.284364 8.080426 34 H 2.451355 4.203045 3.188337 7.116475 3.797052 35 H 2.118916 4.261197 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607008 2.939209 37 H 4.829261 2.744014 2.729614 4.584263 2.162367 38 H 6.867879 5.072471 4.649563 2.673110 3.408425 39 H 6.186135 5.882499 4.633886 2.675498 3.408149 40 H 3.779936 4.032008 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786039 6.919143 42 H 7.643616 10.058199 9.636311 13.951343 10.629038 43 H 6.517489 8.776757 8.669514 13.641700 9.878477 44 H 3.392987 5.151531 5.020605 9.902081 6.142457 45 H 2.547956 3.918394 3.536908 8.147952 4.488104 46 H 2.767531 4.802918 4.192391 8.574544 5.087293 47 H 2.691522 4.483809 4.393684 9.426446 5.577420 48 H 3.436165 5.707981 5.404845 10.243106 6.527683 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044108 9.088137 9.048108 7.941203 6.728579 27 C 8.712933 9.623848 9.384616 8.164751 7.077436 28 C 10.096317 11.007795 10.744716 9.503109 8.439614 29 C 10.855145 11.866345 11.729834 10.542830 9.397976 30 C 10.334877 11.445732 11.471796 10.379185 9.145857 31 C 8.979938 10.114272 10.201101 9.160485 7.895942 32 H 7.857846 8.307045 8.049454 7.297280 6.790178 33 H 9.097102 10.058961 10.116463 9.211499 8.156622 34 H 5.123369 6.016249 5.864040 4.747880 3.558904 35 H 6.803957 8.074518 8.405415 7.547597 6.172033 36 H 2.933181 4.252976 5.274883 5.285309 4.288615 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266570 9.062862 8.692448 7.421048 6.435015 42 H 11.932663 12.932968 12.767775 11.560251 10.437053 43 H 11.063170 12.226258 12.335521 11.288820 10.022822 44 H 7.105398 8.265387 8.581983 7.805182 6.567957 45 H 5.426042 6.531248 6.837128 6.119648 4.926647 46 H 6.445126 7.430910 7.308503 6.148862 4.919239 47 H 6.777125 7.930991 8.083296 7.115149 5.804338 48 H 7.833741 8.935999 8.936181 7.821961 6.540039 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662984 5.659344 6.498417 7.268848 7.272452 33 H 3.142703 3.632305 4.046986 4.067660 3.625136 34 H 3.196989 3.610476 4.996080 5.879204 5.637321 35 H 2.762480 4.040983 4.999063 5.054663 4.101400 36 H 7.302293 8.318355 9.605453 10.031007 9.213106 37 H 8.343074 9.152895 10.523014 11.167900 10.523262 38 H 10.065590 10.646675 12.032772 12.861867 12.395205 39 H 8.167393 8.206733 9.491407 10.623732 10.601598 40 H 5.910698 6.143543 7.483039 8.490353 8.330072 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492249 5.717550 6.138233 5.431568 46 H 3.323463 3.655327 4.737607 5.442782 5.225397 47 H 4.009568 4.729383 5.642828 5.963887 5.409972 48 H 2.667218 3.192922 3.930892 4.239361 3.851910 31 32 33 34 35 31 C 0.000000 32 H 6.520194 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965033 4.924311 0.000000 35 H 2.829780 7.123274 4.806226 3.493009 0.000000 36 H 7.853222 8.691315 8.563118 5.244605 5.204530 37 H 9.145348 8.307572 9.275684 5.649980 6.815990 38 H 11.047902 9.056161 10.900418 7.038788 8.943682 39 H 9.459589 7.360587 9.483770 5.034927 8.086722 40 H 7.139288 6.438266 7.566453 2.776306 5.629813 41 H 3.369205 5.305073 4.174132 3.167979 4.521602 42 H 3.390748 8.057230 4.834881 6.932913 6.062099 43 H 2.135870 8.064437 4.148551 6.558733 4.572884 44 H 2.799367 5.152823 2.701388 3.637385 2.573019 45 H 4.103264 4.585097 3.798312 2.551287 3.016212 46 H 4.249009 7.400538 6.235315 2.668208 3.062461 47 H 4.431187 8.584757 6.843715 3.903114 2.516864 48 H 3.068429 7.892882 5.739109 3.761157 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315920 0.000000 38 H 4.714941 2.459012 0.000000 39 H 6.299207 4.958233 4.302894 0.000000 40 H 4.759184 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817445 10.107323 7.361365 5.456707 42 H 11.093872 12.251159 13.933750 11.599955 9.509203 43 H 9.722001 11.168155 13.144417 11.563628 9.248776 44 H 6.043264 7.113491 9.072597 8.321477 6.124835 45 H 4.824393 5.521432 7.348704 6.694352 4.615280 46 H 5.814194 6.882556 8.457421 6.374102 4.037232 47 H 5.374106 6.966534 8.862218 7.532047 5.144483 48 H 6.704058 8.114120 9.926237 8.087119 5.700916 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973435 4.521664 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398237 6.060288 4.768121 4.402130 47 H 4.898808 6.878391 5.989542 4.921027 4.819253 48 H 3.556971 5.136670 4.548885 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732366295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000023 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2814 2694. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000034 -0.000000873 -0.000000716 2 9 0.000000021 -0.000000049 -0.000000083 3 9 0.000000833 0.000001238 0.000000501 4 8 0.000000147 0.000000224 0.000000325 5 7 -0.000000562 0.000000092 0.000000588 6 7 -0.000000439 0.000000290 0.000000778 7 7 -0.000000585 0.000000407 0.000001225 8 7 0.000000044 -0.000000260 -0.000000487 9 7 -0.000000379 -0.000000268 -0.000000088 10 6 -0.000000762 0.000000678 0.000000806 11 6 -0.000000333 0.000000609 0.000000718 12 6 -0.000000395 -0.000000087 0.000000220 13 6 0.000000140 -0.000000002 0.000000010 14 6 0.000000164 -0.000000142 -0.000000213 15 6 0.000000678 0.000000009 -0.000000509 16 6 0.000000097 -0.000000386 -0.000000475 17 6 -0.000000364 -0.000000877 -0.000000584 18 6 -0.000000171 -0.000000573 -0.000000454 19 6 -0.000000081 -0.000000498 0.000000104 20 6 -0.000000155 -0.000000567 -0.000000265 21 6 -0.000000475 -0.000000755 -0.000000394 22 6 -0.000000590 -0.000000700 -0.000000268 23 6 -0.000000281 -0.000000391 -0.000000251 24 6 0.000000046 -0.000000138 -0.000000262 25 6 0.000000045 -0.000000224 -0.000000274 26 6 0.000000227 0.000000420 0.000000105 27 6 0.000000484 0.000000685 0.000000272 28 6 0.000000689 0.000000874 0.000000381 29 6 0.000000545 0.000000858 0.000000276 30 6 0.000000380 0.000000478 0.000000158 31 6 0.000000272 0.000000238 0.000000077 32 1 -0.000000864 0.000000595 0.000001144 33 1 -0.000000505 0.000000421 0.000000651 34 1 0.000000183 0.000000226 -0.000000163 35 1 0.000000160 -0.000000334 -0.000000408 36 1 -0.000000323 -0.000001159 -0.000000765 37 1 -0.000000577 -0.000001043 -0.000000519 38 1 -0.000000638 -0.000000958 -0.000000317 39 1 0.000000174 0.000000090 -0.000000015 40 1 0.000000202 0.000000017 -0.000000194 41 1 0.000000526 0.000000787 0.000000313 42 1 0.000000714 0.000001002 0.000000353 43 1 0.000000340 0.000000396 0.000000093 44 1 -0.000000413 -0.000000110 0.000000143 45 1 -0.000000432 -0.000000237 0.000000178 46 1 0.000000727 0.000000107 -0.000000458 47 1 0.000000741 -0.000000226 -0.000000773 48 1 0.000000779 0.000000118 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001238 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000050 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 36 DE= -6.50D-11 DEPred=-6.99D-11 R= 9.30D-01 Trust test= 9.30D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00239 0.00305 0.00332 0.00753 Eigenvalues --- 0.00820 0.00968 0.01371 0.01562 0.01624 Eigenvalues --- 0.01794 0.01881 0.02011 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02165 0.02174 0.02184 Eigenvalues --- 0.02192 0.02203 0.02208 0.02225 0.02231 Eigenvalues --- 0.02237 0.02251 0.02259 0.02264 0.02346 Eigenvalues --- 0.02385 0.02465 0.02522 0.03098 0.04428 Eigenvalues --- 0.04664 0.04869 0.05165 0.05342 0.05552 Eigenvalues --- 0.05611 0.05945 0.06380 0.06516 0.07225 Eigenvalues --- 0.07335 0.08298 0.08618 0.09637 0.12699 Eigenvalues --- 0.14850 0.15602 0.15827 0.15928 0.15965 Eigenvalues --- 0.15999 0.16000 0.16002 0.16007 0.16010 Eigenvalues --- 0.16023 0.16075 0.16151 0.16632 0.18528 Eigenvalues --- 0.19066 0.19660 0.20881 0.21835 0.21936 Eigenvalues --- 0.22147 0.22804 0.22974 0.23377 0.23631 Eigenvalues --- 0.23910 0.24260 0.24656 0.24916 0.24985 Eigenvalues --- 0.25039 0.25089 0.25120 0.25838 0.26667 Eigenvalues --- 0.27777 0.28928 0.29512 0.29990 0.31160 Eigenvalues --- 0.31356 0.33294 0.33732 0.34439 0.34525 Eigenvalues --- 0.34613 0.34667 0.34800 0.34940 0.35331 Eigenvalues --- 0.35416 0.35441 0.35460 0.35490 0.35502 Eigenvalues --- 0.35671 0.35864 0.35953 0.36124 0.36161 Eigenvalues --- 0.38451 0.39313 0.41172 0.41768 0.42374 Eigenvalues --- 0.42888 0.44366 0.45362 0.45650 0.46169 Eigenvalues --- 0.46672 0.46866 0.47072 0.47508 0.47675 Eigenvalues --- 0.48004 0.48461 0.49605 0.50487 0.52403 Eigenvalues --- 0.53094 0.53924 0.54253 0.55905 0.59166 Eigenvalues --- 0.63096 0.66122 1.26168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.25174030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67380 0.32620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28662 -0.00000 -0.00000 0.00000 -0.00000 3.28662 R2 3.24203 0.00000 -0.00000 0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 -0.00000 0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 -0.00000 0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 -0.00000 0.00000 -0.00000 1.84432 R7 2.55139 0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 0.00000 2.54590 R9 2.72902 0.00000 0.00000 -0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.281361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962259 7.976445 6.689521 2 9 0 -2.018754 10.803926 2.789794 3 9 0 2.369888 9.382477 -0.061245 4 8 0 1.086273 8.435720 4.455816 5 7 0 1.114163 11.200272 5.100156 6 7 0 2.096293 10.928748 5.985914 7 7 0 2.723699 12.599121 4.592848 8 7 0 -0.483930 7.381205 6.490540 9 7 0 3.759258 4.203563 11.984450 10 6 0 3.034999 11.792256 5.640010 11 6 0 1.507097 12.193449 4.279034 12 6 0 -0.113058 10.439067 5.103833 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348506 8.336360 4.371880 15 6 0 -1.354762 7.108757 3.451424 16 6 0 -1.468043 7.891200 5.803585 17 6 0 -2.180929 7.281021 8.049382 18 6 0 -0.860359 7.035508 7.770728 19 6 0 2.978640 4.687964 11.271731 20 6 0 0.126795 6.442311 8.683741 21 6 0 -0.106256 6.378158 10.065408 22 6 0 0.822671 5.802329 10.916471 23 6 0 2.016654 5.281957 10.396583 24 6 0 2.264942 5.349445 9.019035 25 6 0 1.326734 5.924643 8.176039 26 6 0 0.058433 9.651184 2.719119 27 6 0 1.176148 9.303333 1.958985 28 6 0 1.283453 9.733281 0.644814 29 6 0 0.309810 10.510778 0.036318 30 6 0 -0.809803 10.865624 0.782225 31 6 0 -0.914503 10.434894 2.094898 32 1 0 3.977128 11.845131 6.168737 33 1 0 0.882188 12.584829 3.488349 34 1 0 0.932555 8.015379 5.323115 35 1 0 -2.212064 8.964417 4.134920 36 1 0 -2.731010 7.073100 8.955786 37 1 0 -1.014178 6.798656 10.485694 38 1 0 0.635759 5.759839 11.984128 39 1 0 3.189482 4.948651 8.617324 40 1 0 1.514717 5.971248 7.109276 41 1 0 1.956928 8.699793 2.404497 42 1 0 0.428933 10.828489 -0.993376 43 1 0 -1.603649 11.471441 0.359216 44 1 0 -0.937712 11.093539 4.815577 45 1 0 -0.268804 10.114820 6.134378 46 1 0 -0.466714 6.498856 3.631502 47 1 0 -2.242600 6.497905 3.634928 48 1 0 -1.359724 7.414548 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908434 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646611 4.245612 4.790392 0.000000 5 N 5.434737 3.912804 5.614382 2.838785 0.000000 6 N 5.899162 5.211946 6.247715 3.094597 1.350138 7 N 7.622027 5.381876 5.668560 4.475919 2.191973 8 N 2.556564 5.269366 7.421270 2.778064 4.367188 9 N 9.351454 12.707946 13.185229 9.040814 10.165823 10 C 7.185332 5.885656 6.225248 4.057855 2.081225 11 C 6.600660 4.071883 5.242518 3.785350 1.347234 12 C 4.086179 3.019863 5.827472 2.423163 1.444133 13 C 4.035599 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006844 5.879916 2.438251 3.846702 15 C 3.717822 3.812205 5.601934 2.954367 5.055136 16 C 1.739204 4.227315 7.165881 2.938965 4.255885 17 C 1.715608 6.332490 9.534586 4.992160 5.908984 18 C 2.544082 6.352366 8.791050 4.091285 5.326908 19 C 8.191767 11.589745 12.281913 8.005213 9.163774 20 C 3.984060 7.639744 9.494779 4.771754 6.037812 21 C 4.701902 8.728094 10.849255 6.092882 7.028224 22 C 6.076149 9.956533 11.649962 6.981712 7.940546 23 C 6.766990 10.229365 11.238559 6.790033 7.993314 24 C 6.296936 9.322278 9.936189 5.633589 7.135410 25 C 4.981475 8.000708 8.994311 4.494818 6.110523 26 C 5.262454 2.376660 3.625666 2.355828 3.030441 27 C 6.423786 3.626213 2.347894 2.644805 3.670038 28 C 7.592828 4.080660 1.342357 4.030668 4.693698 29 C 7.835457 3.617979 2.350851 4.943756 5.173475 30 C 6.919290 2.344291 3.608546 4.795290 4.739005 31 C 5.598914 1.355888 4.067402 3.684256 3.705789 32 H 7.961975 6.960745 6.889163 4.786985 3.123184 33 H 6.801799 3.474918 5.006788 4.265296 2.137459 34 H 4.127731 4.785805 5.738137 0.975973 3.197848 35 H 2.839871 2.287034 6.227107 3.355820 4.122441 36 H 2.450605 7.241949 10.614106 6.056246 6.832627 37 H 4.426413 8.733741 11.373915 6.591760 7.273793 38 H 6.774359 10.817811 12.697312 8.002424 8.787277 39 H 7.122350 9.765760 9.779985 5.822481 7.467273 40 H 4.923447 7.382284 7.986500 3.646647 5.616021 41 H 6.563770 4.514629 2.591617 2.244033 3.772165 42 H 8.869118 4.506013 2.593669 5.987582 6.143200 43 H 7.357553 2.554524 4.508830 5.764843 5.471430 44 H 4.162540 2.314374 6.136069 3.360052 2.074264 45 H 3.483609 3.837112 6.773830 2.733713 2.039710 46 H 4.214558 4.653055 5.477040 2.615857 5.172952 47 H 3.469082 4.393879 6.577043 3.938322 5.960454 48 H 4.611242 3.474522 4.883864 3.352962 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415570 6.412235 0.000000 9 N 9.163841 11.233590 7.634468 0.000000 10 C 1.321539 1.358118 5.706455 9.917900 0.000000 11 C 2.204555 1.320292 5.657971 11.326250 2.085112 12 C 2.428804 3.601962 3.378020 10.060776 3.468266 13 C 3.305006 4.412884 2.977361 10.027329 4.294566 14 C 4.603501 5.899391 2.479623 10.055868 5.724202 15 C 5.738096 6.934031 3.173137 10.363681 6.781967 16 C 4.686623 6.418809 1.304024 8.895303 5.960066 17 C 5.988192 8.017805 2.306477 7.761529 7.304945 18 C 5.204293 7.341538 1.378437 6.864126 6.506952 19 C 8.225921 10.356586 6.488662 1.162745 9.065894 20 C 5.593328 7.834899 2.462649 5.394576 6.807634 21 C 6.496258 8.755452 3.732081 4.832575 7.665774 22 C 7.225834 9.476207 4.877390 3.510010 8.283398 23 C 7.165653 9.366117 5.090868 2.592474 8.126870 24 C 6.352707 8.506433 4.251781 3.512792 7.315779 25 C 5.516333 7.703209 2.870712 4.835626 6.616532 26 C 4.056722 4.393727 4.435152 11.367455 4.687828 27 C 4.439009 4.493815 5.194749 11.540800 4.816639 28 C 5.533282 5.086681 6.544342 12.856700 5.679725 29 C 6.226067 5.563273 7.216732 13.944084 6.361619 30 C 5.960517 5.478275 6.695687 13.811198 6.264121 31 C 4.944572 4.915298 5.369551 12.588755 5.478030 32 H 2.100172 2.150119 6.319116 9.605392 1.081645 33 H 3.233340 2.147391 6.160935 12.276272 3.145220 34 H 3.206448 4.975156 1.942032 8.178849 4.334223 35 H 5.083967 6.146750 3.322943 10.951600 6.147653 36 H 6.854854 8.906514 3.349887 7.715609 8.155469 37 H 6.854247 9.074290 4.072073 5.636174 8.050623 38 H 8.051667 10.284274 5.836270 3.489733 9.077128 39 H 6.624268 8.656965 4.892288 3.495331 7.464797 40 H 5.116344 7.191853 2.522975 5.650663 6.193072 41 H 4.220688 4.536693 4.938847 10.734988 4.603706 42 H 7.176394 6.293409 8.290119 14.946728 7.191817 43 H 6.756021 6.158023 7.454993 14.721714 7.036104 44 H 3.256076 3.965137 4.097907 10.996637 4.117077 45 H 2.505635 4.183676 2.765100 9.240757 3.738089 46 H 5.633490 6.950983 2.992146 9.638410 6.657041 47 H 6.632156 7.925060 3.468092 10.535693 7.739739 48 H 6.093889 6.953586 4.181064 11.328316 6.997161 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448400 2.969387 2.523620 1.504073 2.481474 17 C 7.207566 4.788069 4.820379 3.915442 4.674767 18 C 6.663417 4.388052 4.275893 3.671875 4.348124 19 C 10.363183 8.982024 8.942453 8.924289 9.262604 20 C 7.374434 5.370971 5.290828 4.935188 5.478714 21 C 8.360780 6.411572 6.534558 6.147682 6.770327 22 C 9.239612 7.494111 7.602984 7.346223 7.885106 23 C 9.244067 7.690557 7.641195 7.546571 7.933403 24 C 8.359565 6.847477 6.610498 6.601115 6.869915 25 C 7.383570 5.647253 5.353999 5.238789 5.560084 26 C 3.315882 2.517345 1.524932 2.537688 2.999554 27 C 3.720877 3.583575 2.533517 3.623670 3.667294 28 C 4.394315 4.725593 3.809221 4.771753 4.661047 29 C 4.718635 5.085633 4.353148 5.125934 5.099754 30 C 4.399865 4.398147 3.851319 4.424138 4.640652 31 C 3.705012 3.113843 2.564702 3.126796 3.619002 32 H 3.129434 4.454286 5.221558 6.625900 7.631912 33 H 1.081144 2.864366 3.580395 4.879150 5.915460 34 H 4.344706 2.648708 1.923963 2.492212 3.091441 35 H 4.927431 2.742118 2.169522 1.093772 2.155367 36 H 8.127209 5.746386 5.879664 4.951700 5.673917 37 H 8.601351 6.559652 6.823104 6.313083 7.049334 38 H 10.075666 8.354302 8.564287 8.277807 8.865032 39 H 8.610358 7.307260 6.953773 7.077690 7.211292 40 H 6.835650 5.160703 4.637829 4.613582 4.786201 41 H 3.990222 3.820514 2.723187 3.863752 3.820306 42 H 5.551924 6.133625 5.436981 6.177052 6.064175 43 H 5.055987 5.079276 4.700473 5.098559 5.353195 44 H 2.734002 1.091549 2.188624 2.822703 4.232414 45 H 3.304062 1.091520 2.178086 2.726733 4.173004 46 H 6.061652 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741727 6.612763 5.701395 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723017 3.030477 2.503265 3.718677 1.402651 22 C 5.979327 4.407760 3.774788 2.452799 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943378 3.764118 2.453887 2.424552 25 C 4.160128 3.762912 2.486297 3.720414 1.401997 26 C 3.865437 6.248529 5.762351 10.310593 6.773349 27 C 4.875122 7.242421 6.562526 10.548832 7.383017 28 C 6.130001 8.534820 7.915337 11.885296 8.763145 29 C 6.579082 8.991346 8.559666 12.932994 9.558444 30 C 5.873205 8.218329 7.969411 12.749334 9.103674 31 C 4.531131 6.856138 6.616177 11.506435 7.774181 32 H 6.739198 7.892376 7.007148 8.846614 7.095124 33 H 5.737077 7.636496 7.222894 11.284353 8.080424 34 H 2.451356 4.203047 3.188338 7.116473 3.797052 35 H 2.118916 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607010 2.939210 37 H 4.829263 2.744011 2.729615 4.584263 2.162367 38 H 6.867881 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882502 4.633887 2.675499 3.408149 40 H 3.779934 4.032011 2.685359 4.595206 2.151086 41 H 4.892653 7.141394 6.285172 9.786037 6.919142 42 H 7.643616 10.058200 9.636311 13.951341 10.629038 43 H 6.517489 8.776760 8.669515 13.641698 9.878477 44 H 3.392991 5.151542 5.020609 9.902077 6.142459 45 H 2.547957 3.918403 3.536911 8.147949 4.488104 46 H 2.767531 4.802914 4.192391 8.574550 5.087296 47 H 2.691521 4.483803 4.393683 9.426453 5.577423 48 H 3.436165 5.707978 5.404845 10.243111 6.527685 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044115 9.088142 9.048106 7.941195 6.728571 27 C 8.712939 9.623853 9.384614 8.164742 7.077428 28 C 10.096323 11.007800 10.744714 9.503101 8.439606 29 C 10.855151 11.866350 11.729833 10.542823 9.397969 30 C 10.334883 11.445736 11.471795 10.379178 9.145850 31 C 8.979944 10.114277 10.201099 9.160477 7.895935 32 H 7.857854 8.307048 8.049435 7.297241 6.790142 33 H 9.097114 10.058968 10.116454 9.211475 8.156600 34 H 5.123375 6.016253 5.864039 4.747872 3.558895 35 H 6.803959 8.074519 8.405415 7.547595 6.172031 36 H 2.933179 4.252975 5.274885 5.285312 4.288619 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143981 1.084201 41 H 8.266576 9.062867 8.692446 7.421040 6.435006 42 H 11.932669 12.932973 12.767774 11.560244 10.437046 43 H 11.063176 12.226262 12.335519 11.288813 10.022815 44 H 7.105411 8.265396 8.581981 7.805170 6.567945 45 H 5.426054 6.531257 6.837125 6.119634 4.926632 46 H 6.445126 7.430912 7.308508 6.148871 4.919248 47 H 6.777122 7.930989 8.083301 7.115161 5.804349 48 H 7.833742 8.936000 8.936185 7.821968 6.540045 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662988 5.659350 6.498425 7.268857 7.272459 33 H 3.142699 3.632297 4.046978 4.067656 3.625135 34 H 3.196989 3.610476 4.996080 5.879204 5.637321 35 H 2.762481 4.040983 4.999063 5.054663 4.101401 36 H 7.302296 8.318357 9.605454 10.031008 9.213109 37 H 8.343086 9.152907 10.523025 11.167911 10.523274 38 H 10.065598 10.646683 12.032780 12.861875 12.395213 39 H 8.167380 8.206719 9.491393 10.623720 10.601585 40 H 5.910683 6.143527 7.483024 8.490340 8.330059 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917229 4.973654 4.041810 45 H 3.462085 4.492250 5.717551 6.138233 5.431567 46 H 3.323461 3.655325 4.737605 5.442780 5.225395 47 H 4.009567 4.729381 5.642826 5.963886 5.409971 48 H 2.667217 3.192921 3.930890 4.239359 3.851908 31 32 33 34 35 31 C 0.000000 32 H 6.520199 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965028 4.924304 0.000000 35 H 2.829780 7.123274 4.806228 3.493009 0.000000 36 H 7.853225 8.691320 8.563131 5.244607 5.204530 37 H 9.145360 8.307596 9.275711 5.649992 6.815994 38 H 11.047910 9.056175 10.900434 7.038796 8.943684 39 H 9.459577 7.360530 9.483733 5.034913 8.086719 40 H 7.139274 6.438213 7.566416 2.776285 5.629810 41 H 3.369205 5.305079 4.174123 3.167979 4.521602 42 H 3.390748 8.057240 4.834876 6.932913 6.062100 43 H 2.135870 8.064444 4.148553 6.558733 4.572885 44 H 2.799365 5.152823 2.701391 3.637384 2.573020 45 H 4.103264 4.585095 3.798314 2.551287 3.016210 46 H 4.249007 7.400538 6.235310 2.668212 3.062461 47 H 4.431186 8.584756 6.843714 3.903116 2.516864 48 H 3.068428 7.892884 5.739106 3.761160 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315912 0.000000 38 H 4.714938 2.459011 0.000000 39 H 6.299212 4.958233 4.302894 0.000000 40 H 4.759189 4.298849 4.957967 2.474823 0.000000 41 H 8.218412 8.817456 10.107332 7.361350 5.456689 42 H 11.093873 12.251170 13.933758 11.599943 9.509190 43 H 9.722004 11.168166 13.144425 11.563616 9.248764 44 H 6.043276 7.113515 9.072612 8.321458 6.124813 45 H 4.824403 5.521456 7.348719 6.694331 4.615253 46 H 5.814190 6.882554 8.457420 6.374114 4.037246 47 H 5.374098 6.966525 8.862214 7.532063 5.144502 48 H 6.704054 8.114119 9.926237 8.087127 5.700924 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973433 4.521662 0.000000 45 H 4.568172 7.197294 6.080684 1.773292 0.000000 46 H 3.496242 6.398234 6.060287 4.768122 4.402131 47 H 4.898806 6.878390 5.989541 4.921028 4.819252 48 H 3.556971 5.136667 4.548883 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732836774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000006 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2818 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2522 512. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000202 -0.000000827 -0.000000661 2 9 0.000000029 -0.000000064 -0.000000081 3 9 0.000000850 0.000001242 0.000000492 4 8 0.000000196 0.000000315 0.000000108 5 7 -0.000000460 0.000000377 0.000000454 6 7 -0.000000624 0.000000182 0.000000644 7 7 -0.000000725 0.000000694 0.000000982 8 7 0.000000075 -0.000000387 -0.000000196 9 7 -0.000000279 -0.000000348 0.000000012 10 6 -0.000000604 0.000000494 0.000001067 11 6 -0.000000623 0.000000243 0.000000804 12 6 -0.000000280 -0.000000074 0.000000197 13 6 0.000000046 0.000000331 0.000000035 14 6 0.000000281 -0.000000157 -0.000000385 15 6 0.000000649 -0.000000050 -0.000000538 16 6 0.000000065 -0.000000419 -0.000000431 17 6 -0.000000155 -0.000000888 -0.000000671 18 6 -0.000000129 -0.000000584 -0.000000474 19 6 -0.000000456 -0.000000245 -0.000000261 20 6 -0.000000197 -0.000000522 -0.000000315 21 6 -0.000000377 -0.000000780 -0.000000458 22 6 -0.000000302 -0.000000788 -0.000000362 23 6 -0.000000294 -0.000000409 -0.000000126 24 6 -0.000000060 -0.000000161 -0.000000062 25 6 0.000000034 -0.000000250 -0.000000177 26 6 0.000000308 0.000000307 0.000000146 27 6 0.000000478 0.000000708 0.000000245 28 6 0.000000551 0.000000955 0.000000385 29 6 0.000000620 0.000000804 0.000000304 30 6 0.000000427 0.000000471 0.000000100 31 6 0.000000225 0.000000252 0.000000086 32 1 -0.000000743 0.000000623 0.000001186 33 1 -0.000000390 0.000000394 0.000000774 34 1 0.000000121 0.000000096 0.000000061 35 1 0.000000143 -0.000000313 -0.000000403 36 1 -0.000000311 -0.000001145 -0.000000790 37 1 -0.000000568 -0.000001002 -0.000000510 38 1 -0.000000630 -0.000000910 -0.000000398 39 1 0.000000115 0.000000076 -0.000000020 40 1 0.000000187 -0.000000023 -0.000000176 41 1 0.000000530 0.000000789 0.000000319 42 1 0.000000712 0.000000993 0.000000387 43 1 0.000000334 0.000000388 0.000000105 44 1 -0.000000366 -0.000000183 0.000000169 45 1 -0.000000443 -0.000000208 0.000000128 46 1 0.000000736 0.000000114 -0.000000451 47 1 0.000000724 -0.000000238 -0.000000770 48 1 0.000000780 0.000000128 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001242 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 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 37 DE= -5.46D-12 DEPred=-9.28D-12 R= 5.88D-01 Trust test= 5.88D-01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00239 0.00303 0.00331 0.00750 Eigenvalues --- 0.00811 0.00967 0.01372 0.01560 0.01630 Eigenvalues --- 0.01794 0.01879 0.02012 0.02059 0.02067 Eigenvalues --- 0.02129 0.02140 0.02165 0.02174 0.02184 Eigenvalues --- 0.02191 0.02203 0.02208 0.02225 0.02231 Eigenvalues --- 0.02237 0.02251 0.02260 0.02264 0.02336 Eigenvalues --- 0.02385 0.02466 0.02522 0.03102 0.04438 Eigenvalues --- 0.04670 0.04831 0.05151 0.05333 0.05551 Eigenvalues --- 0.05614 0.05936 0.06350 0.06515 0.07224 Eigenvalues --- 0.07263 0.08301 0.08618 0.09629 0.12715 Eigenvalues --- 0.14801 0.15516 0.15843 0.15926 0.15937 Eigenvalues --- 0.15997 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16017 0.16077 0.16144 0.16629 0.18537 Eigenvalues --- 0.19091 0.19758 0.20890 0.21820 0.21895 Eigenvalues --- 0.22131 0.22815 0.22965 0.23406 0.23622 Eigenvalues --- 0.23911 0.24284 0.24658 0.24896 0.24984 Eigenvalues --- 0.25034 0.25086 0.25110 0.25833 0.26689 Eigenvalues --- 0.27754 0.28953 0.29608 0.29969 0.31147 Eigenvalues --- 0.31413 0.33257 0.33660 0.34435 0.34524 Eigenvalues --- 0.34610 0.34684 0.34798 0.34862 0.35329 Eigenvalues --- 0.35416 0.35443 0.35459 0.35487 0.35500 Eigenvalues --- 0.35672 0.35870 0.35941 0.36131 0.36143 Eigenvalues --- 0.38428 0.39327 0.41181 0.41782 0.42383 Eigenvalues --- 0.42903 0.44392 0.45363 0.45715 0.46196 Eigenvalues --- 0.46582 0.46836 0.46965 0.47530 0.47688 Eigenvalues --- 0.48002 0.48518 0.49631 0.50476 0.52213 Eigenvalues --- 0.53253 0.54177 0.54464 0.55838 0.59154 Eigenvalues --- 0.63040 0.66424 1.26179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.79195474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17258772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 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0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.877103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962247 7.976464 6.689525 2 9 0 -2.018758 10.803910 2.789787 3 9 0 2.369906 9.382499 -0.061235 4 8 0 1.086282 8.435729 4.455821 5 7 0 1.114144 11.200286 5.100157 6 7 0 2.096283 10.928768 5.985907 7 7 0 2.723658 12.599162 4.592852 8 7 0 -0.483925 7.381193 6.490535 9 7 0 3.759239 4.203520 11.984444 10 6 0 3.034974 11.792293 5.640005 11 6 0 1.507060 12.193475 4.279041 12 6 0 -0.113068 10.439066 5.103834 13 6 0 -0.055375 9.197374 4.170506 14 6 0 -1.348497 8.336350 4.371876 15 6 0 -1.354735 7.108744 3.451424 16 6 0 -1.468036 7.891195 5.803582 17 6 0 -2.180918 7.281042 8.049388 18 6 0 -0.860352 7.035511 7.770727 19 6 0 2.978626 4.687930 11.271727 20 6 0 0.126798 6.442306 8.683740 21 6 0 -0.106221 6.378222 10.065415 22 6 0 0.822701 5.802384 10.916478 23 6 0 2.016646 5.281933 10.396580 24 6 0 2.264901 5.349353 9.019023 25 6 0 1.326700 5.924562 8.176027 26 6 0 0.058439 9.651186 2.719121 27 6 0 1.176159 9.303345 1.958991 28 6 0 1.283465 9.733293 0.644820 29 6 0 0.309818 10.510781 0.036320 30 6 0 -0.809801 10.865618 0.782223 31 6 0 -0.914502 10.434888 2.094896 32 1 0 3.977106 11.845176 6.168728 33 1 0 0.882141 12.584853 3.488363 34 1 0 0.932563 8.015381 5.323116 35 1 0 -2.212059 8.964398 4.134908 36 1 0 -2.730995 7.073130 8.955796 37 1 0 -1.014110 6.798784 10.485706 38 1 0 0.635816 5.759947 11.984141 39 1 0 3.189412 4.948498 8.617304 40 1 0 1.514656 5.971116 7.109257 41 1 0 1.956943 8.699812 2.404506 42 1 0 0.428942 10.828493 -0.993374 43 1 0 -1.603651 11.471427 0.359211 44 1 0 -0.937729 11.093529 4.815579 45 1 0 -0.268810 10.114818 6.134379 46 1 0 -0.466684 6.498850 3.631511 47 1 0 -2.242570 6.497886 3.634922 48 1 0 -1.359691 7.414531 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908419 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646606 4.245612 4.790392 0.000000 5 N 5.434711 3.912799 5.614379 2.838789 0.000000 6 N 5.899144 5.211941 6.247699 3.094593 1.350138 7 N 7.622000 5.381866 5.668561 4.475930 2.191973 8 N 2.556565 5.269368 7.421271 2.778067 4.367202 9 N 9.351451 12.707955 13.185236 9.040822 10.165858 10 C 7.185311 5.885648 6.225236 4.057858 2.081225 11 C 6.600630 4.071874 5.242526 3.785361 1.347234 12 C 4.086153 3.019864 5.827472 2.423163 1.444133 13 C 4.035589 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006844 5.879917 2.438251 3.846703 15 C 3.717840 3.812210 5.601936 2.954364 5.055136 16 C 1.739205 4.227312 7.165882 2.938965 4.255884 17 C 1.715609 6.332479 9.534585 4.992156 5.908965 18 C 2.544082 6.352362 8.791050 4.091283 5.326907 19 C 8.191764 11.589752 12.281919 8.005219 9.163806 20 C 3.984060 7.639743 9.494781 4.771755 6.037822 21 C 4.701903 8.728073 10.849236 6.092860 7.028184 22 C 6.076149 9.956518 11.649946 6.981696 7.940521 23 C 6.766987 10.229370 11.238564 6.790038 7.993341 24 C 6.296932 9.322302 9.936215 5.633620 7.135487 25 C 4.981471 8.000732 8.994337 4.494852 6.110599 26 C 5.262447 2.376660 3.625666 2.355828 3.030439 27 C 6.423782 3.626213 2.347894 2.644806 3.670036 28 C 7.592824 4.080660 1.342358 4.030668 4.693695 29 C 7.835452 3.617979 2.350851 4.943756 5.173471 30 C 6.919281 2.344291 3.608545 4.795290 4.739000 31 C 5.598904 1.355889 4.067402 3.684256 3.705784 32 H 7.961958 6.960737 6.889144 4.786987 3.123184 33 H 6.801765 3.474907 5.006811 4.265311 2.137459 34 H 4.127727 4.785806 5.738136 0.975973 3.197859 35 H 2.839870 2.287033 6.227104 3.355820 4.122442 36 H 2.450607 7.241938 10.614105 6.056241 6.832603 37 H 4.426415 8.733699 11.373878 6.591718 7.273707 38 H 6.774360 10.817785 12.697285 8.002395 8.787225 39 H 7.122346 9.765799 9.780030 5.822532 7.467390 40 H 4.923440 7.382326 7.986548 3.646717 5.616148 41 H 6.563768 4.514629 2.591616 2.244033 3.772164 42 H 8.869113 4.506013 2.593669 5.987582 6.143195 43 H 7.357542 2.554524 4.508830 5.764843 5.471425 44 H 4.162504 2.314375 6.136072 3.360052 2.074263 45 H 3.483582 3.837116 6.773828 2.733710 2.039711 46 H 4.214574 4.653061 5.477048 2.615855 5.172953 47 H 3.469111 4.393881 6.577044 3.938320 5.960454 48 H 4.611258 3.474530 4.883863 3.352956 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415588 6.412253 0.000000 9 N 9.163887 11.233649 7.634467 0.000000 10 C 1.321539 1.358118 5.706475 9.917960 0.000000 11 C 2.204555 1.320292 5.657984 11.326294 2.085112 12 C 2.428804 3.601962 3.378026 10.060794 3.468266 13 C 3.305003 4.412886 2.977365 10.027337 4.294566 14 C 4.603502 5.899393 2.479621 10.055866 5.724204 15 C 5.738093 6.934035 3.173126 10.363662 6.781966 16 C 4.686626 6.418810 1.304024 8.895302 5.960069 17 C 5.988180 8.017786 2.306477 7.761525 7.304932 18 C 5.204299 7.341542 1.378436 6.864124 6.506959 19 C 8.225964 10.356639 6.488661 1.162745 9.065949 20 C 5.593346 7.834917 2.462649 5.394575 6.807655 21 C 6.496220 8.755412 3.732074 4.832575 7.665737 22 C 7.225812 9.476185 4.877385 3.510010 8.283377 23 C 7.165690 9.366160 5.090868 2.592474 8.126917 24 C 6.352802 8.506537 4.251785 3.512791 7.315890 25 C 5.516427 7.703306 2.870718 4.835625 6.616636 26 C 4.056713 4.393725 4.435154 11.367462 4.687821 27 C 4.438996 4.493817 5.194751 11.540807 4.816630 28 C 5.533267 5.086680 6.544343 12.856707 5.679713 29 C 6.226055 5.563267 7.216733 13.944092 6.361606 30 C 5.960506 5.478266 6.695688 13.811206 6.264109 31 C 4.944564 4.915290 5.369552 12.588763 5.478021 32 H 2.100172 2.150119 6.319138 9.605463 1.081645 33 H 3.233340 2.147390 6.160946 12.276312 3.145220 34 H 3.206456 4.975173 1.942035 8.178855 4.334237 35 H 5.083971 6.146749 3.322944 10.951601 6.147655 36 H 6.854837 8.906489 3.349886 7.715602 8.155450 37 H 6.854159 9.074195 4.072062 5.636176 8.050529 38 H 8.051613 10.284216 5.836263 3.489734 9.077071 39 H 6.624410 8.657124 4.892296 3.495329 7.464963 40 H 5.116495 7.192007 2.522987 5.650663 6.193235 41 H 4.220675 4.536699 4.938849 10.734995 4.603699 42 H 7.176381 6.293402 8.290120 14.946735 7.191803 43 H 6.756012 6.158011 7.454994 14.721722 7.036091 44 H 3.256078 3.965135 4.097909 10.996652 4.117077 45 H 2.505638 4.183675 2.765109 9.240772 3.738090 46 H 5.633486 6.950991 2.992130 9.638385 6.657042 47 H 6.632156 7.925063 3.468081 10.535670 7.739740 48 H 6.093882 6.953587 4.181054 11.328296 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380770 1.554422 0.000000 14 C 4.800024 2.546264 1.566549 0.000000 15 C 5.893158 3.919597 2.562770 1.534369 0.000000 16 C 5.448397 2.969382 2.523619 1.504073 2.481474 17 C 7.207544 4.788048 4.820371 3.915443 4.674777 18 C 6.663416 4.388045 4.275890 3.671874 4.348121 19 C 10.363222 8.982040 8.942460 8.924287 9.262586 20 C 7.374445 5.370973 5.290829 4.935187 5.478705 21 C 8.360739 6.411535 6.534535 6.147674 6.770327 22 C 9.239587 7.494085 7.602968 7.346217 7.885102 23 C 9.244099 7.690569 7.641200 7.546569 7.933387 24 C 8.359651 6.847526 6.610527 6.601119 6.869890 25 C 7.383651 5.647304 5.354029 5.238794 5.560059 26 C 3.315884 2.517345 1.524932 2.537688 2.999557 27 C 3.720885 3.583575 2.533517 3.623670 3.667296 28 C 4.394320 4.725593 3.809221 4.771752 4.661050 29 C 4.718636 5.085634 4.353148 5.125934 5.099757 30 C 4.399861 4.398148 3.851319 4.424138 4.640656 31 C 3.705008 3.113844 2.564702 3.126796 3.619006 32 H 3.129434 4.454286 5.221557 6.625902 7.631911 33 H 1.081144 2.864366 3.580401 4.879151 5.915467 34 H 4.344722 2.648712 1.923964 2.492210 3.091432 35 H 4.927429 2.742121 2.169523 1.093772 2.155367 36 H 8.127181 5.746362 5.879656 4.951702 5.673929 37 H 8.601260 6.559578 6.823060 6.313068 7.049342 38 H 10.075610 8.354256 8.564260 8.277797 8.865033 39 H 8.610489 7.307337 6.953819 7.077698 7.211259 40 H 6.835783 5.160793 4.637887 4.613592 4.786162 41 H 3.990233 3.820514 2.723188 3.863753 3.820308 42 H 5.551925 6.133626 5.436981 6.177052 6.064179 43 H 5.055980 5.079277 4.700473 5.098558 5.353199 44 H 2.733998 1.091549 2.188623 2.822701 4.232414 45 H 3.304060 1.091520 2.178086 2.726736 4.173004 46 H 6.061660 4.221147 2.782395 2.168442 1.092262 47 H 6.849405 4.714380 3.515381 2.173113 1.093193 48 H 5.880347 4.242620 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741726 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723012 3.030481 2.503264 3.718677 1.402651 22 C 5.979324 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943372 3.764117 2.453886 2.424551 25 C 4.160131 3.762905 2.486296 3.720413 1.401997 26 C 3.865436 6.248523 5.762349 10.310600 6.773350 27 C 4.875123 7.242417 6.562525 10.548839 7.383018 28 C 6.130001 8.534817 7.915336 11.885303 8.763145 29 C 6.579081 8.991342 8.559664 12.933000 9.558444 30 C 5.873203 8.218322 7.969408 12.749341 9.103674 31 C 4.531129 6.856130 6.616174 11.506442 7.774181 32 H 6.739204 7.892367 7.007159 8.846679 7.095151 33 H 5.737072 7.636471 7.222889 11.284387 8.080431 34 H 2.451355 4.203043 3.188337 7.116479 3.797054 35 H 2.118917 4.261198 4.332078 9.806404 5.702900 36 H 3.492957 1.080457 2.214748 6.607003 2.939206 37 H 4.829253 2.744022 2.729613 4.584264 2.162366 38 H 6.867876 5.072475 4.649563 2.673110 3.408425 39 H 6.186139 5.882493 4.633886 2.675497 3.408149 40 H 3.779940 4.031999 2.685357 4.595207 2.151085 41 H 4.892654 7.141393 6.285172 9.786043 6.919144 42 H 7.643615 10.058196 9.636309 13.951347 10.629038 43 H 6.517486 8.776752 8.669511 13.641704 9.878476 44 H 3.392981 5.151514 5.020598 9.902090 6.142456 45 H 2.547954 3.918379 3.536904 8.147962 4.488105 46 H 2.767530 4.802922 4.192385 8.574526 5.087282 47 H 2.691523 4.483820 4.393683 9.426431 5.577414 48 H 3.436165 5.707986 5.404842 10.243092 6.527676 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044093 9.088126 9.048111 7.941222 6.728599 27 C 8.712919 9.623837 9.384619 8.164770 7.077456 28 C 10.096303 11.007784 10.744719 9.503127 8.439632 29 C 10.855131 11.866334 11.729837 10.542848 9.397994 30 C 10.334863 11.445721 11.471799 10.379202 9.145874 31 C 8.979924 10.114261 10.201104 9.160502 7.895960 32 H 7.857819 8.307030 8.049490 7.297366 6.790256 33 H 9.097073 10.058942 10.116482 9.211552 8.156672 34 H 5.123354 6.016238 5.864044 4.747901 3.558928 35 H 6.803952 8.074515 8.405416 7.547602 6.172038 36 H 2.933188 4.252978 5.274878 5.285299 4.288605 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266556 9.062851 8.692451 7.421068 6.435036 42 H 11.932649 12.932957 12.767778 11.560268 10.437069 43 H 11.063156 12.226247 12.335524 11.288836 10.022838 44 H 7.105372 8.265368 8.581990 7.805213 6.567988 45 H 5.426013 6.531229 6.837136 6.119683 4.926684 46 H 6.445123 7.430904 7.308486 6.148836 4.919214 47 H 6.777134 7.930994 8.083283 7.115122 5.804310 48 H 7.833739 8.935994 8.936168 7.821944 6.540022 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662979 5.659337 6.498409 7.268840 7.272444 33 H 3.142709 3.632316 4.046997 4.067668 3.625138 34 H 3.196989 3.610475 4.996079 5.879204 5.637321 35 H 2.762479 4.040981 4.999061 5.054660 4.101398 36 H 7.302289 8.318353 9.605451 10.031004 9.213101 37 H 8.343045 9.152867 10.522986 11.167872 10.523233 38 H 10.065570 10.646656 12.032753 12.861847 12.395186 39 H 8.167425 8.206766 9.491438 10.623763 10.601627 40 H 5.910735 6.143580 7.483073 8.490385 8.330103 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979118 4.917232 4.973659 4.041815 45 H 3.462085 4.492249 5.717550 6.138234 5.431569 46 H 3.323467 3.655332 4.737612 5.442788 5.225403 47 H 4.009568 4.729382 5.642827 5.963887 5.409973 48 H 2.667218 3.192920 3.930890 4.239362 3.851914 31 32 33 34 35 31 C 0.000000 32 H 6.520188 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965041 4.924320 0.000000 35 H 2.829778 7.123277 4.806224 3.493010 0.000000 36 H 7.853217 8.691305 8.563099 5.244602 5.204531 37 H 9.145319 8.307503 9.275622 5.649953 6.815980 38 H 11.047883 9.056117 10.900379 7.038771 8.943676 39 H 9.459619 7.360717 9.483852 5.034959 8.086730 40 H 7.139320 6.438388 7.566536 2.776356 5.629822 41 H 3.369205 5.305068 4.174145 3.167979 4.521601 42 H 3.390748 8.057221 4.834888 6.932912 6.062097 43 H 2.135870 8.064429 4.148550 6.558733 4.572881 44 H 2.799369 5.152824 2.701384 3.637386 2.573020 45 H 4.103266 4.585098 3.798311 2.551289 3.016217 46 H 4.249014 7.400537 6.235323 2.668200 3.062461 47 H 4.431188 8.584757 6.843717 3.903109 2.516863 48 H 3.068434 7.892878 5.739114 3.761149 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315941 0.000000 38 H 4.714948 2.459013 0.000000 39 H 6.299195 4.958234 4.302894 0.000000 40 H 4.759170 4.298848 4.957968 2.474825 0.000000 41 H 8.218410 8.817418 10.107304 7.361399 5.456747 42 H 11.093869 12.251131 13.933730 11.599985 9.509233 43 H 9.721995 11.168126 13.144398 11.563656 9.248805 44 H 6.043245 7.113438 9.072564 8.321527 6.124890 45 H 4.824376 5.521376 7.348670 6.694406 4.615344 46 H 5.814199 6.882559 8.457418 6.374070 4.037194 47 H 5.374120 6.966555 8.862229 7.532009 5.144438 48 H 6.704066 8.114122 9.926235 8.087097 5.700891 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973438 4.521667 0.000000 45 H 4.568170 7.197295 6.080687 1.773292 0.000000 46 H 3.496248 6.398243 6.060294 4.768121 4.402128 47 H 4.898808 6.878391 5.989542 4.921026 4.819254 48 H 3.556967 5.136670 4.548890 4.420032 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730127307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000022 0.000015 -0.000021 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3625 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1100 307. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000015 -0.000000830 -0.000000671 2 9 0.000000034 -0.000000055 -0.000000062 3 9 0.000000795 0.000001247 0.000000527 4 8 0.000000196 0.000000293 0.000000142 5 7 -0.000000302 -0.000000166 0.000000952 6 7 -0.000000632 0.000000430 0.000000596 7 7 -0.000000332 0.000000563 0.000001197 8 7 -0.000000039 -0.000000168 -0.000000563 9 7 -0.000000376 -0.000000273 -0.000000069 10 6 -0.000000924 0.000000499 0.000000863 11 6 -0.000000459 0.000000625 0.000000637 12 6 -0.000000353 0.000000150 0.000000264 13 6 0.000000157 -0.000000249 0.000000017 14 6 0.000000144 -0.000000154 -0.000000280 15 6 0.000000635 0.000000003 -0.000000506 16 6 0.000000186 -0.000000537 -0.000000313 17 6 -0.000000444 -0.000000910 -0.000000584 18 6 -0.000000059 -0.000000528 -0.000000590 19 6 -0.000000434 -0.000000271 -0.000000236 20 6 -0.000000138 -0.000000547 -0.000000356 21 6 -0.000000409 -0.000000871 -0.000000138 22 6 -0.000000446 -0.000000753 -0.000000356 23 6 -0.000000110 -0.000000490 -0.000000150 24 6 0.000000061 -0.000000193 0.000000080 25 6 0.000000133 -0.000000187 -0.000000312 26 6 0.000000216 0.000000443 0.000000136 27 6 0.000000493 0.000000690 0.000000287 28 6 0.000000776 0.000000869 0.000000275 29 6 0.000000547 0.000000841 0.000000318 30 6 0.000000340 0.000000511 0.000000177 31 6 0.000000242 0.000000234 0.000000026 32 1 -0.000000862 0.000000606 0.000001125 33 1 -0.000000561 0.000000463 0.000000587 34 1 0.000000141 0.000000187 -0.000000008 35 1 0.000000178 -0.000000298 -0.000000386 36 1 -0.000000429 -0.000001126 -0.000000739 37 1 -0.000000593 -0.000001084 -0.000000508 38 1 -0.000000679 -0.000000942 -0.000000408 39 1 0.000000114 0.000000143 -0.000000061 40 1 0.000000234 -0.000000003 -0.000000173 41 1 0.000000507 0.000000770 0.000000327 42 1 0.000000720 0.000001007 0.000000342 43 1 0.000000355 0.000000392 0.000000081 44 1 -0.000000439 -0.000000131 0.000000176 45 1 -0.000000428 -0.000000237 0.000000067 46 1 0.000000731 0.000000120 -0.000000452 47 1 0.000000764 -0.000000215 -0.000000787 48 1 0.000000765 0.000000133 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001247 RMS 0.000000506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000076 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 38 DE= 3.09D-11 DEPred=-1.88D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00250 0.00306 0.00334 0.00747 Eigenvalues --- 0.00815 0.00969 0.01368 0.01565 0.01626 Eigenvalues --- 0.01794 0.01881 0.02014 0.02061 0.02068 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02184 Eigenvalues --- 0.02193 0.02203 0.02208 0.02225 0.02232 Eigenvalues --- 0.02237 0.02251 0.02260 0.02264 0.02347 Eigenvalues --- 0.02388 0.02464 0.02521 0.03101 0.04429 Eigenvalues --- 0.04675 0.04863 0.05172 0.05365 0.05556 Eigenvalues --- 0.05612 0.05962 0.06345 0.06523 0.07240 Eigenvalues --- 0.07319 0.08301 0.08650 0.09638 0.12724 Eigenvalues --- 0.14897 0.15620 0.15843 0.15927 0.15967 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16012 Eigenvalues --- 0.16028 0.16079 0.16147 0.16661 0.18594 Eigenvalues --- 0.19083 0.19759 0.20891 0.21776 0.21973 Eigenvalues --- 0.22176 0.22874 0.22977 0.23407 0.23630 Eigenvalues --- 0.23907 0.24262 0.24669 0.24922 0.24985 Eigenvalues --- 0.25033 0.25096 0.25118 0.25838 0.26671 Eigenvalues --- 0.27845 0.28981 0.29575 0.30015 0.31165 Eigenvalues --- 0.31384 0.33284 0.33827 0.34442 0.34529 Eigenvalues --- 0.34612 0.34676 0.34802 0.35001 0.35331 Eigenvalues --- 0.35416 0.35447 0.35461 0.35490 0.35504 Eigenvalues --- 0.35678 0.35873 0.35991 0.36136 0.36188 Eigenvalues --- 0.38447 0.39356 0.41133 0.41762 0.42390 Eigenvalues --- 0.42907 0.44390 0.45359 0.45775 0.46223 Eigenvalues --- 0.46664 0.46880 0.47207 0.47535 0.47666 Eigenvalues --- 0.48005 0.48487 0.49588 0.50689 0.52253 Eigenvalues --- 0.53102 0.54097 0.54323 0.56021 0.59155 Eigenvalues --- 0.63274 0.66169 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.13083690D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32812 0.67188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 -0.00000 0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 -0.00000 0.00000 -0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 -0.00000 0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 0.00000 2.54590 R9 2.72902 0.00000 0.00000 -0.00000 0.00000 2.72902 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 0.00000 -0.00000 2.56647 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93743 R19 2.06273 0.00000 -0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 -0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 -0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 0.00000 2.06693 R26 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 -0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 -0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 0.00000 2.62925 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61821 0.00000 -0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 -0.00000 0.00000 1.56342 A2 1.86149 -0.00000 -0.00000 0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 0.00000 0.00000 -0.00000 0.00000 2.26267 A6 1.78603 0.00000 -0.00000 0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 -0.00000 0.00000 -0.00000 0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 -0.00000 0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 -0.00000 0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 -0.00000 0.00000 2.20833 A15 1.96925 -0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90212 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 -0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 0.00000 -0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92569 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 0.00000 -0.00000 0.00000 -0.00000 1.90841 A25 1.91402 -0.00000 -0.00000 0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A27 1.94549 -0.00000 -0.00000 0.00000 -0.00000 1.94549 A28 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A29 1.88417 0.00000 -0.00000 0.00000 -0.00000 1.88417 A30 1.91124 -0.00000 -0.00000 0.00000 -0.00000 1.91124 A31 1.90311 0.00000 -0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 -0.00000 -0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 0.00000 -0.00000 0.00000 -0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 0.00000 1.92802 A35 1.93055 -0.00000 0.00000 -0.00000 0.00000 1.93055 A36 1.89718 0.00000 -0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A38 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 0.00000 -0.00000 0.00000 -0.00000 1.98143 A40 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 -0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 -0.00000 0.00000 -0.00000 0.00000 1.92832 A43 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10725 A44 2.24730 0.00000 0.00000 0.00000 0.00000 2.24730 A45 1.98959 -0.00000 -0.00000 0.00000 -0.00000 1.98959 A46 2.08835 -0.00000 -0.00000 0.00000 -0.00000 2.08835 A47 2.20513 0.00000 0.00000 -0.00000 0.00000 2.20513 A48 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09317 0.00000 0.00000 -0.00000 0.00000 2.09318 A50 2.07376 -0.00000 -0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 -0.00000 0.00000 -0.00000 0.00000 2.10923 A52 2.09758 0.00000 0.00000 -0.00000 0.00000 2.09758 A53 2.07620 0.00000 -0.00000 0.00000 -0.00000 2.07620 A54 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A55 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A56 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A57 2.09451 -0.00000 -0.00000 -0.00000 -0.00000 2.09451 A58 2.09728 -0.00000 0.00000 -0.00000 0.00000 2.09728 A59 2.09139 0.00000 -0.00000 0.00000 -0.00000 2.09139 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A64 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09303 -0.00000 -0.00000 0.00000 -0.00000 2.09303 A66 2.09896 -0.00000 -0.00000 0.00000 -0.00000 2.09896 A67 2.14172 0.00000 0.00000 -0.00000 0.00000 2.14172 A68 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 A69 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08552 -0.00000 -0.00000 0.00000 -0.00000 2.08552 A71 2.10239 0.00000 0.00000 -0.00000 0.00000 2.10239 A72 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13569 -0.00000 -0.00000 0.00000 -0.00000 2.13569 A75 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A76 2.09896 -0.00000 -0.00000 0.00000 -0.00000 2.09896 A77 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A78 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A79 2.12045 -0.00000 -0.00000 0.00000 -0.00000 2.12045 A80 2.08047 0.00000 0.00000 -0.00000 0.00000 2.08048 A81 2.08406 -0.00000 -0.00000 -0.00000 -0.00000 2.08406 A82 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A83 2.14752 0.00000 -0.00000 0.00000 -0.00000 2.14752 A84 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 A85 3.14355 -0.00000 -0.00000 0.00000 -0.00000 3.14355 D1 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D2 3.11722 -0.00000 -0.00000 0.00000 -0.00000 3.11722 D3 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D4 -3.10997 0.00000 -0.00000 -0.00000 -0.00000 -3.10998 D5 1.23881 0.00000 -0.00000 0.00000 -0.00000 1.23881 D6 -0.86812 -0.00000 -0.00000 0.00000 -0.00000 -0.86813 D7 -2.96493 -0.00000 -0.00001 0.00000 -0.00000 -2.96494 D8 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D9 3.11199 -0.00000 -0.00000 0.00000 -0.00000 3.11199 D10 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D11 -3.13732 -0.00000 0.00000 -0.00000 0.00000 -3.13732 D12 -3.10966 0.00000 0.00000 -0.00000 0.00000 -3.10966 D13 0.04041 0.00000 0.00000 0.00000 0.00000 0.04041 D14 -1.58114 -0.00000 -0.00001 0.00000 -0.00000 -1.58115 D15 2.55533 -0.00000 -0.00001 0.00000 -0.00001 2.55533 D16 0.51490 -0.00000 -0.00001 0.00000 -0.00001 0.51489 D17 1.52086 -0.00000 -0.00001 0.00000 -0.00001 1.52086 D18 -0.62585 -0.00000 -0.00001 0.00000 -0.00001 -0.62585 D19 -2.66628 -0.00000 -0.00001 0.00000 -0.00001 -2.66629 D20 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00052 D21 3.13352 0.00000 0.00000 -0.00000 0.00000 3.13352 D22 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D23 -3.13579 0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00357 -0.00000 -0.00000 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D115 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D116 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D117 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 -0.00000 0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.398703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962255 7.976451 6.689523 2 9 0 -2.018755 10.803920 2.789792 3 9 0 2.369894 9.382485 -0.061242 4 8 0 1.086276 8.435722 4.455817 5 7 0 1.114157 11.200276 5.100157 6 7 0 2.096290 10.928753 5.985912 7 7 0 2.723686 12.599134 4.592850 8 7 0 -0.483929 7.381201 6.490537 9 7 0 3.759252 4.203551 11.984448 10 6 0 3.034991 11.792267 5.640009 11 6 0 1.507085 12.193457 4.279037 12 6 0 -0.113061 10.439066 5.103833 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348504 8.336357 4.371879 15 6 0 -1.354754 7.108753 3.451423 16 6 0 -1.468041 7.891198 5.803584 17 6 0 -2.180926 7.281028 8.049384 18 6 0 -0.860357 7.035509 7.770727 19 6 0 2.978636 4.687955 11.271730 20 6 0 0.126796 6.442309 8.683741 21 6 0 -0.106245 6.378179 10.065410 22 6 0 0.822681 5.802348 10.916473 23 6 0 2.016652 5.281950 10.396582 24 6 0 2.264929 5.349415 9.019031 25 6 0 1.326723 5.924617 8.176035 26 6 0 0.058435 9.651185 2.719120 27 6 0 1.176152 9.303337 1.958987 28 6 0 1.283457 9.733286 0.644816 29 6 0 0.309813 10.510779 0.036319 30 6 0 -0.809802 10.865623 0.782225 31 6 0 -0.914503 10.434892 2.094897 32 1 0 3.977121 11.845144 6.168735 33 1 0 0.882173 12.584836 3.488355 34 1 0 0.932557 8.015379 5.323115 35 1 0 -2.212063 8.964410 4.134916 36 1 0 -2.731005 7.073110 8.955790 37 1 0 -1.014155 6.798698 10.485697 38 1 0 0.635778 5.759876 11.984132 39 1 0 3.189459 4.948602 8.617317 40 1 0 1.514697 5.971205 7.109270 41 1 0 1.956933 8.699799 2.404500 42 1 0 0.428937 10.828491 -0.993375 43 1 0 -1.603650 11.471437 0.359215 44 1 0 -0.937717 11.093536 4.815578 45 1 0 -0.268806 10.114819 6.134378 46 1 0 -0.466705 6.498854 3.631504 47 1 0 -2.242591 6.497899 3.634925 48 1 0 -1.359714 7.414543 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908429 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434728 3.912803 5.614381 2.838786 0.000000 6 N 5.899155 5.211944 6.247709 3.094595 1.350138 7 N 7.622018 5.381873 5.668559 4.475923 2.191973 8 N 2.556564 5.269366 7.421270 2.778065 4.367192 9 N 9.351453 12.707948 13.185231 9.040816 10.165832 10 C 7.185325 5.885653 6.225243 4.057855 2.081225 11 C 6.600650 4.071881 5.242520 3.785354 1.347234 12 C 4.086170 3.019864 5.827472 2.423163 1.444133 13 C 4.035596 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717828 3.812206 5.601935 2.954366 5.055136 16 C 1.739205 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332486 9.534586 4.992158 5.908977 18 C 2.544082 6.352365 8.791050 4.091284 5.326907 19 C 8.191765 11.589747 12.281915 8.005214 9.163783 20 C 3.984060 7.639743 9.494780 4.771754 6.037814 21 C 4.701902 8.728087 10.849248 6.092874 7.028210 22 C 6.076149 9.956528 11.649956 6.981706 7.940537 23 C 6.766989 10.229366 11.238560 6.790034 7.993322 24 C 6.296934 9.322285 9.936198 5.633599 7.135434 25 C 4.981473 8.000715 8.994320 4.494829 6.110547 26 C 5.262452 2.376660 3.625666 2.355828 3.030440 27 C 6.423785 3.626213 2.347894 2.644805 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835456 3.617979 2.350851 4.943756 5.173474 30 C 6.919287 2.344291 3.608545 4.795290 4.739003 31 C 5.598911 1.355888 4.067402 3.684255 3.705788 32 H 7.961969 6.960743 6.889156 4.786985 3.123184 33 H 6.801788 3.474915 5.006795 4.265301 2.137459 34 H 4.127730 4.785806 5.738136 0.975973 3.197852 35 H 2.839871 2.287034 6.227106 3.355820 4.122441 36 H 2.450605 7.241945 10.614105 6.056244 6.832618 37 H 4.426414 8.733727 11.373903 6.591746 7.273764 38 H 6.774359 10.817801 12.697302 8.002414 8.787259 39 H 7.122349 9.765772 9.780000 5.822497 7.467310 40 H 4.923445 7.382298 7.986516 3.646670 5.616062 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869117 4.506013 2.593669 5.987582 6.143198 43 H 7.357549 2.554524 4.508830 5.764843 5.471429 44 H 4.162528 2.314375 6.136070 3.360052 2.074263 45 H 3.483600 3.837114 6.773829 2.733712 2.039710 46 H 4.214563 4.653057 5.477043 2.615856 5.172953 47 H 3.469092 4.393879 6.577044 3.938321 5.960454 48 H 4.611248 3.474524 4.883864 3.352960 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415575 6.412241 0.000000 9 N 9.163854 11.233607 7.634467 0.000000 10 C 1.321539 1.358118 5.706461 9.917917 0.000000 11 C 2.204555 1.320292 5.657975 11.326262 2.085112 12 C 2.428804 3.601962 3.378022 10.060781 3.468266 13 C 3.305004 4.412885 2.977362 10.027331 4.294566 14 C 4.603501 5.899392 2.479622 10.055867 5.724202 15 C 5.738095 6.934033 3.173134 10.363675 6.781966 16 C 4.686623 6.418809 1.304024 8.895302 5.960066 17 C 5.988187 8.017798 2.306477 7.761527 7.304940 18 C 5.204294 7.341538 1.378436 6.864125 6.506953 19 C 8.225933 10.356601 6.488661 1.162745 9.065909 20 C 5.593332 7.834903 2.462649 5.394575 6.807639 21 C 6.496244 8.755438 3.732079 4.832575 7.665760 22 C 7.225825 9.476198 4.877388 3.510010 8.283389 23 C 7.165663 9.366129 5.090868 2.592473 8.126883 24 C 6.352736 8.506465 4.251782 3.512791 7.315813 25 C 5.516362 7.703239 2.870714 4.835625 6.616565 26 C 4.056718 4.393726 4.435152 11.367456 4.687826 27 C 4.439004 4.493815 5.194750 11.540801 4.816636 28 C 5.533276 5.086681 6.544342 12.856702 5.679721 29 C 6.226063 5.563271 7.216732 13.944086 6.361615 30 C 5.960513 5.478272 6.695687 13.811200 6.264117 31 C 4.944570 4.915296 5.369551 12.588757 5.478027 32 H 2.100172 2.150119 6.319123 9.605412 1.081645 33 H 3.233340 2.147391 6.160938 12.276283 3.145220 34 H 3.206450 4.975162 1.942033 8.178850 4.334228 35 H 5.083968 6.146750 3.322944 10.951600 6.147654 36 H 6.854847 8.906505 3.349887 7.715606 8.155461 37 H 6.854217 9.074258 4.072070 5.636174 8.050591 38 H 8.051648 10.284253 5.836268 3.489733 9.077107 39 H 6.624313 8.657015 4.892291 3.495330 7.464850 40 H 5.116392 7.191902 2.522979 5.650662 6.193124 41 H 4.220683 4.536694 4.938847 10.734990 4.603703 42 H 7.176389 6.293406 8.290119 14.946729 7.191812 43 H 6.756018 6.158019 7.454993 14.721716 7.036100 44 H 3.256077 3.965137 4.097908 10.996641 4.117077 45 H 2.505636 4.183675 2.765103 9.240760 3.738089 46 H 5.633488 6.950986 2.992141 9.638402 6.657041 47 H 6.632156 7.925061 3.468088 10.535686 7.739739 48 H 6.093886 6.953587 4.181061 11.328310 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380768 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893155 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523620 1.504073 2.481474 17 C 7.207558 4.788061 4.820377 3.915442 4.674771 18 C 6.663416 4.388049 4.275891 3.671875 4.348124 19 C 10.363194 8.982028 8.942454 8.924288 9.262598 20 C 7.374437 5.370971 5.290828 4.935188 5.478712 21 C 8.360765 6.411559 6.534550 6.147680 6.770327 22 C 9.239602 7.494101 7.602978 7.346221 7.885106 23 C 9.244076 7.690560 7.641196 7.546570 7.933398 24 C 8.359592 6.847493 6.610507 6.601116 6.869908 25 C 7.383595 5.647270 5.354008 5.238791 5.560077 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720879 3.583575 2.533517 3.623670 3.667294 28 C 4.394316 4.725593 3.809221 4.771753 4.661048 29 C 4.718635 5.085633 4.353148 5.125934 5.099755 30 C 4.399864 4.398147 3.851319 4.424138 4.640653 31 C 3.705011 3.113844 2.564702 3.126796 3.619003 32 H 3.129434 4.454286 5.221558 6.625901 7.631911 33 H 1.081144 2.864366 3.580397 4.879151 5.915462 34 H 4.344711 2.648709 1.923963 2.492211 3.091438 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127199 5.746377 5.879661 4.951701 5.673922 37 H 8.601320 6.559627 6.823089 6.313078 7.049337 38 H 10.075646 8.354286 8.564278 8.277803 8.865033 39 H 8.610400 7.307285 6.953788 7.077693 7.211282 40 H 6.835693 5.160732 4.637848 4.613586 4.786189 41 H 3.990225 3.820514 2.723187 3.863752 3.820307 42 H 5.551924 6.133626 5.436981 6.177052 6.064176 43 H 5.055985 5.079276 4.700473 5.098558 5.353196 44 H 2.734001 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061654 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723015 3.030478 2.503265 3.718676 1.402651 22 C 5.979326 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543900 4.943376 3.764118 2.453886 2.424551 25 C 4.160129 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310595 6.773349 27 C 4.875122 7.242419 6.562526 10.548833 7.383017 28 C 6.130001 8.534819 7.915337 11.885298 8.763145 29 C 6.579082 8.991345 8.559666 12.932995 9.558444 30 C 5.873204 8.218327 7.969410 12.749336 9.103673 31 C 4.531130 6.856136 6.616176 11.506436 7.774180 32 H 6.739200 7.892372 7.007151 8.846632 7.095131 33 H 5.737076 7.636488 7.222892 11.284362 8.080425 34 H 2.451355 4.203045 3.188337 7.116475 3.797052 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607007 2.939208 37 H 4.829260 2.744015 2.729614 4.584263 2.162367 38 H 6.867879 5.072471 4.649563 2.673110 3.408425 39 H 6.186135 5.882499 4.633886 2.675498 3.408149 40 H 3.779936 4.032007 2.685358 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786038 6.919142 42 H 7.643616 10.058199 9.636311 13.951342 10.629038 43 H 6.517488 8.776757 8.669513 13.641699 9.878476 44 H 3.392988 5.151532 5.020605 9.902080 6.142457 45 H 2.547956 3.918394 3.536908 8.147952 4.488104 46 H 2.767531 4.802917 4.192390 8.574543 5.087292 47 H 2.691522 4.483809 4.393684 9.426447 5.577421 48 H 3.436165 5.707981 5.404845 10.243105 6.527682 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044107 9.088136 9.048107 7.941204 6.728580 27 C 8.712932 9.623847 9.384615 8.164751 7.077437 28 C 10.096316 11.007794 10.744715 9.503110 8.439615 29 C 10.855144 11.866344 11.729834 10.542831 9.397977 30 C 10.334876 11.445731 11.471796 10.379186 9.145857 31 C 8.979937 10.114271 10.201100 9.160485 7.895943 32 H 7.857841 8.307039 8.049450 7.297279 6.790177 33 H 9.097100 10.058958 10.116462 9.211499 8.156623 34 H 5.123368 6.016248 5.864040 4.747881 3.558905 35 H 6.803956 8.074518 8.405415 7.547597 6.172033 36 H 2.933182 4.252976 5.274882 5.285308 4.288614 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266569 9.062861 8.692447 7.421049 6.435016 42 H 11.932662 12.932967 12.767775 11.560252 10.437053 43 H 11.063169 12.226257 12.335520 11.288820 10.022823 44 H 7.105397 8.265386 8.581983 7.805183 6.567959 45 H 5.426040 6.531247 6.837128 6.119649 4.926649 46 H 6.445125 7.430910 7.308502 6.148860 4.919237 47 H 6.777127 7.930992 8.083296 7.115149 5.804337 48 H 7.833741 8.935999 8.936180 7.821960 6.540038 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662985 5.659345 6.498419 7.268851 7.272454 33 H 3.142702 3.632304 4.046984 4.067660 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999063 5.054662 4.101400 36 H 7.302294 8.318355 9.605453 10.031007 9.213106 37 H 8.343072 9.152893 10.523012 11.167898 10.523260 38 H 10.065588 10.646674 12.032771 12.861865 12.395204 39 H 8.167394 8.206734 9.491408 10.623733 10.601599 40 H 5.910700 6.143544 7.483040 8.490354 8.330073 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492249 5.717551 6.138234 5.431568 46 H 3.323463 3.655327 4.737607 5.442783 5.225397 47 H 4.009567 4.729382 5.642827 5.963886 5.409971 48 H 2.667217 3.192921 3.930890 4.239360 3.851910 31 32 33 34 35 31 C 0.000000 32 H 6.520196 0.000000 33 H 3.129222 4.160563 0.000000 34 H 4.437011 4.965032 4.924310 0.000000 35 H 2.829780 7.123275 4.806227 3.493009 0.000000 36 H 7.853222 8.691314 8.563120 5.244605 5.204531 37 H 9.145346 8.307564 9.275681 5.649979 6.815990 38 H 11.047901 9.056154 10.900415 7.038787 8.943681 39 H 9.459590 7.360589 9.483771 5.034928 8.086723 40 H 7.139289 6.438268 7.566455 2.776308 5.629814 41 H 3.369205 5.305075 4.174130 3.167979 4.521602 42 H 3.390748 8.057233 4.834880 6.932913 6.062099 43 H 2.135870 8.064439 4.148552 6.558733 4.572884 44 H 2.799367 5.152823 2.701389 3.637385 2.573020 45 H 4.103264 4.585096 3.798313 2.551288 3.016212 46 H 4.249009 7.400537 6.235315 2.668208 3.062461 47 H 4.431187 8.584756 6.843715 3.903114 2.516863 48 H 3.068429 7.892882 5.739109 3.761156 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315922 0.000000 38 H 4.714941 2.459012 0.000000 39 H 6.299206 4.958233 4.302894 0.000000 40 H 4.759183 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817443 10.107322 7.361366 5.456708 42 H 11.093872 12.251157 13.933748 11.599956 9.509204 43 H 9.722001 11.168153 13.144416 11.563629 9.248777 44 H 6.043265 7.113489 9.072595 8.321480 6.124838 45 H 4.824394 5.521429 7.348702 6.694355 4.615283 46 H 5.814193 6.882556 8.457420 6.374100 4.037230 47 H 5.374106 6.966535 8.862220 7.532046 5.144482 48 H 6.704058 8.114120 9.926237 8.087118 5.700914 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973435 4.521664 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398237 6.060289 4.768122 4.402130 47 H 4.898807 6.878390 5.989541 4.921028 4.819253 48 H 3.556970 5.136668 4.548885 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732742442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000014 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000090 -0.000000842 -0.000000686 2 9 0.000000040 -0.000000068 -0.000000082 3 9 0.000000838 0.000001243 0.000000499 4 8 0.000000208 0.000000310 0.000000095 5 7 -0.000000462 0.000000389 0.000000324 6 7 -0.000000581 0.000000168 0.000000812 7 7 -0.000000855 0.000000583 0.000000938 8 7 0.000000105 -0.000000386 -0.000000207 9 7 -0.000000256 -0.000000359 0.000000031 10 6 -0.000000572 0.000000540 0.000001020 11 6 -0.000000493 0.000000420 0.000000819 12 6 -0.000000346 -0.000000073 0.000000193 13 6 0.000000090 0.000000155 0.000000021 14 6 0.000000263 -0.000000164 -0.000000364 15 6 0.000000638 -0.000000036 -0.000000537 16 6 -0.000000072 -0.000000332 -0.000000525 17 6 -0.000000124 -0.000000900 -0.000000677 18 6 -0.000000160 -0.000000620 -0.000000315 19 6 -0.000000428 -0.000000274 -0.000000219 20 6 -0.000000181 -0.000000511 -0.000000433 21 6 -0.000000412 -0.000000766 -0.000000446 22 6 -0.000000395 -0.000000746 -0.000000314 23 6 -0.000000208 -0.000000441 -0.000000178 24 6 -0.000000050 -0.000000158 -0.000000116 25 6 0.000000013 -0.000000233 -0.000000152 26 6 0.000000284 0.000000356 0.000000113 27 6 0.000000470 0.000000711 0.000000267 28 6 0.000000607 0.000000932 0.000000368 29 6 0.000000602 0.000000809 0.000000305 30 6 0.000000394 0.000000481 0.000000137 31 6 0.000000238 0.000000254 0.000000078 32 1 -0.000000769 0.000000612 0.000001184 33 1 -0.000000381 0.000000364 0.000000810 34 1 0.000000121 0.000000122 0.000000064 35 1 0.000000152 -0.000000308 -0.000000389 36 1 -0.000000338 -0.000001135 -0.000000795 37 1 -0.000000569 -0.000001012 -0.000000498 38 1 -0.000000640 -0.000000909 -0.000000367 39 1 0.000000111 0.000000078 -0.000000026 40 1 0.000000202 -0.000000032 -0.000000177 41 1 0.000000520 0.000000788 0.000000319 42 1 0.000000712 0.000000997 0.000000374 43 1 0.000000340 0.000000386 0.000000097 44 1 -0.000000371 -0.000000170 0.000000169 45 1 -0.000000443 -0.000000230 0.000000156 46 1 0.000000743 0.000000113 -0.000000450 47 1 0.000000732 -0.000000234 -0.000000772 48 1 0.000000777 0.000000127 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001243 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000036 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 39 DE= -4.50D-11 DEPred=-4.40D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00251 0.00304 0.00334 0.00740 Eigenvalues --- 0.00810 0.00966 0.01379 0.01551 0.01628 Eigenvalues --- 0.01794 0.01880 0.02012 0.02060 0.02067 Eigenvalues --- 0.02129 0.02140 0.02164 0.02174 0.02183 Eigenvalues --- 0.02191 0.02203 0.02208 0.02226 0.02231 Eigenvalues --- 0.02239 0.02251 0.02261 0.02264 0.02346 Eigenvalues --- 0.02385 0.02467 0.02524 0.03102 0.04432 Eigenvalues --- 0.04670 0.04867 0.05135 0.05344 0.05551 Eigenvalues --- 0.05612 0.05933 0.06315 0.06523 0.07218 Eigenvalues --- 0.07258 0.08299 0.08627 0.09627 0.12731 Eigenvalues --- 0.14780 0.15482 0.15841 0.15925 0.15935 Eigenvalues --- 0.15996 0.15999 0.16002 0.16006 0.16010 Eigenvalues --- 0.16017 0.16082 0.16137 0.16646 0.18563 Eigenvalues --- 0.19097 0.19853 0.20918 0.21854 0.21896 Eigenvalues --- 0.22121 0.22824 0.22976 0.23402 0.23618 Eigenvalues --- 0.23895 0.24244 0.24655 0.24888 0.24982 Eigenvalues --- 0.25024 0.25086 0.25106 0.25837 0.26771 Eigenvalues --- 0.27744 0.28983 0.29646 0.29994 0.31102 Eigenvalues --- 0.31455 0.33248 0.33614 0.34434 0.34528 Eigenvalues --- 0.34606 0.34684 0.34799 0.34853 0.35331 Eigenvalues --- 0.35416 0.35450 0.35460 0.35488 0.35499 Eigenvalues --- 0.35673 0.35876 0.35956 0.36112 0.36152 Eigenvalues --- 0.38511 0.39373 0.41002 0.41707 0.42376 Eigenvalues --- 0.42913 0.44396 0.45356 0.45785 0.46312 Eigenvalues --- 0.46578 0.46844 0.46971 0.47538 0.47701 Eigenvalues --- 0.48004 0.48476 0.49605 0.50609 0.52313 Eigenvalues --- 0.53235 0.54147 0.54357 0.55819 0.59101 Eigenvalues --- 0.63070 0.66250 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.15829914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70417 0.29583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 -0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 0.00000 -0.00000 2.54590 R9 2.72902 0.00000 -0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 -0.00000 0.00000 -0.00000 2.60487 R15 2.19727 0.00000 -0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 -0.00000 0.00000 2.04401 R17 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 -0.00000 0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 0.00000 2.96035 R22 2.88170 -0.00000 -0.00000 0.00000 0.00000 2.88170 R23 2.89954 0.00000 -0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 0.00000 -0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 -0.00000 0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 -0.00000 0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 -0.00000 0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 -0.00000 -0.00000 0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 -0.00000 0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 -0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 -0.00000 0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 -0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 -0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 -0.00000 0.00000 0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 -0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 0.00000 2.10656 A5 2.26267 -0.00000 -0.00000 0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 -0.00000 0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 -0.00000 0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 -0.00000 -0.00000 0.00000 0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 -0.00000 0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.771794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962252 7.976456 6.689524 2 9 0 -2.018756 10.803917 2.789790 3 9 0 2.369898 9.382490 -0.061240 4 8 0 1.086278 8.435724 4.455819 5 7 0 1.114153 11.200279 5.100157 6 7 0 2.096287 10.928759 5.985911 7 7 0 2.723677 12.599143 4.592850 8 7 0 -0.483928 7.381198 6.490537 9 7 0 3.759247 4.203540 11.984446 10 6 0 3.034985 11.792276 5.640008 11 6 0 1.507077 12.193463 4.279037 12 6 0 -0.113063 10.439066 5.103833 13 6 0 -0.055377 9.197373 4.170505 14 6 0 -1.348501 8.336355 4.371878 15 6 0 -1.354748 7.108750 3.451424 16 6 0 -1.468039 7.891197 5.803584 17 6 0 -2.180923 7.281033 8.049386 18 6 0 -0.860355 7.035510 7.770728 19 6 0 2.978632 4.687946 11.271729 20 6 0 0.126796 6.442308 8.683741 21 6 0 -0.106237 6.378192 10.065412 22 6 0 0.822687 5.802358 10.916475 23 6 0 2.016650 5.281944 10.396581 24 6 0 2.264920 5.349396 9.019029 25 6 0 1.326716 5.924600 8.176033 26 6 0 0.058436 9.651185 2.719120 27 6 0 1.176154 9.303339 1.958988 28 6 0 1.283459 9.733288 0.644817 29 6 0 0.309814 10.510780 0.036319 30 6 0 -0.809802 10.865621 0.782224 31 6 0 -0.914503 10.434890 2.094897 32 1 0 3.977116 11.845156 6.168733 33 1 0 0.882163 12.584841 3.488356 34 1 0 0.932559 8.015380 5.323115 35 1 0 -2.212062 8.964407 4.134914 36 1 0 -2.731002 7.073118 8.955792 37 1 0 -1.014142 6.798724 10.485700 38 1 0 0.635789 5.759896 11.984135 39 1 0 3.189444 4.948570 8.617313 40 1 0 1.514685 5.971178 7.109266 41 1 0 1.956936 8.699803 2.404501 42 1 0 0.428939 10.828492 -0.993375 43 1 0 -1.603650 11.471434 0.359214 44 1 0 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6.332484 9.534586 4.992158 5.908973 18 C 2.544082 6.352364 8.791050 4.091284 5.326907 19 C 8.191765 11.589748 12.281916 8.005216 9.163791 20 C 3.984060 7.639743 9.494780 4.771754 6.037817 21 C 4.701903 8.728083 10.849245 6.092870 7.028203 22 C 6.076149 9.956525 11.649954 6.981703 7.940533 23 C 6.766988 10.229367 11.238562 6.790035 7.993329 24 C 6.296934 9.322290 9.936203 5.633605 7.135451 25 C 4.981473 8.000720 8.994325 4.494836 6.110564 26 C 5.262450 2.376660 3.625666 2.355828 3.030440 27 C 6.423784 3.626213 2.347894 2.644806 3.670037 28 C 7.592826 4.080660 1.342357 4.030668 4.693696 29 C 7.835454 3.617979 2.350851 4.943756 5.173473 30 C 6.919285 2.344291 3.608545 4.795290 4.739002 31 C 5.598908 1.355889 4.067402 3.684256 3.705786 32 H 7.961965 6.960741 6.889153 4.786987 3.123184 33 H 6.801780 3.474912 5.006799 4.265304 2.137459 34 H 4.127729 4.785806 5.738136 0.975973 3.197854 35 H 2.839871 2.287033 6.227106 3.355820 4.122441 36 H 2.450606 7.241943 10.614105 6.056243 6.832613 37 H 4.426414 8.733719 11.373896 6.591738 7.273748 38 H 6.774359 10.817797 12.697297 8.002408 8.787249 39 H 7.122348 9.765780 9.780009 5.822508 7.467335 40 H 4.923443 7.382306 7.986526 3.646685 5.616089 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869115 4.506013 2.593669 5.987582 6.143197 43 H 7.357547 2.554524 4.508830 5.764843 5.471427 44 H 4.162520 2.314375 6.136071 3.360052 2.074263 45 H 3.483594 3.837114 6.773829 2.733711 2.039711 46 H 4.214567 4.653058 5.477044 2.615856 5.172953 47 H 3.469098 4.393879 6.577044 3.938321 5.960454 48 H 4.611251 3.474525 4.883864 3.352959 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415580 6.412245 0.000000 9 N 9.163866 11.233621 7.634467 0.000000 10 C 1.321539 1.358118 5.706466 9.917932 0.000000 11 C 2.204555 1.320292 5.657978 11.326273 2.085112 12 C 2.428804 3.601962 3.378023 10.060786 3.468266 13 C 3.305005 4.412885 2.977363 10.027333 4.294566 14 C 4.603502 5.899392 2.479622 10.055866 5.724203 15 C 5.738095 6.934033 3.173132 10.363671 6.781967 16 C 4.686624 6.418809 1.304024 8.895302 5.960067 17 C 5.988185 8.017794 2.306477 7.761526 7.304937 18 C 5.204296 7.341540 1.378436 6.864124 6.506956 19 C 8.225944 10.356614 6.488661 1.162745 9.065923 20 C 5.593337 7.834908 2.462649 5.394575 6.807645 21 C 6.496238 8.755431 3.732077 4.832575 7.665754 22 C 7.225822 9.476195 4.877387 3.510010 8.283387 23 C 7.165673 9.366140 5.090868 2.592473 8.126895 24 C 6.352758 8.506489 4.251783 3.512791 7.315839 25 C 5.516383 7.703260 2.870715 4.835625 6.616588 26 C 4.056717 4.393726 4.435153 11.367458 4.687825 27 C 4.439003 4.493816 5.194751 11.540803 4.816635 28 C 5.533274 5.086680 6.544343 12.856704 5.679719 29 C 6.226061 5.563269 7.216733 13.944088 6.361612 30 C 5.960511 5.478270 6.695687 13.811202 6.264115 31 C 4.944568 4.915294 5.369551 12.588759 5.478026 32 H 2.100172 2.150119 6.319128 9.605430 1.081645 33 H 3.233340 2.147391 6.160941 12.276293 3.145220 34 H 3.206453 4.975165 1.942033 8.178852 4.334231 35 H 5.083969 6.146749 3.322944 10.951600 6.147654 36 H 6.854844 8.906500 3.349887 7.715605 8.155458 37 H 6.854200 9.074240 4.072067 5.636175 8.050573 38 H 8.051639 10.284243 5.836266 3.489733 9.077097 39 H 6.624344 8.657050 4.892292 3.495330 7.464886 40 H 5.116425 7.191935 2.522982 5.650662 6.193159 41 H 4.220682 4.536696 4.938848 10.734992 4.603703 42 H 7.176387 6.293404 8.290120 14.946731 7.191809 43 H 6.756016 6.158016 7.454993 14.721718 7.036097 44 H 3.256077 3.965136 4.097908 10.996645 4.117077 45 H 2.505636 4.183675 2.765105 9.240765 3.738089 46 H 5.633489 6.950987 2.992138 9.638397 6.657042 47 H 6.632157 7.925061 3.468086 10.535680 7.739740 48 H 6.093886 6.953587 4.181059 11.328305 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893156 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969385 2.523619 1.504073 2.481474 17 C 7.207554 4.788057 4.820375 3.915443 4.674773 18 C 6.663416 4.388048 4.275891 3.671875 4.348123 19 C 10.363204 8.982032 8.942456 8.924288 9.262594 20 C 7.374440 5.370972 5.290828 4.935187 5.478710 21 C 8.360759 6.411552 6.534546 6.147678 6.770327 22 C 9.239599 7.494097 7.602975 7.346220 7.885104 23 C 9.244084 7.690563 7.641197 7.546569 7.933395 24 C 8.359611 6.847503 6.610513 6.601117 6.869902 25 C 7.383613 5.647281 5.354015 5.238792 5.560071 26 C 3.315883 2.517345 1.524932 2.537688 2.999556 27 C 3.720881 3.583575 2.533517 3.623670 3.667295 28 C 4.394317 4.725593 3.809221 4.771753 4.661049 29 C 4.718635 5.085633 4.353148 5.125934 5.099756 30 C 4.399863 4.398147 3.851319 4.424138 4.640654 31 C 3.705010 3.113844 2.564702 3.126796 3.619004 32 H 3.129434 4.454286 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580398 4.879151 5.915463 34 H 4.344715 2.648710 1.923964 2.492211 3.091437 35 H 4.927430 2.742119 2.169522 1.093772 2.155367 36 H 8.127194 5.746372 5.879660 4.951701 5.673924 37 H 8.601303 6.559613 6.823081 6.313076 7.049339 38 H 10.075636 8.354278 8.564272 8.277802 8.865033 39 H 8.610428 7.307301 6.953797 7.077694 7.211274 40 H 6.835721 5.160751 4.637860 4.613588 4.786181 41 H 3.990228 3.820514 2.723188 3.863752 3.820307 42 H 5.551924 6.133626 5.436981 6.177052 6.064177 43 H 5.055983 5.079276 4.700473 5.098558 5.353197 44 H 2.734000 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061656 4.221148 2.782394 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612761 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723015 3.030479 2.503265 3.718676 1.402651 22 C 5.979325 4.407761 3.774787 2.452798 2.424645 23 C 6.328261 5.208195 4.271680 1.429730 2.802108 24 C 5.543900 4.943375 3.764118 2.453886 2.424551 25 C 4.160129 3.762909 2.486297 3.720413 1.401997 26 C 3.865436 6.248526 5.762350 10.310596 6.773349 27 C 4.875123 7.242419 6.562526 10.548835 7.383018 28 C 6.130001 8.534819 7.915336 11.885299 8.763145 29 C 6.579081 8.991344 8.559665 12.932997 9.558444 30 C 5.873204 8.218325 7.969409 12.749337 9.103674 31 C 4.531130 6.856134 6.616176 11.506438 7.774180 32 H 6.739201 7.892370 7.007154 8.846649 7.095138 33 H 5.737074 7.636482 7.222891 11.284371 8.080428 34 H 2.451355 4.203045 3.188337 7.116476 3.797053 35 H 2.118916 4.261198 4.332078 9.806403 5.702900 36 H 3.492957 1.080457 2.214749 6.607006 2.939208 37 H 4.829258 2.744017 2.729614 4.584263 2.162367 38 H 6.867878 5.072472 4.649563 2.673110 3.408425 39 H 6.186136 5.882497 4.633886 2.675498 3.408149 40 H 3.779937 4.032005 2.685358 4.595206 2.151085 41 H 4.892654 7.141394 6.285172 9.786040 6.919143 42 H 7.643616 10.058198 9.636310 13.951344 10.629038 43 H 6.517488 8.776756 8.669513 13.641701 9.878476 44 H 3.392986 5.151526 5.020603 9.902084 6.142457 45 H 2.547955 3.918390 3.536907 8.147955 4.488105 46 H 2.767531 4.802919 4.192389 8.574537 5.087289 47 H 2.691522 4.483812 4.393683 9.426441 5.577419 48 H 3.436165 5.707983 5.404844 10.243101 6.527680 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044103 9.088134 9.048109 7.941210 6.728586 27 C 8.712928 9.623845 9.384617 8.164757 7.077443 28 C 10.096313 11.007792 10.744717 9.503115 8.439620 29 C 10.855140 11.866341 11.729835 10.542836 9.397982 30 C 10.334872 11.445728 11.471797 10.379191 9.145862 31 C 8.979933 10.114268 10.201102 9.160491 7.895948 32 H 7.857835 8.307038 8.049464 7.297308 6.790203 33 H 9.097093 10.058955 10.116469 9.211516 8.156639 34 H 5.123364 6.016245 5.864041 4.747887 3.558913 35 H 6.803955 8.074517 8.405415 7.547599 6.172035 36 H 2.933184 4.252977 5.274881 5.285305 4.288612 37 H 1.085256 2.133601 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084202 41 H 8.266566 9.062858 8.692449 7.421055 6.435022 42 H 11.932658 12.932965 12.767776 11.560257 10.437059 43 H 11.063166 12.226254 12.335522 11.288825 10.022827 44 H 7.105390 8.265381 8.581985 7.805193 6.567968 45 H 5.426033 6.531242 6.837131 6.119660 4.926660 46 H 6.445125 7.430908 7.308497 6.148853 4.919230 47 H 6.777128 7.930992 8.083292 7.115141 5.804329 48 H 7.833741 8.935997 8.936176 7.821955 6.540033 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662984 5.659344 6.498417 7.268848 7.272451 33 H 3.142704 3.632307 4.046987 4.067661 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302292 8.318355 9.605452 10.031006 9.213105 37 H 8.343064 9.152886 10.523004 11.167890 10.523253 38 H 10.065583 10.646669 12.032765 12.861860 12.395199 39 H 8.167404 8.206744 9.491417 10.623742 10.601607 40 H 5.910710 6.143555 7.483050 8.490364 8.330082 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979117 4.917231 4.973657 4.041813 45 H 3.462085 4.492249 5.717550 6.138234 5.431568 46 H 3.323465 3.655329 4.737609 5.442784 5.225399 47 H 4.009568 4.729382 5.642827 5.963887 5.409972 48 H 2.667218 3.192921 3.930890 4.239361 3.851911 31 32 33 34 35 31 C 0.000000 32 H 6.520193 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965035 4.924313 0.000000 35 H 2.829779 7.123275 4.806226 3.493009 0.000000 36 H 7.853220 8.691311 8.563113 5.244605 5.204531 37 H 9.145338 8.307547 9.275664 5.649971 6.815987 38 H 11.047896 9.056144 10.900405 7.038782 8.943680 39 H 9.459599 7.360630 9.483796 5.034937 8.086725 40 H 7.139299 6.438306 7.566480 2.776323 5.629816 41 H 3.369205 5.305074 4.174134 3.167979 4.521602 42 H 3.390748 8.057230 4.834882 6.932913 6.062098 43 H 2.135870 8.064436 4.148551 6.558733 4.572883 44 H 2.799367 5.152823 2.701388 3.637385 2.573019 45 H 4.103265 4.585096 3.798313 2.551288 3.016213 46 H 4.249011 7.400539 6.235317 2.668206 3.062461 47 H 4.431187 8.584757 6.843715 3.903112 2.516863 48 H 3.068430 7.892881 5.739110 3.761154 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315927 0.000000 38 H 4.714943 2.459012 0.000000 39 H 6.299203 4.958233 4.302894 0.000000 40 H 4.759179 4.298849 4.957967 2.474824 0.000000 41 H 8.218411 8.817436 10.107317 7.361376 5.456720 42 H 11.093871 12.251149 13.933743 11.599965 9.509213 43 H 9.721999 11.168145 13.144411 11.563637 9.248786 44 H 6.043258 7.113474 9.072587 8.321494 6.124854 45 H 4.824388 5.521413 7.348693 6.694371 4.615302 46 H 5.814196 6.882557 8.457419 6.374091 4.037219 47 H 5.374110 6.966541 8.862222 7.532034 5.144468 48 H 6.704061 8.114121 9.926236 8.087111 5.700907 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973436 4.521665 0.000000 45 H 4.568171 7.197294 6.080686 1.773292 0.000000 46 H 3.496245 6.398239 6.060290 4.768122 4.402129 47 H 4.898807 6.878391 5.989541 4.921027 4.819253 48 H 3.556969 5.136669 4.548886 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2731680466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000844 -0.000000666 2 9 0.000000033 -0.000000061 -0.000000082 3 9 0.000000839 0.000001240 0.000000497 4 8 0.000000208 0.000000306 0.000000116 5 7 -0.000000498 0.000000215 0.000000608 6 7 -0.000000559 0.000000261 0.000000651 7 7 -0.000000626 0.000000636 0.000001103 8 7 0.000000044 -0.000000316 -0.000000329 9 7 -0.000000346 -0.000000299 -0.000000049 10 6 -0.000000695 0.000000511 0.000000970 11 6 -0.000000489 0.000000360 0.000000730 12 6 -0.000000318 -0.000000027 0.000000214 13 6 0.000000095 0.000000124 0.000000025 14 6 0.000000241 -0.000000169 -0.000000341 15 6 0.000000650 -0.000000024 -0.000000517 16 6 0.000000083 -0.000000431 -0.000000396 17 6 -0.000000227 -0.000000895 -0.000000654 18 6 -0.000000130 -0.000000580 -0.000000454 19 6 -0.000000191 -0.000000418 -0.000000009 20 6 -0.000000180 -0.000000528 -0.000000351 21 6 -0.000000419 -0.000000783 -0.000000414 22 6 -0.000000521 -0.000000702 -0.000000317 23 6 -0.000000275 -0.000000404 -0.000000196 24 6 -0.000000001 -0.000000152 -0.000000185 25 6 -0.000000004 -0.000000195 -0.000000238 26 6 0.000000273 0.000000358 0.000000130 27 6 0.000000486 0.000000696 0.000000273 28 6 0.000000631 0.000000920 0.000000358 29 6 0.000000594 0.000000817 0.000000294 30 6 0.000000383 0.000000484 0.000000151 31 6 0.000000226 0.000000267 0.000000063 32 1 -0.000000791 0.000000616 0.000001164 33 1 -0.000000463 0.000000417 0.000000696 34 1 0.000000123 0.000000134 0.000000036 35 1 0.000000149 -0.000000300 -0.000000398 36 1 -0.000000350 -0.000001134 -0.000000784 37 1 -0.000000566 -0.000001042 -0.000000509 38 1 -0.000000637 -0.000000938 -0.000000351 39 1 0.000000157 0.000000084 -0.000000029 40 1 0.000000213 -0.000000012 -0.000000171 41 1 0.000000522 0.000000783 0.000000321 42 1 0.000000715 0.000000999 0.000000366 43 1 0.000000343 0.000000390 0.000000094 44 1 -0.000000401 -0.000000150 0.000000158 45 1 -0.000000433 -0.000000224 0.000000128 46 1 0.000000734 0.000000119 -0.000000452 47 1 0.000000731 -0.000000237 -0.000000775 48 1 0.000000775 0.000000130 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001240 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000015 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 40 DE= 1.82D-12 DEPred=-5.77D-12 R=-3.15D-01 Trust test=-3.15D-01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00177 0.00241 0.00302 0.00328 0.00743 Eigenvalues --- 0.00826 0.00967 0.01378 0.01574 0.01646 Eigenvalues --- 0.01794 0.01880 0.02016 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02166 0.02174 0.02183 Eigenvalues --- 0.02193 0.02203 0.02208 0.02226 0.02232 Eigenvalues --- 0.02239 0.02251 0.02260 0.02265 0.02345 Eigenvalues --- 0.02386 0.02468 0.02523 0.03105 0.04439 Eigenvalues --- 0.04682 0.04825 0.05160 0.05361 0.05551 Eigenvalues --- 0.05617 0.05947 0.06350 0.06526 0.07245 Eigenvalues --- 0.07363 0.08299 0.08656 0.09642 0.12744 Eigenvalues --- 0.14850 0.15531 0.15864 0.15926 0.15952 Eigenvalues --- 0.15998 0.15999 0.16003 0.16006 0.16012 Eigenvalues --- 0.16020 0.16084 0.16143 0.16644 0.18571 Eigenvalues --- 0.19080 0.19919 0.20925 0.21856 0.21943 Eigenvalues --- 0.22146 0.22838 0.22979 0.23436 0.23629 Eigenvalues --- 0.23912 0.24560 0.24761 0.24908 0.24975 Eigenvalues --- 0.25037 0.25095 0.25110 0.25847 0.26777 Eigenvalues --- 0.27785 0.29008 0.29681 0.30063 0.31205 Eigenvalues --- 0.31559 0.33250 0.33723 0.34443 0.34529 Eigenvalues --- 0.34611 0.34699 0.34801 0.34940 0.35332 Eigenvalues --- 0.35416 0.35447 0.35461 0.35490 0.35500 Eigenvalues --- 0.35675 0.35876 0.35976 0.36135 0.36181 Eigenvalues --- 0.38506 0.39354 0.41137 0.41738 0.42389 Eigenvalues --- 0.42950 0.44408 0.45376 0.45930 0.46331 Eigenvalues --- 0.46653 0.46868 0.47067 0.47549 0.47677 Eigenvalues --- 0.48009 0.48613 0.49692 0.50654 0.52245 Eigenvalues --- 0.53372 0.54205 0.54996 0.55890 0.59164 Eigenvalues --- 0.63268 0.66729 1.26176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.11641110D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77271564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 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0.00000 0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.978244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962257 7.976448 6.689522 2 9 0 -2.018754 10.803923 2.789793 3 9 0 2.369890 9.382481 -0.061244 4 8 0 1.086275 8.435721 4.455817 5 7 0 1.114161 11.200274 5.100156 6 7 0 2.096292 10.928752 5.985913 7 7 0 2.723692 12.599129 4.592849 8 7 0 -0.483929 7.381203 6.490539 9 7 0 3.759254 4.203556 11.984449 10 6 0 3.034994 11.792264 5.640010 11 6 0 1.507091 12.193453 4.279034 12 6 0 -0.113059 10.439067 5.103833 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348505 8.336359 4.371880 15 6 0 -1.354758 7.108756 3.451423 16 6 0 -1.468042 7.891199 5.803585 17 6 0 -2.180927 7.281025 8.049383 18 6 0 -0.860358 7.035508 7.770728 19 6 0 2.978637 4.687959 11.271731 20 6 0 0.126795 6.442309 8.683741 21 6 0 -0.106250 6.378169 10.065409 22 6 0 0.822676 5.802339 10.916473 23 6 0 2.016653 5.281953 10.396583 24 6 0 2.264935 5.349429 9.019033 25 6 0 1.326728 5.924629 8.176037 26 6 0 0.058434 9.651185 2.719120 27 6 0 1.176150 9.303335 1.958985 28 6 0 1.283454 9.733283 0.644814 29 6 0 0.309811 10.510778 0.036319 30 6 0 -0.809803 10.865623 0.782225 31 6 0 -0.914503 10.434893 2.094898 32 1 0 3.977124 11.845141 6.168737 33 1 0 0.882181 12.584831 3.488350 34 1 0 0.932557 8.015379 5.323114 35 1 0 -2.212063 8.964414 4.134918 36 1 0 -2.731008 7.073106 8.955788 37 1 0 -1.014166 6.798678 10.485695 38 1 0 0.635768 5.759858 11.984130 39 1 0 3.189470 4.948625 8.617320 40 1 0 1.514707 5.971225 7.109273 41 1 0 1.956930 8.699796 2.404498 42 1 0 0.428934 10.828490 -0.993376 43 1 0 -1.603650 11.471438 0.359216 44 1 0 -0.937715 11.093538 4.815578 45 1 0 -0.268804 10.114819 6.134378 46 1 0 -0.466710 6.498855 3.631503 47 1 0 -2.242595 6.497903 3.634926 48 1 0 -1.359718 7.414546 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908431 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646610 4.245612 4.790392 0.000000 5 N 5.434732 3.912803 5.614382 2.838786 0.000000 6 N 5.899159 5.211945 6.247713 3.094597 1.350137 7 N 7.622023 5.381875 5.668561 4.475922 2.191973 8 N 2.556564 5.269366 7.421270 2.778065 4.367191 9 N 9.351453 12.707947 13.185231 9.040815 10.165828 10 C 7.185328 5.885654 6.225248 4.057856 2.081224 11 C 6.600655 4.071882 5.242519 3.785352 1.347234 12 C 4.086175 3.019863 5.827472 2.423163 1.444133 13 C 4.035597 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879916 2.438251 3.846702 15 C 3.717826 3.812205 5.601934 2.954367 5.055136 16 C 1.739204 4.227314 7.165881 2.938965 4.255885 17 C 1.715608 6.332488 9.534586 4.992160 5.908981 18 C 2.544082 6.352365 8.791050 4.091285 5.326908 19 C 8.191765 11.589746 12.281914 8.005213 9.163779 20 C 3.984060 7.639743 9.494780 4.771754 6.037814 21 C 4.701902 8.728090 10.849252 6.092878 7.028217 22 C 6.076148 9.956530 11.649959 6.981709 7.940542 23 C 6.766989 10.229365 11.238560 6.790034 7.993319 24 C 6.296935 9.322282 9.936194 5.633595 7.135424 25 C 4.981474 8.000712 8.994316 4.494824 6.110537 26 C 5.262453 2.376660 3.625666 2.355828 3.030441 27 C 6.423785 3.626213 2.347894 2.644806 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835456 3.617979 2.350851 4.943756 5.173474 30 C 6.919288 2.344291 3.608545 4.795290 4.739004 31 C 5.598912 1.355889 4.067402 3.684255 3.705788 32 H 7.961972 6.960744 6.889163 4.786987 3.123183 33 H 6.801794 3.474916 5.006790 4.265297 2.137459 34 H 4.127730 4.785805 5.738136 0.975973 3.197851 35 H 2.839871 2.287034 6.227106 3.355820 4.122441 36 H 2.450605 7.241947 10.614106 6.056246 6.832623 37 H 4.426413 8.733733 11.373909 6.591753 7.273779 38 H 6.774358 10.817805 12.697307 8.002419 8.787268 39 H 7.122349 9.765766 9.779993 5.822489 7.467293 40 H 4.923445 7.382291 7.986508 3.646660 5.616043 41 H 6.563769 4.514629 2.591617 2.244033 3.772165 42 H 8.869117 4.506013 2.593669 5.987582 6.143199 43 H 7.357550 2.554524 4.508830 5.764843 5.471429 44 H 4.162533 2.314374 6.136070 3.360052 2.074264 45 H 3.483605 3.837113 6.773829 2.733711 2.039710 46 H 4.214561 4.653056 5.477041 2.615857 5.172953 47 H 3.469088 4.393878 6.577042 3.938322 5.960454 48 H 4.611245 3.474523 4.883863 3.352961 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415574 6.412239 0.000000 9 N 9.163849 11.233600 7.634467 0.000000 10 C 1.321539 1.358118 5.706460 9.917910 0.000000 11 C 2.204555 1.320292 5.657974 11.326257 2.085112 12 C 2.428804 3.601962 3.378021 10.060779 3.468266 13 C 3.305006 4.412885 2.977362 10.027330 4.294567 14 C 4.603502 5.899392 2.479623 10.055867 5.724203 15 C 5.738096 6.934032 3.173136 10.363678 6.781967 16 C 4.686624 6.418810 1.304024 8.895303 5.960067 17 C 5.988190 8.017802 2.306477 7.761527 7.304943 18 C 5.204295 7.341539 1.378436 6.864125 6.506954 19 C 8.225928 10.356595 6.488661 1.162745 9.065903 20 C 5.593331 7.834902 2.462649 5.394575 6.807638 21 C 6.496251 8.755446 3.732079 4.832575 7.665768 22 C 7.225830 9.476203 4.877389 3.510010 8.283394 23 C 7.165660 9.366124 5.090868 2.592473 8.126878 24 C 6.352724 8.506451 4.251781 3.512791 7.315799 25 C 5.516350 7.703226 2.870713 4.835625 6.616551 26 C 4.056720 4.393727 4.435152 11.367456 4.687828 27 C 4.439008 4.493817 5.194750 11.540801 4.816639 28 C 5.533280 5.086682 6.544342 12.856701 5.679725 29 C 6.226066 5.563273 7.216732 13.944086 6.361618 30 C 5.960515 5.478274 6.695687 13.811199 6.264120 31 C 4.944571 4.915297 5.369551 12.588756 5.478030 32 H 2.100172 2.150119 6.319121 9.605404 1.081645 33 H 3.233340 2.147391 6.160937 12.276279 3.145220 34 H 3.206450 4.975160 1.942033 8.178850 4.334228 35 H 5.083968 6.146750 3.322944 10.951599 6.147654 36 H 6.854851 8.906510 3.349887 7.715607 8.155466 37 H 6.854232 9.074274 4.072071 5.636174 8.050607 38 H 8.051658 10.284264 5.836268 3.489733 9.077118 39 H 6.624293 8.656993 4.892289 3.495331 7.464827 40 H 5.116371 7.191880 2.522977 5.650662 6.193101 41 H 4.220687 4.536695 4.938847 10.734990 4.603707 42 H 7.176392 6.293408 8.290119 14.946729 7.191816 43 H 6.756019 6.158021 7.454993 14.721715 7.036102 44 H 3.256076 3.965137 4.097907 10.996639 4.117077 45 H 2.505635 4.183675 2.765102 9.240758 3.738088 46 H 5.633490 6.950985 2.992143 9.638406 6.657042 47 H 6.632157 7.925061 3.468090 10.535689 7.739740 48 H 6.093888 6.953587 4.181063 11.328313 6.997161 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562769 1.534369 0.000000 16 C 5.448400 2.969387 2.523620 1.504073 2.481474 17 C 7.207563 4.788066 4.820378 3.915442 4.674769 18 C 6.663417 4.388051 4.275892 3.671875 4.348124 19 C 10.363189 8.982026 8.942453 8.924288 9.262601 20 C 7.374436 5.370972 5.290828 4.935188 5.478713 21 C 8.360774 6.411566 6.534554 6.147681 6.770327 22 C 9.239608 7.494106 7.602981 7.346222 7.885106 23 C 9.244073 7.690558 7.641195 7.546570 7.933401 24 C 8.359580 6.847486 6.610503 6.601116 6.869911 25 C 7.383584 5.647262 5.354004 5.238790 5.560080 26 C 3.315882 2.517345 1.524932 2.537688 2.999554 27 C 3.720878 3.583576 2.533517 3.623669 3.667293 28 C 4.394315 4.725593 3.809221 4.771752 4.661047 29 C 4.718635 5.085633 4.353148 5.125934 5.099754 30 C 4.399864 4.398147 3.851319 4.424138 4.640652 31 C 3.705011 3.113844 2.564702 3.126795 3.619002 32 H 3.129434 4.454286 5.221559 6.625901 7.631913 33 H 1.081144 2.864367 3.580395 4.879150 5.915460 34 H 4.344709 2.648709 1.923963 2.492211 3.091440 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127205 5.746382 5.879663 4.951701 5.673920 37 H 8.601336 6.559639 6.823096 6.313081 7.049336 38 H 10.075656 8.354294 8.564282 8.277805 8.865032 39 H 8.610381 7.307273 6.953781 7.077691 7.211287 40 H 6.835673 5.160719 4.637839 4.613584 4.786195 41 H 3.990223 3.820514 2.723187 3.863752 3.820306 42 H 5.551924 6.133626 5.436981 6.177052 6.064175 43 H 5.055986 5.079276 4.700473 5.098558 5.353195 44 H 2.734003 1.091549 2.188625 2.822703 4.232414 45 H 3.304061 1.091520 2.178085 2.726734 4.173004 46 H 6.061653 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714381 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723016 3.030477 2.503265 3.718676 1.402651 22 C 5.979327 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453886 2.424552 25 C 4.160128 3.762911 2.486297 3.720413 1.401997 26 C 3.865437 6.248528 5.762350 10.310594 6.773349 27 C 4.875122 7.242420 6.562526 10.548833 7.383018 28 C 6.130001 8.534820 7.915337 11.885297 8.763145 29 C 6.579082 8.991345 8.559666 12.932994 9.558444 30 C 5.873204 8.218328 7.969410 12.749335 9.103673 31 C 4.531130 6.856137 6.616177 11.506435 7.774180 32 H 6.739200 7.892375 7.007151 8.846625 7.095129 33 H 5.737076 7.636493 7.222893 11.284358 8.080425 34 H 2.451356 4.203047 3.188338 7.116474 3.797053 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607009 2.939209 37 H 4.829262 2.744013 2.729615 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186135 5.882500 4.633886 2.675498 3.408149 40 H 3.779935 4.032009 2.685359 4.595206 2.151086 41 H 4.892653 7.141394 6.285172 9.786038 6.919143 42 H 7.643616 10.058199 9.636311 13.951342 10.629038 43 H 6.517489 8.776759 8.669514 13.641698 9.878476 44 H 3.392989 5.151536 5.020607 9.902078 6.142458 45 H 2.547957 3.918399 3.536910 8.147949 4.488104 46 H 2.767531 4.802916 4.192390 8.574546 5.087293 47 H 2.691521 4.483806 4.393684 9.426450 5.577422 48 H 3.436165 5.707980 5.404845 10.243108 6.527684 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044111 9.088139 9.048107 7.941200 6.728576 27 C 8.712936 9.623850 9.384615 8.164747 7.077433 28 C 10.096320 11.007797 10.744715 9.503106 8.439611 29 C 10.855147 11.866347 11.729833 10.542827 9.397973 30 C 10.334879 11.445733 11.471795 10.379182 9.145854 31 C 8.979941 10.114274 10.201100 9.160482 7.895939 32 H 7.857848 8.307045 8.049444 7.297263 6.790163 33 H 9.097107 10.058964 10.116459 9.211488 8.156613 34 H 5.123371 6.016251 5.864039 4.747877 3.558901 35 H 6.803957 8.074518 8.405415 7.547596 6.172032 36 H 2.933180 4.252975 5.274883 5.285310 4.288616 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266573 9.062864 8.692447 7.421045 6.435011 42 H 11.932665 12.932970 12.767775 11.560248 10.437050 43 H 11.063173 12.226259 12.335520 11.288817 10.022819 44 H 7.105404 8.265390 8.581982 7.805177 6.567953 45 H 5.426047 6.531252 6.837126 6.119642 4.926641 46 H 6.445126 7.430911 7.308505 6.148865 4.919242 47 H 6.777125 7.930991 8.083299 7.115155 5.804343 48 H 7.833742 8.936000 8.936182 7.821964 6.540041 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662988 5.659350 6.498425 7.268856 7.272457 33 H 3.142699 3.632299 4.046979 4.067656 3.625134 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999063 5.054662 4.101400 36 H 7.302295 8.318356 9.605453 10.031007 9.213107 37 H 8.343079 9.152900 10.523018 11.167904 10.523267 38 H 10.065593 10.646679 12.032775 12.861870 12.395208 39 H 8.167388 8.206728 9.491401 10.623727 10.601593 40 H 5.910692 6.143536 7.483033 8.490348 8.330067 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979117 4.917231 4.973656 4.041812 45 H 3.462085 4.492249 5.717551 6.138233 5.431568 46 H 3.323462 3.655326 4.737606 5.442781 5.225396 47 H 4.009566 4.729381 5.642825 5.963885 5.409970 48 H 2.667216 3.192920 3.930889 4.239358 3.851908 31 32 33 34 35 31 C 0.000000 32 H 6.520198 0.000000 33 H 3.129220 4.160563 0.000000 34 H 4.437010 4.965032 4.924307 0.000000 35 H 2.829780 7.123275 4.806227 3.493009 0.000000 36 H 7.853223 8.691317 8.563126 5.244607 5.204531 37 H 9.145353 8.307580 9.275697 5.649985 6.815992 38 H 11.047905 9.056165 10.900425 7.038792 8.943682 39 H 9.459584 7.360563 9.483753 5.034921 8.086721 40 H 7.139282 6.438244 7.566437 2.776297 5.629812 41 H 3.369205 5.305080 4.174125 3.167979 4.521602 42 H 3.390748 8.057238 4.834877 6.932912 6.062099 43 H 2.135870 8.064442 4.148551 6.558733 4.572884 44 H 2.799367 5.152823 2.701391 3.637385 2.573020 45 H 4.103264 4.585095 3.798314 2.551288 3.016211 46 H 4.249008 7.400540 6.235312 2.668209 3.062461 47 H 4.431185 8.584757 6.843713 3.903115 2.516863 48 H 3.068428 7.892884 5.739105 3.761157 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315917 0.000000 38 H 4.714940 2.459011 0.000000 39 H 6.299209 4.958233 4.302894 0.000000 40 H 4.759186 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817450 10.107327 7.361359 5.456700 42 H 11.093872 12.251163 13.933753 11.599950 9.509198 43 H 9.722002 11.168159 13.144420 11.563623 9.248771 44 H 6.043270 7.113501 9.072603 8.321469 6.124826 45 H 4.824399 5.521442 7.348710 6.694343 4.615269 46 H 5.814191 6.882555 8.457420 6.374107 4.037238 47 H 5.374102 6.966530 8.862217 7.532054 5.144492 48 H 6.704056 8.114120 9.926237 8.087122 5.700919 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463438 5.973435 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496243 6.398236 6.060287 4.768122 4.402130 47 H 4.898806 6.878389 5.989540 4.921028 4.819253 48 H 3.556969 5.136667 4.548883 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732395029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000008 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2445 2193. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000176 -0.000000856 -0.000000674 2 9 0.000000052 -0.000000079 -0.000000108 3 9 0.000000890 0.000001229 0.000000459 4 8 0.000000313 0.000000284 0.000000016 5 7 -0.000000606 0.000000381 0.000000242 6 7 -0.000000526 0.000000266 0.000000852 7 7 -0.000000734 0.000000547 0.000001008 8 7 -0.000000007 -0.000000332 -0.000000327 9 7 -0.000000321 -0.000000309 -0.000000037 10 6 -0.000000528 0.000000544 0.000000958 11 6 -0.000000590 0.000000333 0.000000937 12 6 -0.000000253 -0.000000247 0.000000115 13 6 -0.000000030 0.000000396 0.000000018 14 6 0.000000258 -0.000000211 -0.000000379 15 6 0.000000641 -0.000000062 -0.000000510 16 6 0.000000101 -0.000000339 -0.000000484 17 6 -0.000000158 -0.000000831 -0.000000742 18 6 -0.000000145 -0.000000681 -0.000000228 19 6 -0.000000187 -0.000000442 0.000000011 20 6 -0.000000162 -0.000000526 -0.000000346 21 6 -0.000000436 -0.000000744 -0.000000597 22 6 -0.000000415 -0.000000733 -0.000000310 23 6 -0.000000341 -0.000000366 -0.000000197 24 6 -0.000000065 -0.000000137 -0.000000242 25 6 -0.000000035 -0.000000211 -0.000000154 26 6 0.000000321 0.000000298 0.000000104 27 6 0.000000479 0.000000702 0.000000281 28 6 0.000000510 0.000000968 0.000000446 29 6 0.000000639 0.000000792 0.000000260 30 6 0.000000390 0.000000469 0.000000158 31 6 0.000000199 0.000000328 0.000000091 32 1 -0.000000768 0.000000616 0.000001181 33 1 -0.000000415 0.000000397 0.000000776 34 1 0.000000092 0.000000082 0.000000170 35 1 0.000000144 -0.000000300 -0.000000386 36 1 -0.000000294 -0.000001149 -0.000000790 37 1 -0.000000557 -0.000001006 -0.000000498 38 1 -0.000000608 -0.000000926 -0.000000334 39 1 0.000000145 0.000000058 0.000000006 40 1 0.000000191 -0.000000029 -0.000000175 41 1 0.000000529 0.000000796 0.000000316 42 1 0.000000714 0.000000994 0.000000379 43 1 0.000000334 0.000000388 0.000000103 44 1 -0.000000374 -0.000000153 0.000000135 45 1 -0.000000451 -0.000000202 0.000000195 46 1 0.000000737 0.000000120 -0.000000463 47 1 0.000000721 -0.000000245 -0.000000777 48 1 0.000000782 0.000000127 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000046 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 41 DE= -4.55D-12 DEPred=-1.98D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00219 0.00246 0.00303 0.00335 0.00720 Eigenvalues --- 0.00809 0.00966 0.01390 0.01550 0.01627 Eigenvalues --- 0.01794 0.01881 0.02012 0.02060 0.02067 Eigenvalues --- 0.02129 0.02140 0.02165 0.02174 0.02183 Eigenvalues --- 0.02191 0.02203 0.02208 0.02226 0.02231 Eigenvalues --- 0.02242 0.02251 0.02262 0.02264 0.02353 Eigenvalues --- 0.02389 0.02467 0.02523 0.03102 0.04432 Eigenvalues --- 0.04666 0.04854 0.05129 0.05343 0.05551 Eigenvalues --- 0.05611 0.05925 0.06333 0.06531 0.07226 Eigenvalues --- 0.07276 0.08296 0.08649 0.09635 0.12731 Eigenvalues --- 0.14794 0.15475 0.15831 0.15926 0.15949 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16085 0.16141 0.16667 0.18548 Eigenvalues --- 0.19098 0.19692 0.20949 0.21811 0.21995 Eigenvalues --- 0.22119 0.22862 0.23002 0.23387 0.23619 Eigenvalues --- 0.23901 0.24255 0.24654 0.24890 0.24976 Eigenvalues --- 0.25023 0.25090 0.25108 0.25844 0.26714 Eigenvalues --- 0.27707 0.29034 0.29603 0.30026 0.31090 Eigenvalues --- 0.31520 0.33227 0.33812 0.34439 0.34530 Eigenvalues --- 0.34609 0.34690 0.34801 0.34916 0.35331 Eigenvalues --- 0.35416 0.35442 0.35460 0.35488 0.35501 Eigenvalues --- 0.35671 0.35878 0.35960 0.36157 0.36175 Eigenvalues --- 0.38503 0.39340 0.41189 0.41815 0.42372 Eigenvalues --- 0.42882 0.44394 0.45369 0.45607 0.46275 Eigenvalues --- 0.46544 0.46864 0.47080 0.47542 0.47715 Eigenvalues --- 0.48003 0.48570 0.49619 0.50582 0.52322 Eigenvalues --- 0.53197 0.54096 0.54307 0.55854 0.59075 Eigenvalues --- 0.63080 0.66409 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.52678445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19079353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10655 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 -0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 0.00000 0.00000 1.94549 A28 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 -0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 -0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 -0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09317 A50 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 0.00000 0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 -0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A57 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A59 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A65 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A68 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A70 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A71 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A72 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A73 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07603 A74 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A75 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 A76 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A79 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A80 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08047 A81 2.08406 0.00000 0.00000 0.00000 0.00000 2.08406 A82 2.05160 -0.00000 0.00000 -0.00000 -0.00000 2.05160 A83 2.14752 -0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14355 -0.00000 0.00000 0.00000 0.00000 3.14355 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D2 3.11722 0.00000 0.00000 0.00001 0.00001 3.11722 D3 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D4 -3.10998 -0.00000 0.00000 0.00000 0.00000 -3.10997 D5 1.23881 -0.00000 0.00000 0.00001 0.00001 1.23881 D6 -0.86813 0.00000 0.00000 0.00001 0.00001 -0.86812 D7 -2.96494 -0.00000 0.00000 0.00001 0.00001 -2.96493 D8 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D9 3.11199 -0.00000 0.00000 -0.00000 -0.00000 3.11199 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13732 0.00000 0.00000 0.00000 0.00000 -3.13732 D12 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D13 0.04041 0.00000 0.00000 -0.00000 -0.00000 0.04041 D14 -1.58115 -0.00000 0.00000 0.00001 0.00001 -1.58114 D15 2.55532 -0.00000 0.00000 0.00001 0.00001 2.55533 D16 0.51489 0.00000 0.00000 0.00001 0.00001 0.51490 D17 1.52086 0.00000 0.00000 0.00001 0.00001 1.52087 D18 -0.62586 0.00000 0.00000 0.00001 0.00001 -0.62585 D19 -2.66629 0.00000 0.00000 0.00001 0.00001 -2.66628 D20 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00052 D21 3.13352 0.00000 0.00000 0.00000 0.00000 3.13352 D22 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D25 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D26 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D27 -3.12409 -0.00000 0.00000 -0.00001 -0.00001 -3.12410 D28 0.01320 -0.00000 0.00000 0.00000 0.00000 0.01320 D29 3.13934 -0.00000 0.00000 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0.00000 0.00000 -3.14066 D85 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13962 0.00000 0.00000 -0.00000 -0.00000 3.13962 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D96 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D99 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D100 0.00437 0.00000 0.00000 -0.00000 -0.00000 0.00437 D101 -3.12671 0.00000 0.00000 -0.00000 -0.00000 -3.12671 D102 0.01139 0.00000 0.00000 -0.00000 -0.00000 0.01139 D103 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D105 -0.01281 -0.00000 0.00000 0.00000 0.00000 -0.01281 D106 3.12641 -0.00000 0.00000 0.00000 0.00000 3.12641 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.896775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962244 7.976468 6.689526 2 9 0 -2.018759 10.803908 2.789787 3 9 0 2.369908 9.382502 -0.061235 4 8 0 1.086284 8.435731 4.455822 5 7 0 1.114141 11.200289 5.100157 6 7 0 2.096280 10.928773 5.985908 7 7 0 2.723652 12.599168 4.592853 8 7 0 -0.483924 7.381190 6.490534 9 7 0 3.759236 4.203512 11.984443 10 6 0 3.034970 11.792300 5.640006 11 6 0 1.507055 12.193479 4.279041 12 6 0 -0.113069 10.439066 5.103834 13 6 0 -0.055374 9.197374 4.170506 14 6 0 -1.348495 8.336348 4.371875 15 6 0 -1.354730 7.108742 3.451424 16 6 0 -1.468034 7.891194 5.803581 17 6 0 -2.180916 7.281046 8.049389 18 6 0 -0.860351 7.035511 7.770727 19 6 0 2.978623 4.687924 11.271726 20 6 0 0.126798 6.442305 8.683740 21 6 0 -0.106216 6.378232 10.065416 22 6 0 0.822705 5.802392 10.916479 23 6 0 2.016644 5.281929 10.396579 24 6 0 2.264895 5.349339 9.019021 25 6 0 1.326694 5.924549 8.176026 26 6 0 0.058440 9.651187 2.719121 27 6 0 1.176161 9.303346 1.958991 28 6 0 1.283466 9.733295 0.644820 29 6 0 0.309818 10.510781 0.036320 30 6 0 -0.809802 10.865617 0.782223 31 6 0 -0.914502 10.434886 2.094895 32 1 0 3.977101 11.845185 6.168729 33 1 0 0.882136 12.584855 3.488363 34 1 0 0.932565 8.015382 5.323116 35 1 0 -2.212058 8.964394 4.134906 36 1 0 -2.730992 7.073136 8.955798 37 1 0 -1.014100 6.798804 10.485707 38 1 0 0.635824 5.759963 11.984143 39 1 0 3.189401 4.948475 8.617301 40 1 0 1.514647 5.971096 7.109255 41 1 0 1.956945 8.699815 2.404506 42 1 0 0.428942 10.828494 -0.993374 43 1 0 -1.603652 11.471425 0.359211 44 1 0 -0.937732 11.093528 4.815579 45 1 0 -0.268811 10.114817 6.134379 46 1 0 -0.466680 6.498848 3.631512 47 1 0 -2.242565 6.497883 3.634921 48 1 0 -1.359685 7.414528 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908415 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646605 4.245612 4.790393 0.000000 5 N 5.434706 3.912798 5.614380 2.838789 0.000000 6 N 5.899140 5.211941 6.247700 3.094594 1.350138 7 N 7.621995 5.381865 5.668562 4.475931 2.191973 8 N 2.556565 5.269368 7.421272 2.778068 4.367204 9 N 9.351451 12.707956 13.185239 9.040823 10.165864 10 C 7.185307 5.885647 6.225237 4.057859 2.081225 11 C 6.600625 4.071873 5.242528 3.785362 1.347234 12 C 4.086148 3.019864 5.827472 2.423163 1.444133 13 C 4.035587 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879916 2.438251 3.846703 15 C 3.717843 3.812211 5.601936 2.954364 5.055137 16 C 1.739205 4.227311 7.165882 2.938965 4.255884 17 C 1.715609 6.332476 9.534585 4.992155 5.908962 18 C 2.544082 6.352361 8.791050 4.091284 5.326907 19 C 8.191764 11.589753 12.281922 8.005221 9.163812 20 C 3.984059 7.639743 9.494782 4.771756 6.037824 21 C 4.701903 8.728070 10.849234 6.092857 7.028179 22 C 6.076149 9.956516 11.649945 6.981694 7.940518 23 C 6.766987 10.229370 11.238566 6.790040 7.993346 24 C 6.296931 9.322305 9.936221 5.633625 7.135499 25 C 4.981470 8.000735 8.994342 4.494858 6.110611 26 C 5.262445 2.376660 3.625666 2.355828 3.030438 27 C 6.423781 3.626213 2.347894 2.644806 3.670036 28 C 7.592823 4.080660 1.342358 4.030668 4.693695 29 C 7.835450 3.617979 2.350851 4.943756 5.173471 30 C 6.919279 2.344291 3.608545 4.795290 4.738999 31 C 5.598901 1.355889 4.067402 3.684256 3.705784 32 H 7.961954 6.960736 6.889146 4.786988 3.123184 33 H 6.801760 3.474906 5.006812 4.265312 2.137459 34 H 4.127727 4.785806 5.738136 0.975973 3.197860 35 H 2.839870 2.287033 6.227104 3.355820 4.122443 36 H 2.450607 7.241935 10.614105 6.056240 6.832599 37 H 4.426415 8.733693 11.373873 6.591712 7.273695 38 H 6.774361 10.817780 12.697282 8.002392 8.787218 39 H 7.122345 9.765805 9.780039 5.822540 7.467408 40 H 4.923439 7.382332 7.986556 3.646729 5.616167 41 H 6.563768 4.514629 2.591616 2.244034 3.772164 42 H 8.869111 4.506013 2.593669 5.987582 6.143195 43 H 7.357539 2.554524 4.508830 5.764843 5.471425 44 H 4.162497 2.314375 6.136074 3.360052 2.074263 45 H 3.483577 3.837116 6.773828 2.733709 2.039711 46 H 4.214576 4.653062 5.477049 2.615855 5.172954 47 H 3.469115 4.393881 6.577044 3.938320 5.960454 48 H 4.611261 3.474532 4.883861 3.352955 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415591 6.412256 0.000000 9 N 9.163895 11.233658 7.634467 0.000000 10 C 1.321539 1.358118 5.706478 9.917970 0.000000 11 C 2.204555 1.320292 5.657987 11.326301 2.085112 12 C 2.428804 3.601962 3.378028 10.060798 3.468266 13 C 3.305003 4.412887 2.977366 10.027339 4.294566 14 C 4.603503 5.899393 2.479621 10.055865 5.724204 15 C 5.738094 6.934035 3.173125 10.363659 6.781967 16 C 4.686626 6.418810 1.304024 8.895302 5.960069 17 C 5.988177 8.017783 2.306477 7.761525 7.304929 18 C 5.204299 7.341542 1.378436 6.864124 6.506960 19 C 8.225971 10.356647 6.488661 1.162745 9.065958 20 C 5.593349 7.834920 2.462649 5.394575 6.807659 21 C 6.496214 8.755407 3.732074 4.832575 7.665731 22 C 7.225809 9.476182 4.877385 3.510010 8.283374 23 C 7.165697 9.366167 5.090868 2.592474 8.126924 24 C 6.352818 8.506553 4.251785 3.512791 7.315907 25 C 5.516442 7.703321 2.870719 4.835625 6.616653 26 C 4.056713 4.393725 4.435154 11.367464 4.687821 27 C 4.438997 4.493818 5.194752 11.540809 4.816631 28 C 5.533268 5.086681 6.544344 12.856710 5.679714 29 C 6.226055 5.563267 7.216733 13.944094 6.361607 30 C 5.960506 5.478265 6.695688 13.811208 6.264109 31 C 4.944564 4.915290 5.369552 12.588765 5.478021 32 H 2.100172 2.150119 6.319142 9.605475 1.081645 33 H 3.233340 2.147390 6.160948 12.276318 3.145220 34 H 3.206458 4.975175 1.942036 8.178857 4.334239 35 H 5.083971 6.146749 3.322945 10.951601 6.147656 36 H 6.854833 8.906484 3.349886 7.715601 8.155446 37 H 6.854145 9.074181 4.072060 5.636176 8.050515 38 H 8.051605 10.284207 5.836262 3.489734 9.077062 39 H 6.624433 8.657148 4.892297 3.495329 7.464990 40 H 5.116519 7.192031 2.522988 5.650663 6.193261 41 H 4.220677 4.536701 4.938850 10.734998 4.603701 42 H 7.176381 6.293402 8.290120 14.946737 7.191803 43 H 6.756011 6.158010 7.454994 14.721724 7.036091 44 H 3.256078 3.965135 4.097909 10.996655 4.117077 45 H 2.505638 4.183675 2.765110 9.240775 3.738090 46 H 5.633487 6.950992 2.992128 9.638380 6.657043 47 H 6.632157 7.925063 3.468079 10.535666 7.739741 48 H 6.093882 6.953587 4.181053 11.328292 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380771 1.554423 0.000000 14 C 4.800025 2.546264 1.566549 0.000000 15 C 5.893159 3.919597 2.562770 1.534369 0.000000 16 C 5.448397 2.969382 2.523618 1.504073 2.481474 17 C 7.207540 4.788044 4.820370 3.915443 4.674778 18 C 6.663416 4.388044 4.275890 3.671874 4.348121 19 C 10.363229 8.982043 8.942461 8.924287 9.262583 20 C 7.374448 5.370974 5.290829 4.935186 5.478704 21 C 8.360734 6.411530 6.534532 6.147673 6.770327 22 C 9.239584 7.494082 7.602966 7.346216 7.885102 23 C 9.244105 7.690571 7.641201 7.546568 7.933385 24 C 8.359664 6.847534 6.610531 6.601119 6.869886 25 C 7.383664 5.647312 5.354034 5.238795 5.560055 26 C 3.315884 2.517345 1.524932 2.537688 2.999557 27 C 3.720886 3.583576 2.533517 3.623670 3.667296 28 C 4.394322 4.725593 3.809221 4.771752 4.661050 29 C 4.718637 5.085634 4.353148 5.125934 5.099758 30 C 4.399861 4.398148 3.851319 4.424138 4.640656 31 C 3.705008 3.113844 2.564702 3.126795 3.619007 32 H 3.129434 4.454286 5.221557 6.625903 7.631912 33 H 1.081144 2.864366 3.580402 4.879152 5.915468 34 H 4.344724 2.648712 1.923964 2.492210 3.091431 35 H 4.927430 2.742121 2.169523 1.093772 2.155367 36 H 8.127177 5.746358 5.879654 4.951702 5.673931 37 H 8.601247 6.559567 6.823054 6.313066 7.049343 38 H 10.075602 8.354250 8.564256 8.277796 8.865033 39 H 8.610509 7.307349 6.953826 7.077699 7.211253 40 H 6.835804 5.160807 4.637896 4.613594 4.786156 41 H 3.990235 3.820514 2.723188 3.863753 3.820307 42 H 5.551925 6.133627 5.436981 6.177052 6.064179 43 H 5.055980 5.079277 4.700472 5.098557 5.353200 44 H 2.733999 1.091549 2.188624 2.822700 4.232414 45 H 3.304060 1.091520 2.178085 2.726736 4.173004 46 H 6.061662 4.221148 2.782396 2.168442 1.092262 47 H 6.849405 4.714380 3.515381 2.173112 1.093193 48 H 5.880348 4.242620 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612759 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723012 3.030482 2.503264 3.718677 1.402651 22 C 5.979323 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943371 3.764117 2.453886 2.424551 25 C 4.160131 3.762904 2.486296 3.720413 1.401997 26 C 3.865436 6.248522 5.762348 10.310602 6.773350 27 C 4.875123 7.242417 6.562525 10.548841 7.383019 28 C 6.130001 8.534817 7.915336 11.885305 8.763146 29 C 6.579080 8.991341 8.559664 12.933002 9.558445 30 C 5.873202 8.218321 7.969407 12.749342 9.103674 31 C 4.531128 6.856129 6.616173 11.506443 7.774181 32 H 6.739205 7.892364 7.007161 8.846690 7.095155 33 H 5.737072 7.636467 7.222889 11.284393 8.080433 34 H 2.451356 4.203043 3.188337 7.116481 3.797055 35 H 2.118917 4.261197 4.332078 9.806405 5.702900 36 H 3.492957 1.080457 2.214748 6.607002 2.939206 37 H 4.829252 2.744023 2.729613 4.584265 2.162366 38 H 6.867875 5.072475 4.649563 2.673110 3.408425 39 H 6.186139 5.882492 4.633886 2.675497 3.408149 40 H 3.779940 4.031998 2.685357 4.595207 2.151085 41 H 4.892655 7.141393 6.285173 9.786046 6.919145 42 H 7.643615 10.058195 9.636309 13.951349 10.629039 43 H 6.517486 8.776750 8.669510 13.641706 9.878476 44 H 3.392980 5.151509 5.020596 9.902092 6.142456 45 H 2.547953 3.918375 3.536902 8.147965 4.488105 46 H 2.767530 4.802923 4.192384 8.574522 5.087280 47 H 2.691524 4.483823 4.393683 9.426428 5.577413 48 H 3.436165 5.707988 5.404842 10.243089 6.527675 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788500 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044091 9.088124 9.048113 7.941227 6.728603 27 C 8.712917 9.623836 9.384621 8.164775 7.077461 28 C 10.096301 11.007783 10.744721 9.503132 8.439637 29 C 10.855128 11.866333 11.729839 10.542852 9.397998 30 C 10.334860 11.445719 11.471801 10.379206 9.145878 31 C 8.979921 10.114259 10.201105 9.160506 7.895964 32 H 7.857813 8.307027 8.049499 7.297385 6.790274 33 H 9.097068 10.058939 10.116486 9.211564 8.156684 34 H 5.123352 6.016237 5.864045 4.747905 3.558934 35 H 6.803951 8.074514 8.405416 7.547603 6.172039 36 H 2.933189 4.252979 5.274877 5.285297 4.288603 37 H 1.085256 2.133602 3.390319 3.873491 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143983 1.084202 41 H 8.266555 9.062850 8.692453 7.421074 6.435041 42 H 11.932647 12.932956 12.767780 11.560273 10.437074 43 H 11.063153 12.226245 12.335525 11.288840 10.022842 44 H 7.105366 8.265364 8.581991 7.805219 6.567995 45 H 5.426007 6.531225 6.837138 6.119690 4.926692 46 H 6.445122 7.430902 7.308483 6.148831 4.919208 47 H 6.777136 7.930995 8.083281 7.115116 5.804305 48 H 7.833739 8.935993 8.936166 7.821940 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662979 5.659338 6.498409 7.268841 7.272444 33 H 3.142709 3.632318 4.046999 4.067669 3.625138 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762479 4.040980 4.999060 5.054659 4.101397 36 H 7.302288 8.318353 9.605450 10.031003 9.213100 37 H 8.343039 9.152862 10.522980 11.167866 10.523227 38 H 10.065567 10.646653 12.032750 12.861844 12.395182 39 H 8.167432 8.206774 9.491446 10.623770 10.601634 40 H 5.910743 6.143589 7.483081 8.490392 8.330110 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979119 4.917234 4.973660 4.041815 45 H 3.462085 4.492249 5.717550 6.138235 5.431570 46 H 3.323469 3.655333 4.737614 5.442790 5.225404 47 H 4.009568 4.729382 5.642827 5.963887 5.409972 48 H 2.667218 3.192918 3.930889 4.239362 3.851914 31 32 33 34 35 31 C 0.000000 32 H 6.520188 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965043 4.924322 0.000000 35 H 2.829778 7.123277 4.806224 3.493010 0.000000 36 H 7.853215 8.691301 8.563095 5.244602 5.204531 37 H 9.145313 8.307488 9.275610 5.649948 6.815978 38 H 11.047879 9.056108 10.900372 7.038768 8.943675 39 H 9.459625 7.360746 9.483870 5.034967 8.086732 40 H 7.139327 6.438415 7.566554 2.776368 5.629824 41 H 3.369205 5.305069 4.174147 3.167979 4.521601 42 H 3.390748 8.057221 4.834889 6.932912 6.062095 43 H 2.135870 8.064429 4.148549 6.558733 4.572880 44 H 2.799369 5.152823 2.701385 3.637387 2.573020 45 H 4.103266 4.585098 3.798311 2.551289 3.016219 46 H 4.249016 7.400539 6.235325 2.668198 3.062461 47 H 4.431188 8.584758 6.843717 3.903108 2.516862 48 H 3.068434 7.892878 5.739115 3.761147 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315945 0.000000 38 H 4.714950 2.459014 0.000000 39 H 6.299192 4.958234 4.302894 0.000000 40 H 4.759167 4.298848 4.957968 2.474825 0.000000 41 H 8.218410 8.817413 10.107302 7.361408 5.456757 42 H 11.093868 12.251125 13.933727 11.599993 9.509241 43 H 9.721993 11.168119 13.144394 11.563663 9.248811 44 H 6.043239 7.113427 9.072557 8.321538 6.124902 45 H 4.824372 5.521364 7.348663 6.694417 4.615358 46 H 5.814201 6.882560 8.457417 6.374063 4.037186 47 H 5.374124 6.966559 8.862232 7.532000 5.144428 48 H 6.704068 8.114123 9.926235 8.087091 5.700886 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463440 5.973439 4.521667 0.000000 45 H 4.568170 7.197295 6.080687 1.773292 0.000000 46 H 3.496249 6.398245 6.060296 4.768122 4.402127 47 H 4.898807 6.878390 5.989542 4.921026 4.819254 48 H 3.556965 5.136670 4.548891 4.420033 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301960 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2728928495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000020 0.000015 -0.000021 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3135. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3459 3384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3135. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000000840 -0.000000617 2 9 0.000000029 -0.000000060 -0.000000071 3 9 0.000000802 0.000001247 0.000000520 4 8 0.000000276 0.000000364 -0.000000069 5 7 -0.000000434 0.000000105 0.000000808 6 7 -0.000000651 0.000000297 0.000000603 7 7 -0.000000522 0.000000674 0.000001191 8 7 0.000000022 -0.000000272 -0.000000378 9 7 -0.000000362 -0.000000281 -0.000000053 10 6 -0.000000746 0.000000508 0.000000889 11 6 -0.000000463 0.000000347 0.000000637 12 6 -0.000000284 0.000000122 0.000000229 13 6 0.000000092 -0.000000078 0.000000008 14 6 0.000000235 -0.000000176 -0.000000393 15 6 0.000000602 -0.000000008 -0.000000504 16 6 0.000000095 -0.000000478 -0.000000342 17 6 -0.000000263 -0.000000919 -0.000000683 18 6 -0.000000102 -0.000000562 -0.000000424 19 6 -0.000000233 -0.000000399 -0.000000058 20 6 -0.000000163 -0.000000515 -0.000000427 21 6 -0.000000404 -0.000000850 -0.000000344 22 6 -0.000000563 -0.000000691 -0.000000323 23 6 -0.000000220 -0.000000431 -0.000000200 24 6 0.000000045 -0.000000172 -0.000000092 25 6 -0.000000033 -0.000000113 -0.000000250 26 6 0.000000263 0.000000377 0.000000145 27 6 0.000000485 0.000000697 0.000000289 28 6 0.000000685 0.000000923 0.000000284 29 6 0.000000607 0.000000798 0.000000323 30 6 0.000000358 0.000000499 0.000000178 31 6 0.000000216 0.000000276 0.000000023 32 1 -0.000000817 0.000000611 0.000001153 33 1 -0.000000505 0.000000429 0.000000659 34 1 0.000000078 0.000000092 0.000000181 35 1 0.000000166 -0.000000269 -0.000000379 36 1 -0.000000401 -0.000001107 -0.000000799 37 1 -0.000000563 -0.000001083 -0.000000492 38 1 -0.000000641 -0.000000948 -0.000000371 39 1 0.000000154 0.000000105 -0.000000040 40 1 0.000000249 -0.000000028 -0.000000162 41 1 0.000000515 0.000000767 0.000000337 42 1 0.000000717 0.000001001 0.000000362 43 1 0.000000352 0.000000390 0.000000084 44 1 -0.000000428 -0.000000149 0.000000171 45 1 -0.000000437 -0.000000233 0.000000110 46 1 0.000000754 0.000000121 -0.000000445 47 1 0.000000748 -0.000000231 -0.000000785 48 1 0.000000768 0.000000140 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001247 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000045 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 42 DE= 3.27D-11 DEPred=-1.90D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00205 0.00245 0.00302 0.00329 0.00739 Eigenvalues --- 0.00826 0.00970 0.01369 0.01589 0.01653 Eigenvalues --- 0.01794 0.01881 0.02018 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02167 0.02174 0.02181 Eigenvalues --- 0.02194 0.02204 0.02208 0.02227 0.02233 Eigenvalues --- 0.02243 0.02251 0.02259 0.02267 0.02343 Eigenvalues --- 0.02385 0.02467 0.02523 0.03101 0.04371 Eigenvalues --- 0.04670 0.04819 0.05162 0.05369 0.05552 Eigenvalues --- 0.05615 0.05951 0.06419 0.06540 0.07259 Eigenvalues --- 0.07358 0.08295 0.08657 0.09617 0.12746 Eigenvalues --- 0.14748 0.15541 0.15828 0.15925 0.15948 Eigenvalues --- 0.15998 0.15999 0.16002 0.16005 0.16011 Eigenvalues --- 0.16017 0.16087 0.16145 0.16654 0.18568 Eigenvalues --- 0.19075 0.19846 0.20951 0.21550 0.21937 Eigenvalues --- 0.22162 0.22844 0.22976 0.23432 0.23630 Eigenvalues --- 0.23911 0.24439 0.24721 0.24920 0.24962 Eigenvalues --- 0.25028 0.25092 0.25117 0.25848 0.26723 Eigenvalues --- 0.27693 0.29037 0.29640 0.30126 0.31169 Eigenvalues --- 0.31523 0.33220 0.33750 0.34440 0.34529 Eigenvalues --- 0.34603 0.34689 0.34802 0.34964 0.35331 Eigenvalues --- 0.35416 0.35442 0.35461 0.35490 0.35500 Eigenvalues --- 0.35673 0.35885 0.35987 0.36138 0.36218 Eigenvalues --- 0.38487 0.39343 0.41246 0.41828 0.42390 Eigenvalues --- 0.42877 0.44383 0.45292 0.45379 0.46252 Eigenvalues --- 0.46656 0.46870 0.47067 0.47547 0.47698 Eigenvalues --- 0.48009 0.48658 0.49646 0.50603 0.52378 Eigenvalues --- 0.53270 0.54220 0.54492 0.55917 0.59071 Eigenvalues --- 0.63257 0.66591 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.36239635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43353 0.56647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28662 -0.00000 -0.00000 0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R5 2.64891 0.00000 -0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 0.00000 2.93743 R19 2.06273 0.00000 -0.00000 0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 -0.00000 0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 -0.00000 0.00000 2.59232 R30 2.04177 0.00000 -0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 -0.00000 0.00000 2.77729 R32 2.70180 0.00000 -0.00000 0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 -0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R39 2.64821 0.00000 -0.00000 0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 -0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 -0.00000 0.00000 0.00000 2.63917 R45 2.62081 0.00000 0.00000 -0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 -0.00000 0.00000 1.56342 A2 1.86149 -0.00000 -0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 0.00000 1.91341 A4 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A5 2.26267 0.00000 0.00000 -0.00000 0.00000 2.26267 A6 1.78603 0.00000 -0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 -0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 -0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 0.00000 0.00000 -0.00000 0.00000 2.01219 A10 2.12080 -0.00000 -0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A13 2.14603 0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 -0.00000 0.00000 2.20833 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90212 0.00000 0.00000 -0.00000 0.00000 1.90213 A17 1.85484 0.00000 -0.00000 0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 -0.00000 0.00000 1.92669 A19 1.91229 0.00000 -0.00000 0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92569 A23 1.86987 0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 0.00000 -0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 -0.00000 -0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A27 1.94549 -0.00000 -0.00000 0.00000 0.00000 1.94549 A28 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A29 1.88417 0.00000 -0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 -0.00000 -0.00000 0.00000 -0.00000 1.91124 A31 1.90311 0.00000 -0.00000 0.00000 0.00000 1.90311 A32 1.88959 -0.00000 -0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 -0.00000 -0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A35 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 0.00000 -0.00000 0.00000 0.00000 1.89718 A37 1.89466 0.00000 0.00000 -0.00000 0.00000 1.89466 A38 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A39 1.98143 0.00000 -0.00000 -0.00000 -0.00000 1.98143 A40 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 -0.00000 0.00000 0.00000 0.00000 1.92832 A43 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 0.00000 0.00000 -0.00000 0.00000 2.24730 A45 1.98959 -0.00000 -0.00000 -0.00000 -0.00000 1.98959 A46 2.08835 -0.00000 -0.00000 -0.00000 -0.00000 2.08835 A47 2.20513 0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09317 0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 -0.00000 -0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 -0.00000 -0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.135419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962251 7.976458 6.689524 2 9 0 -2.018757 10.803916 2.789790 3 9 0 2.369899 9.382492 -0.061239 4 8 0 1.086279 8.435725 4.455819 5 7 0 1.114152 11.200280 5.100157 6 7 0 2.096287 10.928760 5.985910 7 7 0 2.723674 12.599145 4.592850 8 7 0 -0.483927 7.381197 6.490536 9 7 0 3.759247 4.203537 11.984446 10 6 0 3.034984 11.792279 5.640007 11 6 0 1.507075 12.193464 4.279038 12 6 0 -0.113064 10.439066 5.103833 13 6 0 -0.055377 9.197373 4.170505 14 6 0 -1.348501 8.336354 4.371878 15 6 0 -1.354746 7.108749 3.451424 16 6 0 -1.468039 7.891197 5.803583 17 6 0 -2.180922 7.281035 8.049386 18 6 0 -0.860355 7.035510 7.770728 19 6 0 2.978632 4.687944 11.271729 20 6 0 0.126796 6.442308 8.683741 21 6 0 -0.106235 6.378196 10.065412 22 6 0 0.822689 5.802361 10.916475 23 6 0 2.016649 5.281943 10.396581 24 6 0 2.264918 5.349390 9.019028 25 6 0 1.326713 5.924595 8.176032 26 6 0 0.058437 9.651185 2.719120 27 6 0 1.176155 9.303340 1.958988 28 6 0 1.283460 9.733289 0.644817 29 6 0 0.309815 10.510780 0.036320 30 6 0 -0.809802 10.865621 0.782224 31 6 0 -0.914503 10.434890 2.094897 32 1 0 3.977114 11.845159 6.168732 33 1 0 0.882160 12.584842 3.488357 34 1 0 0.932560 8.015380 5.323115 35 1 0 -2.212061 8.964405 4.134913 36 1 0 -2.731001 7.073121 8.955793 37 1 0 -1.014138 6.798732 10.485701 38 1 0 0.635793 5.759903 11.984136 39 1 0 3.189440 4.948560 8.617312 40 1 0 1.514681 5.971169 7.109265 41 1 0 1.956937 8.699805 2.404502 42 1 0 0.428939 10.828493 -0.993374 43 1 0 -1.603650 11.471433 0.359214 44 1 0 -0.937722 11.093533 4.815578 45 1 0 -0.268807 10.114818 6.134379 46 1 0 -0.466697 6.498852 3.631507 47 1 0 -2.242583 6.497894 3.634924 48 1 0 -1.359705 7.414538 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908424 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646607 4.245612 4.790392 0.000000 5 N 5.434720 3.912801 5.614380 2.838788 0.000000 6 N 5.899150 5.211943 6.247705 3.094596 1.350138 7 N 7.622010 5.381870 5.668559 4.475926 2.191973 8 N 2.556564 5.269367 7.421271 2.778066 4.367197 9 N 9.351452 12.707951 13.185233 9.040819 10.165844 10 C 7.185318 5.885651 6.225240 4.057857 2.081225 11 C 6.600641 4.071878 5.242522 3.785357 1.347234 12 C 4.086162 3.019864 5.827472 2.423163 1.444133 13 C 4.035593 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846703 15 C 3.717834 3.812207 5.601936 2.954366 5.055137 16 C 1.739205 4.227313 7.165882 2.938965 4.255884 17 C 1.715608 6.332482 9.534586 4.992157 5.908972 18 C 2.544082 6.352363 8.791050 4.091284 5.326907 19 C 8.191765 11.589749 12.281917 8.005217 9.163794 20 C 3.984060 7.639743 9.494781 4.771755 6.037818 21 C 4.701903 8.728082 10.849244 6.092869 7.028201 22 C 6.076149 9.956524 11.649953 6.981702 7.940532 23 C 6.766988 10.229367 11.238562 6.790036 7.993330 24 C 6.296933 9.322292 9.936205 5.633607 7.135456 25 C 4.981472 8.000722 8.994327 4.494838 6.110569 26 C 5.262449 2.376660 3.625666 2.355828 3.030440 27 C 6.423784 3.626213 2.347894 2.644806 3.670036 28 C 7.592826 4.080660 1.342357 4.030668 4.693695 29 C 7.835454 3.617979 2.350851 4.943756 5.173472 30 C 6.919284 2.344291 3.608545 4.795290 4.739001 31 C 5.598907 1.355889 4.067402 3.684256 3.705786 32 H 7.961964 6.960740 6.889151 4.786987 3.123184 33 H 6.801778 3.474912 5.006800 4.265305 2.137459 34 H 4.127728 4.785806 5.738136 0.975973 3.197855 35 H 2.839870 2.287033 6.227106 3.355820 4.122441 36 H 2.450606 7.241941 10.614105 6.056243 6.832611 37 H 4.426414 8.733716 11.373894 6.591735 7.273742 38 H 6.774360 10.817795 12.697296 8.002407 8.787246 39 H 7.122348 9.765783 9.780012 5.822511 7.467343 40 H 4.923443 7.382309 7.986529 3.646689 5.616096 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869115 4.506013 2.593669 5.987582 6.143196 43 H 7.357546 2.554524 4.508830 5.764843 5.471427 44 H 4.162517 2.314375 6.136071 3.360052 2.074263 45 H 3.483592 3.837115 6.773828 2.733711 2.039711 46 H 4.214568 4.653058 5.477045 2.615856 5.172953 47 H 3.469100 4.393879 6.577044 3.938321 5.960454 48 H 4.611252 3.474526 4.883864 3.352959 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415581 6.412246 0.000000 9 N 9.163869 11.233625 7.634467 0.000000 10 C 1.321539 1.358118 5.706468 9.917936 0.000000 11 C 2.204555 1.320292 5.657979 11.326276 2.085112 12 C 2.428804 3.601962 3.378024 10.060787 3.468266 13 C 3.305004 4.412885 2.977364 10.027334 4.294566 14 C 4.603502 5.899392 2.479622 10.055867 5.724203 15 C 5.738095 6.934034 3.173131 10.363670 6.781967 16 C 4.686625 6.418809 1.304024 8.895303 5.960068 17 C 5.988184 8.017793 2.306477 7.761527 7.304936 18 C 5.204296 7.341540 1.378436 6.864125 6.506956 19 C 8.225947 10.356618 6.488662 1.162745 9.065927 20 C 5.593339 7.834910 2.462649 5.394575 6.807647 21 C 6.496235 8.755429 3.732077 4.832575 7.665752 22 C 7.225821 9.476194 4.877387 3.510010 8.283386 23 C 7.165676 9.366143 5.090868 2.592474 8.126898 24 C 6.352764 8.506495 4.251783 3.512791 7.315846 25 C 5.516389 7.703267 2.870715 4.835625 6.616595 26 C 4.056716 4.393726 4.435153 11.367459 4.687824 27 C 4.439002 4.493816 5.194751 11.540804 4.816634 28 C 5.533273 5.086680 6.544343 12.856705 5.679717 29 C 6.226059 5.563268 7.216733 13.944089 6.361611 30 C 5.960510 5.478269 6.695687 13.811203 6.264114 31 C 4.944568 4.915293 5.369552 12.588760 5.478025 32 H 2.100172 2.150119 6.319130 9.605435 1.081645 33 H 3.233340 2.147391 6.160942 12.276296 3.145220 34 H 3.206453 4.975167 1.942034 8.178853 4.334232 35 H 5.083969 6.146749 3.322944 10.951600 6.147654 36 H 6.854842 8.906498 3.349886 7.715605 8.155456 37 H 6.854195 9.074234 4.072067 5.636175 8.050568 38 H 8.051636 10.284240 5.836266 3.489734 9.077094 39 H 6.624353 8.657060 4.892292 3.495330 7.464897 40 H 5.116434 7.191945 2.522982 5.650663 6.193170 41 H 4.220681 4.536696 4.938848 10.734993 4.603702 42 H 7.176386 6.293403 8.290120 14.946732 7.191808 43 H 6.756015 6.158015 7.454993 14.721719 7.036096 44 H 3.256077 3.965136 4.097908 10.996646 4.117077 45 H 2.505637 4.183675 2.765105 9.240766 3.738089 46 H 5.633488 6.950988 2.992137 9.638396 6.657042 47 H 6.632157 7.925062 3.468085 10.535679 7.739740 48 H 6.093885 6.953587 4.181058 11.328304 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893156 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969384 2.523619 1.504073 2.481474 17 C 7.207552 4.788055 4.820374 3.915443 4.674774 18 C 6.663416 4.388048 4.275891 3.671875 4.348123 19 C 10.363206 8.982033 8.942457 8.924288 9.262593 20 C 7.374441 5.370972 5.290828 4.935187 5.478709 21 C 8.360756 6.411550 6.534544 6.147678 6.770327 22 C 9.239597 7.494095 7.602974 7.346219 7.885104 23 C 9.244086 7.690564 7.641198 7.546569 7.933394 24 C 8.359616 6.847506 6.610515 6.601117 6.869900 25 C 7.383618 5.647283 5.354017 5.238792 5.560070 26 C 3.315883 2.517345 1.524932 2.537688 2.999556 27 C 3.720881 3.583575 2.533517 3.623670 3.667295 28 C 4.394317 4.725593 3.809221 4.771753 4.661050 29 C 4.718635 5.085633 4.353148 5.125934 5.099756 30 C 4.399862 4.398147 3.851319 4.424138 4.640654 31 C 3.705009 3.113844 2.564702 3.126796 3.619004 32 H 3.129434 4.454286 5.221558 6.625902 7.631912 33 H 1.081144 2.864366 3.580398 4.879151 5.915464 34 H 4.344716 2.648710 1.923964 2.492211 3.091436 35 H 4.927430 2.742120 2.169522 1.093772 2.155367 36 H 8.127191 5.746370 5.879659 4.951701 5.673925 37 H 8.601297 6.559608 6.823078 6.313075 7.049339 38 H 10.075633 8.354275 8.564271 8.277801 8.865033 39 H 8.610436 7.307306 6.953800 7.077695 7.211272 40 H 6.835730 5.160756 4.637864 4.613588 4.786179 41 H 3.990228 3.820514 2.723188 3.863752 3.820308 42 H 5.551923 6.133626 5.436981 6.177052 6.064178 43 H 5.055982 5.079276 4.700473 5.098558 5.353198 44 H 2.734000 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178086 2.726735 4.173004 46 H 6.061657 4.221148 2.782395 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612761 5.701394 0.000000 20 C 3.596955 2.536027 1.469676 4.231837 0.000000 21 C 4.723014 3.030479 2.503265 3.718677 1.402651 22 C 5.979325 4.407761 3.774787 2.452799 2.424645 23 C 6.328261 5.208195 4.271680 1.429730 2.802109 24 C 5.543900 4.943374 3.764118 2.453887 2.424551 25 C 4.160129 3.762908 2.486297 3.720414 1.401997 26 C 3.865436 6.248526 5.762350 10.310597 6.773350 27 C 4.875123 7.242419 6.562526 10.548836 7.383018 28 C 6.130001 8.534819 7.915337 11.885300 8.763145 29 C 6.579081 8.991343 8.559665 12.932998 9.558444 30 C 5.873204 8.218325 7.969409 12.749338 9.103674 31 C 4.531129 6.856133 6.616175 11.506439 7.774180 32 H 6.739202 7.892370 7.007155 8.846653 7.095140 33 H 5.737074 7.636480 7.222891 11.284373 8.080428 34 H 2.451355 4.203045 3.188337 7.116477 3.797053 35 H 2.118916 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080457 2.214749 6.607006 2.939208 37 H 4.829258 2.744018 2.729614 4.584264 2.162367 38 H 6.867878 5.072473 4.649563 2.673110 3.408425 39 H 6.186137 5.882497 4.633886 2.675498 3.408149 40 H 3.779937 4.032004 2.685358 4.595207 2.151085 41 H 4.892654 7.141394 6.285172 9.786041 6.919143 42 H 7.643616 10.058198 9.636310 13.951345 10.629038 43 H 6.517488 8.776755 8.669512 13.641701 9.878476 44 H 3.392985 5.151523 5.020602 9.902084 6.142457 45 H 2.547955 3.918388 3.536906 8.147956 4.488104 46 H 2.767531 4.802920 4.192388 8.574536 5.087288 47 H 2.691522 4.483814 4.393684 9.426440 5.577418 48 H 3.436165 5.707983 5.404844 10.243100 6.527680 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044102 9.088133 9.048109 7.941211 6.728587 27 C 8.712927 9.623844 9.384617 8.164759 7.077445 28 C 10.096312 11.007791 10.744717 9.503117 8.439622 29 C 10.855139 11.866341 11.729836 10.542838 9.397984 30 C 10.334871 11.445727 11.471798 10.379192 9.145864 31 C 8.979932 10.114267 10.201102 9.160492 7.895950 32 H 7.857833 8.307037 8.049468 7.297316 6.790210 33 H 9.097090 10.058953 10.116471 9.211521 8.156643 34 H 5.123363 6.016245 5.864042 4.747889 3.558915 35 H 6.803955 8.074517 8.405415 7.547599 6.172035 36 H 2.933184 4.252977 5.274881 5.285305 4.288611 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266565 9.062858 8.692449 7.421057 6.435024 42 H 11.932657 12.932964 12.767777 11.560259 10.437060 43 H 11.063164 12.226253 12.335522 11.288827 10.022829 44 H 7.105387 8.265379 8.581986 7.805195 6.567971 45 H 5.426030 6.531240 6.837131 6.119662 4.926663 46 H 6.445125 7.430907 7.308496 6.148851 4.919228 47 H 6.777129 7.930992 8.083291 7.115138 5.804327 48 H 7.833741 8.935997 8.936175 7.821954 6.540032 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662983 5.659343 6.498415 7.268847 7.272450 33 H 3.142704 3.632308 4.046988 4.067661 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054661 4.101399 36 H 7.302292 8.318355 9.605452 10.031005 9.213104 37 H 8.343062 9.152883 10.523002 11.167888 10.523250 38 H 10.065581 10.646667 12.032764 12.861859 12.395197 39 H 8.167407 8.206747 9.491420 10.623745 10.601610 40 H 5.910714 6.143559 7.483054 8.490367 8.330085 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979117 4.917231 4.973657 4.041813 45 H 3.462085 4.492249 5.717550 6.138234 5.431568 46 H 3.323465 3.655330 4.737610 5.442785 5.225400 47 H 4.009568 4.729382 5.642827 5.963887 5.409972 48 H 2.667218 3.192921 3.930891 4.239361 3.851911 31 32 33 34 35 31 C 0.000000 32 H 6.520193 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965037 4.924314 0.000000 35 H 2.829779 7.123275 4.806225 3.493009 0.000000 36 H 7.853219 8.691310 8.563111 5.244604 5.204531 37 H 9.145336 8.307541 9.275659 5.649969 6.815986 38 H 11.047894 9.056141 10.900402 7.038781 8.943680 39 H 9.459602 7.360642 9.483804 5.034940 8.086725 40 H 7.139301 6.438318 7.566487 2.776327 5.629817 41 H 3.369205 5.305073 4.174135 3.167979 4.521602 42 H 3.390748 8.057228 4.834882 6.932913 6.062098 43 H 2.135870 8.064435 4.148550 6.558733 4.572883 44 H 2.799368 5.152823 2.701387 3.637386 2.573019 45 H 4.103265 4.585097 3.798313 2.551288 3.016214 46 H 4.249011 7.400539 6.235318 2.668205 3.062461 47 H 4.431187 8.584757 6.843715 3.903112 2.516863 48 H 3.068431 7.892881 5.739110 3.761153 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315929 0.000000 38 H 4.714944 2.459012 0.000000 39 H 6.299202 4.958233 4.302894 0.000000 40 H 4.759178 4.298849 4.957968 2.474824 0.000000 41 H 8.218411 8.817434 10.107316 7.361379 5.456724 42 H 11.093871 12.251147 13.933741 11.599968 9.509216 43 H 9.721998 11.168142 13.144409 11.563640 9.248788 44 H 6.043255 7.113469 9.072583 8.321498 6.124858 45 H 4.824386 5.521408 7.348690 6.694375 4.615307 46 H 5.814197 6.882558 8.457419 6.374088 4.037216 47 H 5.374112 6.966543 8.862224 7.532031 5.144464 48 H 6.704062 8.114121 9.926236 8.087109 5.700905 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973436 4.521665 0.000000 45 H 4.568171 7.197294 6.080686 1.773292 0.000000 46 H 3.496246 6.398240 6.060291 4.768122 4.402129 47 H 4.898808 6.878391 5.989542 4.921026 4.819253 48 H 3.556969 5.136670 4.548887 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2731305241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000011 -0.000009 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1398 610. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000113 -0.000000833 -0.000000711 2 9 0.000000039 -0.000000065 -0.000000083 3 9 0.000000839 0.000001240 0.000000497 4 8 0.000000196 0.000000304 0.000000113 5 7 -0.000000473 0.000000324 0.000000472 6 7 -0.000000528 0.000000209 0.000000743 7 7 -0.000000764 0.000000638 0.000000999 8 7 0.000000031 -0.000000344 -0.000000267 9 7 -0.000000294 -0.000000337 -0.000000002 10 6 -0.000000664 0.000000478 0.000001028 11 6 -0.000000482 0.000000395 0.000000738 12 6 -0.000000368 -0.000000064 0.000000210 13 6 0.000000107 0.000000139 0.000000027 14 6 0.000000242 -0.000000174 -0.000000328 15 6 0.000000654 -0.000000034 -0.000000526 16 6 0.000000021 -0.000000381 -0.000000449 17 6 -0.000000147 -0.000000902 -0.000000666 18 6 -0.000000104 -0.000000607 -0.000000388 19 6 -0.000000360 -0.000000314 -0.000000152 20 6 -0.000000159 -0.000000523 -0.000000426 21 6 -0.000000391 -0.000000784 -0.000000442 22 6 -0.000000422 -0.000000739 -0.000000310 23 6 -0.000000247 -0.000000414 -0.000000220 24 6 -0.000000044 -0.000000154 -0.000000127 25 6 -0.000000002 -0.000000220 -0.000000153 26 6 0.000000284 0.000000352 0.000000124 27 6 0.000000480 0.000000701 0.000000273 28 6 0.000000621 0.000000923 0.000000369 29 6 0.000000601 0.000000812 0.000000292 30 6 0.000000384 0.000000485 0.000000144 31 6 0.000000227 0.000000263 0.000000077 32 1 -0.000000772 0.000000617 0.000001176 33 1 -0.000000419 0.000000387 0.000000757 34 1 0.000000129 0.000000134 0.000000037 35 1 0.000000153 -0.000000304 -0.000000394 36 1 -0.000000364 -0.000001137 -0.000000768 37 1 -0.000000580 -0.000001023 -0.000000493 38 1 -0.000000633 -0.000000924 -0.000000370 39 1 0.000000116 0.000000088 -0.000000014 40 1 0.000000208 -0.000000025 -0.000000163 41 1 0.000000516 0.000000789 0.000000317 42 1 0.000000713 0.000000998 0.000000369 43 1 0.000000342 0.000000388 0.000000094 44 1 -0.000000382 -0.000000157 0.000000165 45 1 -0.000000428 -0.000000220 0.000000129 46 1 0.000000730 0.000000121 -0.000000453 47 1 0.000000732 -0.000000236 -0.000000774 48 1 0.000000775 0.000000129 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001240 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 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 43 DE= 5.78D-11 DEPred=-2.14D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00214 0.00254 0.00301 0.00333 0.00708 Eigenvalues --- 0.00809 0.00965 0.01396 0.01560 0.01632 Eigenvalues --- 0.01794 0.01881 0.02010 0.02061 0.02067 Eigenvalues --- 0.02129 0.02140 0.02163 0.02174 0.02183 Eigenvalues --- 0.02191 0.02203 0.02208 0.02227 0.02231 Eigenvalues --- 0.02244 0.02251 0.02264 0.02265 0.02346 Eigenvalues --- 0.02385 0.02469 0.02522 0.03095 0.04434 Eigenvalues --- 0.04666 0.04832 0.05074 0.05327 0.05544 Eigenvalues --- 0.05610 0.05902 0.06346 0.06539 0.07241 Eigenvalues --- 0.07321 0.08289 0.08635 0.09641 0.12691 Eigenvalues --- 0.14523 0.15399 0.15830 0.15926 0.15964 Eigenvalues --- 0.15994 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16088 0.16144 0.16657 0.18461 Eigenvalues --- 0.19077 0.19608 0.20962 0.21680 0.22028 Eigenvalues --- 0.22098 0.22751 0.22996 0.23385 0.23625 Eigenvalues --- 0.23917 0.24460 0.24629 0.24870 0.24958 Eigenvalues --- 0.25022 0.25084 0.25109 0.25853 0.26786 Eigenvalues --- 0.27662 0.29048 0.29605 0.30034 0.31122 Eigenvalues --- 0.31639 0.33210 0.33819 0.34439 0.34528 Eigenvalues --- 0.34613 0.34690 0.34802 0.34925 0.35332 Eigenvalues --- 0.35416 0.35448 0.35462 0.35492 0.35502 Eigenvalues --- 0.35670 0.35884 0.35959 0.36176 0.36184 Eigenvalues --- 0.38501 0.39241 0.41201 0.41821 0.42362 Eigenvalues --- 0.42910 0.44392 0.45374 0.45799 0.46288 Eigenvalues --- 0.46348 0.46843 0.46992 0.47550 0.47742 Eigenvalues --- 0.48000 0.48614 0.49746 0.50361 0.52353 Eigenvalues --- 0.53144 0.53710 0.54223 0.55775 0.59088 Eigenvalues --- 0.63105 0.66502 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.19595122D-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= 2.14215662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 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D103 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D105 -0.01281 -0.00000 0.00000 0.00000 0.00000 -0.01281 D106 3.12641 -0.00000 0.00000 0.00000 0.00000 3.12641 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D112 -3.13796 0.00000 0.00000 -0.00000 -0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.178984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962246 7.976466 6.689526 2 9 0 -2.018758 10.803911 2.789788 3 9 0 2.369905 9.382498 -0.061236 4 8 0 1.086282 8.435729 4.455821 5 7 0 1.114145 11.200286 5.100156 6 7 0 2.096283 10.928769 5.985907 7 7 0 2.723659 12.599161 4.592850 8 7 0 -0.483925 7.381193 6.490535 9 7 0 3.759239 4.203520 11.984444 10 6 0 3.034975 11.792293 5.640004 11 6 0 1.507061 12.193474 4.279039 12 6 0 -0.113067 10.439066 5.103834 13 6 0 -0.055375 9.197373 4.170506 14 6 0 -1.348497 8.336351 4.371877 15 6 0 -1.354737 7.108745 3.451424 16 6 0 -1.468036 7.891195 5.803583 17 6 0 -2.180918 7.281043 8.049388 18 6 0 -0.860352 7.035511 7.770728 19 6 0 2.978626 4.687930 11.271727 20 6 0 0.126797 6.442306 8.683741 21 6 0 -0.106224 6.378216 10.065415 22 6 0 0.822698 5.802378 10.916478 23 6 0 2.016645 5.281933 10.396580 24 6 0 2.264904 5.349359 9.019024 25 6 0 1.326702 5.924568 8.176029 26 6 0 0.058439 9.651186 2.719121 27 6 0 1.176159 9.303344 1.958990 28 6 0 1.283464 9.733292 0.644819 29 6 0 0.309817 10.510781 0.036320 30 6 0 -0.809801 10.865618 0.782224 31 6 0 -0.914502 10.434888 2.094896 32 1 0 3.977106 11.845178 6.168728 33 1 0 0.882143 12.584850 3.488360 34 1 0 0.932563 8.015381 5.323116 35 1 0 -2.212059 8.964399 4.134909 36 1 0 -2.730995 7.073132 8.955797 37 1 0 -1.014116 6.798774 10.485705 38 1 0 0.635811 5.759937 11.984140 39 1 0 3.189416 4.948508 8.617306 40 1 0 1.514661 5.971126 7.109259 41 1 0 1.956943 8.699811 2.404505 42 1 0 0.428941 10.828493 -0.993374 43 1 0 -1.603651 11.471428 0.359212 44 1 0 -0.937729 11.093529 4.815579 45 1 0 -0.268808 10.114817 6.134379 46 1 0 -0.466686 6.498849 3.631511 47 1 0 -2.242572 6.497887 3.634923 48 1 0 -1.359692 7.414532 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908418 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646606 4.245612 4.790392 0.000000 5 N 5.434711 3.912799 5.614379 2.838789 0.000000 6 N 5.899144 5.211941 6.247701 3.094595 1.350138 7 N 7.622000 5.381865 5.668561 4.475930 2.191973 8 N 2.556565 5.269368 7.421271 2.778068 4.367202 9 N 9.351452 12.707954 13.185237 9.040822 10.165859 10 C 7.185311 5.885647 6.225237 4.057859 2.081225 11 C 6.600630 4.071873 5.242525 3.785361 1.347234 12 C 4.086152 3.019864 5.827472 2.423163 1.444133 13 C 4.035589 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846703 15 C 3.717839 3.812209 5.601936 2.954365 5.055137 16 C 1.739205 4.227311 7.165882 2.938965 4.255884 17 C 1.715609 6.332478 9.534585 4.992156 5.908965 18 C 2.544082 6.352362 8.791050 4.091284 5.326908 19 C 8.191764 11.589752 12.281920 8.005220 9.163807 20 C 3.984060 7.639743 9.494781 4.771756 6.037823 21 C 4.701903 8.728075 10.849238 6.092862 7.028190 22 C 6.076149 9.956520 11.649949 6.981698 7.940526 23 C 6.766988 10.229369 11.238565 6.790039 7.993342 24 C 6.296932 9.322300 9.936214 5.633618 7.135483 25 C 4.981471 8.000730 8.994336 4.494850 6.110596 26 C 5.262446 2.376660 3.625666 2.355828 3.030438 27 C 6.423782 3.626213 2.347894 2.644806 3.670036 28 C 7.592824 4.080660 1.342358 4.030668 4.693694 29 C 7.835451 3.617979 2.350851 4.943756 5.173470 30 C 6.919280 2.344291 3.608545 4.795290 4.738999 31 C 5.598903 1.355888 4.067402 3.684255 3.705784 32 H 7.961958 6.960736 6.889146 4.786988 3.123184 33 H 6.801765 3.474906 5.006808 4.265310 2.137459 34 H 4.127727 4.785806 5.738136 0.975973 3.197859 35 H 2.839870 2.287033 6.227104 3.355820 4.122442 36 H 2.450606 7.241937 10.614105 6.056241 6.832603 37 H 4.426415 8.733703 11.373882 6.591722 7.273716 38 H 6.774360 10.817787 12.697288 8.002398 8.787232 39 H 7.122346 9.765796 9.780028 5.822528 7.467384 40 H 4.923440 7.382323 7.986545 3.646713 5.616140 41 H 6.563768 4.514629 2.591616 2.244034 3.772164 42 H 8.869113 4.506013 2.593669 5.987582 6.143195 43 H 7.357541 2.554524 4.508830 5.764843 5.471424 44 H 4.162503 2.314375 6.136073 3.360052 2.074263 45 H 3.483582 3.837116 6.773828 2.733710 2.039711 46 H 4.214573 4.653061 5.477048 2.615855 5.172954 47 H 3.469110 4.393880 6.577044 3.938321 5.960454 48 H 4.611258 3.474529 4.883862 3.352956 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415589 6.412254 0.000000 9 N 9.163888 11.233649 7.634467 0.000000 10 C 1.321539 1.358118 5.706476 9.917961 0.000000 11 C 2.204555 1.320292 5.657985 11.326294 2.085112 12 C 2.428804 3.601962 3.378026 10.060794 3.468266 13 C 3.305003 4.412886 2.977365 10.027337 4.294566 14 C 4.603503 5.899393 2.479622 10.055866 5.724204 15 C 5.738095 6.934035 3.173127 10.363663 6.781967 16 C 4.686626 6.418810 1.304024 8.895302 5.960069 17 C 5.988181 8.017787 2.306477 7.761526 7.304933 18 C 5.204300 7.341543 1.378436 6.864124 6.506960 19 C 8.225965 10.356640 6.488661 1.162745 9.065950 20 C 5.593347 7.834918 2.462649 5.394575 6.807657 21 C 6.496226 8.755419 3.732075 4.832575 7.665743 22 C 7.225817 9.476190 4.877386 3.510010 8.283383 23 C 7.165691 9.366161 5.090868 2.592474 8.126918 24 C 6.352799 8.506533 4.251784 3.512791 7.315886 25 C 5.516423 7.703302 2.870717 4.835625 6.616632 26 C 4.056713 4.393725 4.435154 11.367462 4.687821 27 C 4.438998 4.493817 5.194752 11.540807 4.816631 28 C 5.533269 5.086680 6.544344 12.856708 5.679714 29 C 6.226055 5.563266 7.216733 13.944092 6.361606 30 C 5.960507 5.478265 6.695688 13.811206 6.264109 31 C 4.944564 4.915290 5.369552 12.588763 5.478021 32 H 2.100172 2.150119 6.319139 9.605465 1.081645 33 H 3.233340 2.147390 6.160946 12.276312 3.145220 34 H 3.206457 4.975173 1.942036 8.178855 4.334238 35 H 5.083971 6.146749 3.322944 10.951601 6.147655 36 H 6.854838 8.906489 3.349886 7.715603 8.155451 37 H 6.854168 9.074205 4.072063 5.636176 8.050540 38 H 8.051621 10.284224 5.836264 3.489734 9.077080 39 H 6.624403 8.657116 4.892295 3.495329 7.464956 40 H 5.116486 7.191999 2.522986 5.650663 6.193227 41 H 4.220678 4.536700 4.938849 10.734996 4.603701 42 H 7.176381 6.293401 8.290120 14.946735 7.191803 43 H 6.756012 6.158010 7.454994 14.721722 7.036091 44 H 3.256078 3.965135 4.097908 10.996652 4.117077 45 H 2.505637 4.183675 2.765108 9.240772 3.738090 46 H 5.633488 6.950991 2.992131 9.638386 6.657043 47 H 6.632157 7.925063 3.468081 10.535671 7.739741 48 H 6.093883 6.953587 4.181055 11.328297 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380770 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969382 2.523619 1.504073 2.481474 17 C 7.207545 4.788048 4.820372 3.915443 4.674777 18 C 6.663417 4.388045 4.275890 3.671874 4.348122 19 C 10.363223 8.982040 8.942460 8.924287 9.262587 20 C 7.374446 5.370973 5.290829 4.935187 5.478706 21 C 8.360745 6.411539 6.534538 6.147675 6.770327 22 C 9.239592 7.494088 7.602969 7.346217 7.885102 23 C 9.244100 7.690569 7.641200 7.546569 7.933388 24 C 8.359647 6.847523 6.610525 6.601118 6.869891 25 C 7.383647 5.647301 5.354027 5.238793 5.560061 26 C 3.315883 2.517345 1.524932 2.537688 2.999557 27 C 3.720884 3.583575 2.533517 3.623670 3.667296 28 C 4.394319 4.725593 3.809221 4.771752 4.661050 29 C 4.718634 5.085634 4.353148 5.125934 5.099757 30 C 4.399860 4.398148 3.851319 4.424138 4.640656 31 C 3.705007 3.113844 2.564702 3.126795 3.619006 32 H 3.129434 4.454286 5.221558 6.625903 7.631912 33 H 1.081144 2.864366 3.580400 4.879150 5.915465 34 H 4.344721 2.648712 1.923964 2.492210 3.091433 35 H 4.927429 2.742121 2.169523 1.093772 2.155367 36 H 8.127182 5.746362 5.879656 4.951701 5.673929 37 H 8.601269 6.559585 6.823064 6.313070 7.049341 38 H 10.075617 8.354261 8.564262 8.277798 8.865033 39 H 8.610482 7.307332 6.953816 7.077697 7.211260 40 H 6.835775 5.160786 4.637883 4.613591 4.786165 41 H 3.990232 3.820514 2.723188 3.863753 3.820308 42 H 5.551923 6.133626 5.436981 6.177052 6.064179 43 H 5.055979 5.079277 4.700472 5.098558 5.353199 44 H 2.733999 1.091549 2.188624 2.822700 4.232413 45 H 3.304060 1.091520 2.178085 2.726736 4.173004 46 H 6.061660 4.221148 2.782395 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741726 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723013 3.030481 2.503264 3.718677 1.402651 22 C 5.979324 4.407762 3.774787 2.452799 2.424645 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943372 3.764117 2.453887 2.424551 25 C 4.160130 3.762906 2.486296 3.720413 1.401997 26 C 3.865436 6.248523 5.762349 10.310600 6.773350 27 C 4.875122 7.242418 6.562525 10.548839 7.383019 28 C 6.130001 8.534818 7.915336 11.885303 8.763146 29 C 6.579081 8.991342 8.559665 12.933000 9.558444 30 C 5.873203 8.218322 7.969408 12.749341 9.103674 31 C 4.531128 6.856130 6.616174 11.506442 7.774181 32 H 6.739205 7.892368 7.007161 8.846681 7.095153 33 H 5.737072 7.636471 7.222890 11.284388 8.080432 34 H 2.451356 4.203044 3.188337 7.116479 3.797054 35 H 2.118916 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080458 2.214748 6.607004 2.939207 37 H 4.829255 2.744021 2.729613 4.584264 2.162366 38 H 6.867876 5.072474 4.649563 2.673110 3.408425 39 H 6.186138 5.882494 4.633886 2.675498 3.408149 40 H 3.779939 4.032001 2.685357 4.595207 2.151085 41 H 4.892654 7.141393 6.285173 9.786044 6.919145 42 H 7.643615 10.058196 9.636310 13.951348 10.629039 43 H 6.517486 8.776752 8.669511 13.641704 9.878476 44 H 3.392981 5.151513 5.020598 9.902090 6.142456 45 H 2.547954 3.918380 3.536904 8.147962 4.488105 46 H 2.767530 4.802922 4.192386 8.574527 5.087283 47 H 2.691523 4.483820 4.393683 9.426432 5.577415 48 H 3.436165 5.707986 5.404843 10.243093 6.527676 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044096 9.088128 9.048111 7.941221 6.728597 27 C 8.712921 9.623839 9.384620 8.164768 7.077454 28 C 10.096306 11.007786 10.744719 9.503126 8.439631 29 C 10.855133 11.866336 11.729838 10.542846 9.397992 30 C 10.334865 11.445722 11.471800 10.379201 9.145872 31 C 8.979926 10.114263 10.201104 9.160501 7.895958 32 H 7.857825 8.307036 8.049492 7.297362 6.790252 33 H 9.097078 10.058947 10.116482 9.211548 8.156669 34 H 5.123357 6.016240 5.864044 4.747899 3.558926 35 H 6.803953 8.074515 8.405416 7.547601 6.172038 36 H 2.933187 4.252978 5.274879 5.285301 4.288606 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266559 9.062853 8.692452 7.421067 6.435034 42 H 11.932651 12.932959 12.767779 11.560267 10.437068 43 H 11.063158 12.226249 12.335524 11.288835 10.022836 44 H 7.105374 8.265370 8.581989 7.805209 6.567985 45 H 5.426017 6.531232 6.837136 6.119679 4.926680 46 H 6.445123 7.430904 7.308487 6.148838 4.919216 47 H 6.777133 7.930993 8.083284 7.115125 5.804313 48 H 7.833739 8.935994 8.936169 7.821945 6.540023 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662980 5.659339 6.498410 7.268841 7.272444 33 H 3.142707 3.632314 4.046994 4.067665 3.625135 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762479 4.040981 4.999061 5.054660 4.101398 36 H 7.302289 8.318353 9.605451 10.031003 9.213101 37 H 8.343049 9.152871 10.522990 11.167875 10.523237 38 H 10.065573 10.646659 12.032756 12.861850 12.395189 39 H 8.167422 8.206763 9.491436 10.623760 10.601624 40 H 5.910731 6.143577 7.483070 8.490382 8.330100 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979119 4.917233 4.973659 4.041815 45 H 3.462085 4.492248 5.717550 6.138234 5.431569 46 H 3.323467 3.655332 4.737613 5.442788 5.225403 47 H 4.009568 4.729382 5.642827 5.963887 5.409972 48 H 2.667218 3.192919 3.930890 4.239362 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520188 0.000000 33 H 3.129220 4.160563 0.000000 34 H 4.437011 4.965042 4.924319 0.000000 35 H 2.829778 7.123277 4.806223 3.493010 0.000000 36 H 7.853216 8.691306 8.563100 5.244603 5.204531 37 H 9.145323 8.307514 9.275631 5.649958 6.815982 38 H 11.047886 9.056127 10.900386 7.038774 8.943677 39 H 9.459616 7.360709 9.483845 5.034956 8.086729 40 H 7.139317 6.438379 7.566528 2.776351 5.629821 41 H 3.369205 5.305070 4.174143 3.167979 4.521601 42 H 3.390748 8.057222 4.834885 6.932912 6.062097 43 H 2.135870 8.064429 4.148547 6.558733 4.572881 44 H 2.799369 5.152823 2.701386 3.637386 2.573019 45 H 4.103266 4.585097 3.798312 2.551289 3.016217 46 H 4.249014 7.400540 6.235322 2.668201 3.062461 47 H 4.431188 8.584758 6.843716 3.903110 2.516862 48 H 3.068433 7.892879 5.739112 3.761149 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315938 0.000000 38 H 4.714947 2.459013 0.000000 39 H 6.299197 4.958234 4.302894 0.000000 40 H 4.759172 4.298849 4.957968 2.474824 0.000000 41 H 8.218410 8.817422 10.107308 7.361396 5.456744 42 H 11.093869 12.251135 13.933733 11.599983 9.509230 43 H 9.721994 11.168129 13.144401 11.563654 9.248802 44 H 6.043244 7.113444 9.072568 8.321522 6.124883 45 H 4.824377 5.521383 7.348675 6.694400 4.615337 46 H 5.814199 6.882559 8.457418 6.374072 4.037198 47 H 5.374119 6.966552 8.862228 7.532012 5.144442 48 H 6.704066 8.114122 9.926235 8.087098 5.700893 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973439 4.521667 0.000000 45 H 4.568170 7.197295 6.080687 1.773292 0.000000 46 H 3.496248 6.398243 6.060294 4.768121 4.402128 47 H 4.898808 6.878391 5.989542 4.921025 4.819254 48 H 3.556967 5.136670 4.548889 4.420032 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2729975466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000005 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1331 705. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 -0.000000844 -0.000000652 2 9 0.000000026 -0.000000055 -0.000000069 3 9 0.000000790 0.000001253 0.000000526 4 8 0.000000208 0.000000360 0.000000020 5 7 -0.000000394 0.000000051 0.000000657 6 7 -0.000000652 0.000000348 0.000000643 7 7 -0.000000566 0.000000598 0.000001013 8 7 0.000000059 -0.000000296 -0.000000337 9 7 -0.000000334 -0.000000303 -0.000000030 10 6 -0.000000735 0.000000479 0.000001004 11 6 -0.000000520 0.000000491 0.000000786 12 6 -0.000000281 0.000000076 0.000000219 13 6 0.000000143 -0.000000020 0.000000048 14 6 0.000000246 -0.000000188 -0.000000367 15 6 0.000000621 -0.000000025 -0.000000515 16 6 0.000000017 -0.000000437 -0.000000373 17 6 -0.000000250 -0.000000919 -0.000000641 18 6 -0.000000129 -0.000000560 -0.000000476 19 6 -0.000000441 -0.000000268 -0.000000246 20 6 -0.000000174 -0.000000520 -0.000000398 21 6 -0.000000383 -0.000000843 -0.000000279 22 6 -0.000000402 -0.000000762 -0.000000371 23 6 -0.000000171 -0.000000458 -0.000000138 24 6 0.000000000 -0.000000173 0.000000032 25 6 0.000000062 -0.000000199 -0.000000235 26 6 0.000000266 0.000000376 0.000000122 27 6 0.000000482 0.000000696 0.000000279 28 6 0.000000698 0.000000911 0.000000277 29 6 0.000000589 0.000000810 0.000000326 30 6 0.000000369 0.000000494 0.000000167 31 6 0.000000227 0.000000262 0.000000015 32 1 -0.000000793 0.000000616 0.000001155 33 1 -0.000000472 0.000000415 0.000000687 34 1 0.000000095 0.000000118 0.000000108 35 1 0.000000162 -0.000000284 -0.000000389 36 1 -0.000000383 -0.000001125 -0.000000786 37 1 -0.000000583 -0.000001057 -0.000000510 38 1 -0.000000658 -0.000000937 -0.000000407 39 1 0.000000120 0.000000126 -0.000000040 40 1 0.000000229 -0.000000009 -0.000000176 41 1 0.000000512 0.000000775 0.000000336 42 1 0.000000720 0.000000999 0.000000363 43 1 0.000000350 0.000000390 0.000000090 44 1 -0.000000411 -0.000000160 0.000000172 45 1 -0.000000436 -0.000000228 0.000000103 46 1 0.000000743 0.000000126 -0.000000448 47 1 0.000000742 -0.000000234 -0.000000782 48 1 0.000000771 0.000000135 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000039 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 44 DE= -2.77D-11 DEPred=-2.18D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00168 0.00246 0.00301 0.00327 0.00730 Eigenvalues --- 0.00824 0.00969 0.01372 0.01588 0.01651 Eigenvalues --- 0.01794 0.01880 0.02011 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02166 0.02174 0.02182 Eigenvalues --- 0.02194 0.02204 0.02208 0.02227 0.02233 Eigenvalues --- 0.02245 0.02252 0.02260 0.02265 0.02374 Eigenvalues --- 0.02396 0.02463 0.02528 0.03103 0.04411 Eigenvalues --- 0.04658 0.04790 0.05159 0.05358 0.05553 Eigenvalues --- 0.05617 0.05945 0.06427 0.06551 0.07267 Eigenvalues --- 0.07320 0.08293 0.08672 0.09636 0.12734 Eigenvalues --- 0.14780 0.15547 0.15836 0.15924 0.15945 Eigenvalues --- 0.15997 0.15999 0.16002 0.16005 0.16014 Eigenvalues --- 0.16018 0.16091 0.16137 0.16659 0.18529 Eigenvalues --- 0.19087 0.19810 0.20977 0.21749 0.21942 Eigenvalues --- 0.22154 0.22851 0.22978 0.23430 0.23635 Eigenvalues --- 0.23920 0.24536 0.24754 0.24922 0.24951 Eigenvalues --- 0.25023 0.25101 0.25127 0.25850 0.26746 Eigenvalues --- 0.27724 0.29062 0.29633 0.30173 0.31213 Eigenvalues --- 0.31666 0.33218 0.33804 0.34444 0.34529 Eigenvalues --- 0.34613 0.34687 0.34802 0.34963 0.35332 Eigenvalues --- 0.35416 0.35457 0.35469 0.35492 0.35500 Eigenvalues --- 0.35677 0.35883 0.35982 0.36152 0.36223 Eigenvalues --- 0.38385 0.39342 0.41016 0.41719 0.42404 Eigenvalues --- 0.42954 0.44400 0.45376 0.46020 0.46404 Eigenvalues --- 0.46673 0.46853 0.47036 0.47561 0.47730 Eigenvalues --- 0.48008 0.48661 0.49836 0.50445 0.52333 Eigenvalues --- 0.53358 0.54151 0.54777 0.55907 0.59152 Eigenvalues --- 0.63241 0.66778 1.26157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.69511662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68212655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54591 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 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R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 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D102 0.01139 0.00000 0.00000 0.00000 0.00000 0.01139 D103 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D105 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01280 D106 3.12641 0.00000 0.00000 -0.00000 -0.00000 3.12641 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D109 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00384 D112 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D115 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D116 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000435 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.440442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962264 7.976435 6.689520 2 9 0 -2.018750 10.803936 2.789801 3 9 0 2.369869 9.382457 -0.061258 4 8 0 1.086271 8.435717 4.455814 5 7 0 1.114179 11.200266 5.100153 6 7 0 2.096297 10.928748 5.985925 7 7 0 2.723726 12.599103 4.592846 8 7 0 -0.483930 7.381213 6.490543 9 7 0 3.759263 4.203585 11.984455 10 6 0 3.035010 11.792250 5.640022 11 6 0 1.507126 12.193433 4.279023 12 6 0 -0.113049 10.439071 5.103832 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348509 8.336369 4.371884 15 6 0 -1.354776 7.108769 3.451424 16 6 0 -1.468046 7.891204 5.803588 17 6 0 -2.180935 7.281007 8.049379 18 6 0 -0.860362 7.035505 7.770727 19 6 0 2.978645 4.687982 11.271734 20 6 0 0.126793 6.442311 8.683742 21 6 0 -0.106279 6.378117 10.065404 22 6 0 0.822650 5.802293 10.916467 23 6 0 2.016657 5.281968 10.396585 24 6 0 2.264966 5.349496 9.019043 25 6 0 1.326755 5.924689 8.176046 26 6 0 0.058430 9.651183 2.719118 27 6 0 1.176139 9.303323 1.958978 28 6 0 1.283440 9.733268 0.644805 29 6 0 0.309799 10.510771 0.036315 30 6 0 -0.809808 10.865625 0.782226 31 6 0 -0.914505 10.434896 2.094900 32 1 0 3.977133 11.845126 6.168759 33 1 0 0.882228 12.584804 3.488326 34 1 0 0.932554 8.015377 5.323112 35 1 0 -2.212064 8.964431 4.134928 36 1 0 -2.731020 7.073081 8.955780 37 1 0 -1.014219 6.798577 10.485686 38 1 0 0.635722 5.759770 11.984120 39 1 0 3.189523 4.948739 8.617335 40 1 0 1.514755 5.971325 7.109288 41 1 0 1.956916 8.699778 2.404487 42 1 0 0.428920 10.828481 -0.993380 43 1 0 -1.603652 11.471446 0.359220 44 1 0 -0.937700 11.093548 4.815580 45 1 0 -0.268792 10.114823 6.134377 46 1 0 -0.466732 6.498861 3.631498 47 1 0 -2.242617 6.497922 3.634930 48 1 0 -1.359741 7.414561 2.402366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908441 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646613 4.245611 4.790394 0.000000 5 N 5.434755 3.912806 5.614387 2.838782 0.000000 6 N 5.899173 5.211948 6.247742 3.094608 1.350137 7 N 7.622046 5.381884 5.668572 4.475916 2.191973 8 N 2.556564 5.269364 7.421270 2.778063 4.367186 9 N 9.351452 12.707940 13.185231 9.040811 10.165807 10 C 7.185345 5.885661 6.225279 4.057862 2.081224 11 C 6.600683 4.071890 5.242514 3.785341 1.347235 12 C 4.086197 3.019862 5.827475 2.423163 1.444133 13 C 4.035605 2.888289 4.880973 1.401743 2.498738 14 C 2.846961 3.006842 5.879914 2.438251 3.846702 15 C 3.717812 3.812200 5.601926 2.954370 5.055136 16 C 1.739203 4.227315 7.165880 2.938966 4.255890 17 C 1.715608 6.332495 9.534587 4.992165 5.909003 18 C 2.544081 6.352367 8.791050 4.091286 5.326914 19 C 8.191765 11.589739 12.281914 8.005209 9.163760 20 C 3.984059 7.639743 9.494781 4.771755 6.037813 21 C 4.701900 8.728105 10.849269 6.092897 7.028254 22 C 6.076146 9.956540 11.649975 6.981724 7.940568 23 C 6.766989 10.229360 11.238560 6.790031 7.993304 24 C 6.296937 9.322263 9.936179 5.633573 7.135371 25 C 4.981476 8.000693 8.994299 4.494800 6.110485 26 C 5.262458 2.376660 3.625666 2.355828 3.030444 27 C 6.423787 3.626213 2.347894 2.644807 3.670043 28 C 7.592828 4.080661 1.342357 4.030670 4.693703 29 C 7.835458 3.617979 2.350851 4.943757 5.173479 30 C 6.919292 2.344291 3.608546 4.795290 4.739009 31 C 5.598918 1.355889 4.067402 3.684255 3.705793 32 H 7.961984 6.960751 6.889205 4.786997 3.123182 33 H 6.801826 3.474925 5.006760 4.265277 2.137460 34 H 4.127734 4.785804 5.738137 0.975972 3.197846 35 H 2.839873 2.287032 6.227105 3.355819 4.122440 36 H 2.450603 7.241954 10.614107 6.056252 6.832648 37 H 4.426409 8.733764 11.373940 6.591786 7.273852 38 H 6.774355 10.817824 12.697332 8.002442 8.787316 39 H 7.122351 9.765736 9.779962 5.822452 7.467210 40 H 4.923451 7.382259 7.986474 3.646609 5.615952 41 H 6.563769 4.514628 2.591617 2.244035 3.772169 42 H 8.869118 4.506012 2.593670 5.987583 6.143204 43 H 7.357556 2.554525 4.508830 5.764843 5.471434 44 H 4.162560 2.314374 6.136073 3.360053 2.074266 45 H 3.483630 3.837110 6.773830 2.733709 2.039710 46 H 4.214547 4.653051 5.477032 2.615861 5.172953 47 H 3.469065 4.393873 6.577034 3.938324 5.960453 48 H 4.611233 3.474516 4.883856 3.352966 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415566 6.412230 0.000000 9 N 9.163823 11.233563 7.634466 0.000000 10 C 1.321539 1.358118 5.706450 9.917874 0.000000 11 C 2.204555 1.320291 5.657967 11.326230 2.085112 12 C 2.428802 3.601963 3.378020 10.060768 3.468265 13 C 3.305014 4.412886 2.977360 10.027324 4.294574 14 C 4.603504 5.899392 2.479624 10.055868 5.724205 15 C 5.738105 6.934032 3.173144 10.363692 6.781974 16 C 4.686626 6.418813 1.304025 8.895303 5.960069 17 C 5.988203 8.017822 2.306478 7.761527 7.304957 18 C 5.204296 7.341542 1.378436 6.864125 6.506954 19 C 8.225904 10.356562 6.488660 1.162745 9.065870 20 C 5.593325 7.834895 2.462649 5.394575 6.807628 21 C 6.496286 8.755483 3.732084 4.832573 7.665803 22 C 7.225854 9.476228 4.877391 3.510009 8.283417 23 C 7.165640 9.366098 5.090867 2.592473 8.126851 24 C 6.352662 8.506379 4.251778 3.512792 7.315725 25 C 5.516288 7.703159 2.870708 4.835625 6.616481 26 C 4.056735 4.393734 4.435151 11.367452 4.687843 27 C 4.439032 4.493824 5.194749 11.540799 4.816663 28 C 5.533305 5.086694 6.544342 12.856701 5.679752 29 C 6.226085 5.563286 7.216731 13.944083 6.361642 30 C 5.960529 5.478288 6.695685 13.811195 6.264139 31 C 4.944583 4.915309 5.369549 12.588751 5.478044 32 H 2.100172 2.150119 6.319110 9.605360 1.081645 33 H 3.233340 2.147391 6.160931 12.276253 3.145220 34 H 3.206455 4.975151 1.942032 8.178847 4.334227 35 H 5.083966 6.146752 3.322943 10.951597 6.147654 36 H 6.854867 8.906535 3.349888 7.715611 8.155483 37 H 6.854304 9.074354 4.072080 5.636171 8.050682 38 H 8.051705 10.284316 5.836273 3.489731 9.077168 39 H 6.624196 8.656879 4.892283 3.495333 7.464711 40 H 5.116267 7.191769 2.522969 5.650662 6.192987 41 H 4.220714 4.536700 4.938846 10.734989 4.603732 42 H 7.176413 6.293423 8.290119 14.946727 7.191841 43 H 6.756031 6.158036 7.454992 14.721710 7.036119 44 H 3.256072 3.965142 4.097907 10.996627 4.117075 45 H 2.505625 4.183674 2.765098 9.240746 3.738081 46 H 5.633503 6.950984 2.992153 9.638424 6.657051 47 H 6.632162 7.925061 3.468099 10.535707 7.739745 48 H 6.093899 6.953588 4.181070 11.328327 6.997171 11 12 13 14 15 11 C 0.000000 12 C 2.526473 0.000000 13 C 3.380765 1.554425 0.000000 14 C 4.800023 2.546265 1.566547 0.000000 15 C 5.893151 3.919599 2.562768 1.534369 0.000000 16 C 5.448406 2.969394 2.523622 1.504073 2.481473 17 C 7.207588 4.788087 4.820386 3.915443 4.674762 18 C 6.663424 4.388060 4.275894 3.671875 4.348125 19 C 10.363165 8.982016 8.942448 8.924288 9.262613 20 C 7.374434 5.370975 5.290828 4.935189 5.478719 21 C 8.360812 6.411598 6.534572 6.147687 6.770327 22 C 9.239635 7.494129 7.602994 7.346226 7.885109 23 C 9.244054 7.690552 7.641191 7.546571 7.933412 24 C 8.359521 6.847452 6.610482 6.601113 6.869931 25 C 7.383528 5.647228 5.353981 5.238787 5.560100 26 C 3.315880 2.517346 1.524933 2.537686 2.999549 27 C 3.720874 3.583578 2.533518 3.623668 3.667287 28 C 4.394313 4.725596 3.809223 4.771751 4.661040 29 C 4.718635 5.085634 4.353148 5.125932 5.099746 30 C 4.399869 4.398147 3.851319 4.424136 4.640644 31 C 3.705017 3.113844 2.564702 3.126793 3.618994 32 H 3.129434 4.454284 5.221567 6.625904 7.631923 33 H 1.081143 2.864369 3.580386 4.879146 5.915448 34 H 4.344699 2.648709 1.923961 2.492212 3.091445 35 H 4.927433 2.742117 2.169521 1.093772 2.155366 36 H 8.127235 5.746405 5.879671 4.951700 5.673910 37 H 8.601414 6.559699 6.823130 6.313091 7.049329 38 H 10.075707 8.354332 8.564304 8.277811 8.865031 39 H 8.610285 7.307218 6.953746 7.077685 7.211312 40 H 6.835576 5.160654 4.637796 4.613577 4.786225 41 H 3.990216 3.820518 2.723187 3.863749 3.820300 42 H 5.551924 6.133626 5.436982 6.177050 6.064167 43 H 5.055993 5.079276 4.700474 5.098557 5.353188 44 H 2.734011 1.091549 2.188628 2.822706 4.232416 45 H 3.304065 1.091520 2.178084 2.726732 4.173004 46 H 6.061647 4.221151 2.782393 2.168442 1.092262 47 H 6.849400 4.714381 3.515379 2.173113 1.093192 48 H 5.880339 4.242619 2.829504 2.174594 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469677 4.231836 0.000000 21 C 4.723020 3.030473 2.503266 3.718675 1.402652 22 C 5.979329 4.407756 3.774788 2.452798 2.424645 23 C 6.328261 5.208197 4.271681 1.429729 2.802109 24 C 5.543898 4.943381 3.764119 2.453886 2.424552 25 C 4.160126 3.762916 2.486298 3.720413 1.401997 26 C 3.865438 6.248534 5.762352 10.310590 6.773350 27 C 4.875123 7.242424 6.562527 10.548831 7.383019 28 C 6.130001 8.534823 7.915338 11.885296 8.763146 29 C 6.579081 8.991348 8.559667 12.932992 9.558444 30 C 5.873204 8.218332 7.969411 12.749331 9.103674 31 C 4.531131 6.856143 6.616178 11.506430 7.774180 32 H 6.739201 7.892384 7.007147 8.846584 7.095116 33 H 5.737082 7.636521 7.222901 11.284335 8.080424 34 H 2.451358 4.203052 3.188341 7.116471 3.797054 35 H 2.118917 4.261199 4.332077 9.806400 5.702899 36 H 3.492956 1.080458 2.214752 6.607013 2.939213 37 H 4.829268 2.744003 2.729616 4.584261 2.162368 38 H 6.867883 5.072465 4.649563 2.673109 3.408425 39 H 6.186131 5.882505 4.633886 2.675500 3.408149 40 H 3.779932 4.032018 2.685361 4.595205 2.151086 41 H 4.892652 7.141396 6.285172 9.786036 6.919143 42 H 7.643616 10.058202 9.636312 13.951340 10.629039 43 H 6.517489 8.776764 8.669515 13.641694 9.878477 44 H 3.392998 5.151559 5.020616 9.902069 6.142461 45 H 2.547963 3.918423 3.536919 8.147938 4.488106 46 H 2.767530 4.802908 4.192392 8.574562 5.087302 47 H 2.691519 4.483792 4.393683 9.426465 5.577427 48 H 3.436165 5.707973 5.404847 10.243121 6.527690 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.412070 1.402380 0.000000 24 C 2.788500 2.426009 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044129 9.088153 9.048104 7.941182 6.728556 27 C 8.712954 9.623865 9.384614 8.164730 7.077414 28 C 10.096338 11.007812 10.744714 9.503089 8.439594 29 C 10.855164 11.866360 11.729831 10.542810 9.397956 30 C 10.334895 11.445746 11.471792 10.379165 9.145836 31 C 8.979957 10.114286 10.201096 9.160463 7.895920 32 H 7.857880 8.307065 8.049411 7.297180 6.790087 33 H 9.097146 10.058991 10.116442 9.211432 8.156560 34 H 5.123390 6.016265 5.864037 4.747858 3.558877 35 H 6.803962 8.074521 8.405413 7.547591 6.172027 36 H 2.933174 4.252972 5.274888 5.285321 4.288628 37 H 1.085256 2.133599 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157671 3.407996 3.873777 39 H 3.873284 3.408321 2.156939 1.084796 2.148748 40 H 3.395858 3.873267 3.396092 2.143981 1.084201 41 H 8.266591 9.062879 8.692446 7.421026 6.434991 42 H 11.932682 12.932984 12.767773 11.560232 10.437034 43 H 11.063188 12.226271 12.335517 11.288800 10.022802 44 H 7.105434 8.265412 8.581975 7.805146 6.567921 45 H 5.426081 6.531275 6.837118 6.119605 4.926602 46 H 6.445126 7.430915 7.308519 6.148891 4.919267 47 H 6.777115 7.930987 8.083312 7.115185 5.804373 48 H 7.833743 8.936004 8.936193 7.821982 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410428 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383864 1.391340 0.000000 31 C 1.396588 2.381118 2.725072 2.396341 1.385496 32 H 5.663007 5.659381 6.498461 7.268887 7.272480 33 H 3.142683 3.632273 4.046954 4.067637 3.625126 34 H 3.196989 3.610476 4.996081 5.879204 5.637320 35 H 2.762479 4.040981 4.999062 5.054660 4.101398 36 H 7.302301 8.318360 9.605456 10.031010 9.213111 37 H 8.343112 9.152932 10.523050 11.167935 10.523297 38 H 10.065615 10.646703 12.032800 12.861892 12.395230 39 H 8.167355 8.206695 9.491370 10.623696 10.601562 40 H 5.910654 6.143498 7.482998 8.490314 8.330034 41 H 2.146722 1.082755 2.148989 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165285 1.084501 44 H 2.732736 3.979120 4.917234 4.973657 4.041813 45 H 3.462084 4.492250 5.717552 6.138233 5.431567 46 H 3.323457 3.655319 4.737597 5.442772 5.225388 47 H 4.009562 4.729375 5.642818 5.963876 5.409962 48 H 2.667212 3.192914 3.930881 4.239349 3.851898 31 32 33 34 35 31 C 0.000000 32 H 6.520215 0.000000 33 H 3.129216 4.160563 0.000000 34 H 4.437009 4.965034 4.924291 0.000000 35 H 2.829777 7.123274 4.806229 3.493008 0.000000 36 H 7.853229 8.691330 8.563160 5.244614 5.204530 37 H 9.145384 8.307654 9.275774 5.650018 6.816002 38 H 11.047926 9.056213 10.900476 7.038814 8.943688 39 H 9.459552 7.360436 9.483662 5.034887 8.086712 40 H 7.139248 6.438124 7.566345 2.776244 5.629803 41 H 3.369204 5.305114 4.174097 3.167979 4.521600 42 H 3.390748 8.057272 4.834858 6.932913 6.062097 43 H 2.135871 8.064462 4.148551 6.558733 4.572883 44 H 2.799369 5.152819 2.701405 3.637386 2.573020 45 H 4.103263 4.585086 3.798321 2.551285 3.016207 46 H 4.249001 7.400553 6.235295 2.668217 3.062461 47 H 4.431178 8.584764 6.843705 3.903119 2.516863 48 H 3.068418 7.892898 5.739089 3.761163 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315895 0.000000 38 H 4.714931 2.459009 0.000000 39 H 6.299223 4.958234 4.302896 0.000000 40 H 4.759202 4.298851 4.957967 2.474821 0.000000 41 H 8.218414 8.817481 10.107351 7.361324 5.456658 42 H 11.093874 12.251193 13.933776 11.599921 9.509166 43 H 9.722007 11.168189 13.144441 11.563594 9.248741 44 H 6.043294 7.113559 9.072640 8.321417 6.124769 45 H 4.824425 5.521507 7.348750 6.694285 4.615200 46 H 5.814182 6.882548 8.457420 6.374139 4.037277 47 H 5.374085 6.966506 8.862204 7.532096 5.144542 48 H 6.704047 8.114116 9.926238 8.087145 5.700944 41 42 43 44 45 41 H 0.000000 42 H 4.290881 0.000000 43 H 4.954080 2.524733 0.000000 44 H 4.463441 5.973436 4.521664 0.000000 45 H 4.568173 7.197293 6.080684 1.773292 0.000000 46 H 3.496236 6.398227 6.060280 4.768125 4.402132 47 H 4.898800 6.878380 5.989532 4.921029 4.819253 48 H 3.556965 5.136658 4.548874 4.420030 4.733866 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301954 0.0722034 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730120395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000037 -0.000023 0.000032 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2579 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 1504. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000851 -0.000000872 -0.000000610 2 9 0.000000101 -0.000000151 -0.000000254 3 9 0.000001216 0.000001131 0.000000212 4 8 0.000001055 0.000000156 -0.000000652 5 7 -0.000001437 0.000000829 0.000000115 6 7 -0.000000102 0.000000671 0.000000667 7 7 -0.000000175 0.000000927 0.000001435 8 7 -0.000000940 -0.000000044 -0.000000851 9 7 -0.000000526 -0.000000149 -0.000000268 10 6 -0.000000250 0.000000175 0.000000983 11 6 -0.000001247 -0.000000903 0.000001222 12 6 0.000000217 -0.000001240 -0.000000340 13 6 -0.000000783 0.000001952 0.000000029 14 6 0.000000210 -0.000000536 -0.000000585 15 6 0.000000716 -0.000000204 -0.000000335 16 6 0.000001455 -0.000000416 -0.000000201 17 6 -0.000000170 -0.000000515 -0.000001144 18 6 0.000000059 -0.000000952 0.000000206 19 6 0.000000257 -0.000000791 0.000000439 20 6 -0.000000156 -0.000000553 -0.000000002 21 6 -0.000000517 -0.000000657 -0.000001206 22 6 0.000000189 -0.000000978 -0.000000517 23 6 -0.000000762 -0.000000160 0.000000086 24 6 -0.000000254 -0.000000070 -0.000000244 25 6 -0.000000101 -0.000000215 -0.000000169 26 6 0.000000612 -0.000000130 0.000000179 27 6 0.000000557 0.000000640 0.000000370 28 6 -0.000000152 0.000001235 0.000000927 29 6 0.000000919 0.000000643 0.000000001 30 6 0.000000374 0.000000418 0.000000252 31 6 -0.000000049 0.000000836 0.000000168 32 1 -0.000000687 0.000000711 0.000001165 33 1 -0.000000551 0.000000593 0.000000614 34 1 -0.000000110 -0.000000197 0.000000909 35 1 0.000000038 -0.000000228 -0.000000368 36 1 -0.000000087 -0.000001249 -0.000000747 37 1 -0.000000554 -0.000000952 -0.000000538 38 1 -0.000000529 -0.000000951 -0.000000350 39 1 0.000000148 0.000000050 0.000000129 40 1 0.000000078 0.000000023 -0.000000177 41 1 0.000000574 0.000000831 0.000000293 42 1 0.000000714 0.000000969 0.000000429 43 1 0.000000293 0.000000393 0.000000150 44 1 -0.000000409 -0.000000064 -0.000000079 45 1 -0.000000503 -0.000000027 0.000000383 46 1 0.000000684 0.000000194 -0.000000544 47 1 0.000000620 -0.000000316 -0.000000797 48 1 0.000000811 0.000000143 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000962 RMS 0.000000210 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 45 DE= 6.28D-11 DEPred=-3.44D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00175 0.00252 0.00302 0.00336 0.00694 Eigenvalues --- 0.00802 0.00966 0.01409 0.01556 0.01623 Eigenvalues --- 0.01795 0.01882 0.02009 0.02062 0.02068 Eigenvalues --- 0.02129 0.02140 0.02166 0.02174 0.02185 Eigenvalues --- 0.02193 0.02203 0.02209 0.02227 0.02232 Eigenvalues --- 0.02246 0.02252 0.02265 0.02266 0.02342 Eigenvalues --- 0.02388 0.02473 0.02530 0.03095 0.04408 Eigenvalues --- 0.04663 0.04850 0.05120 0.05339 0.05551 Eigenvalues --- 0.05607 0.05928 0.06372 0.06549 0.07209 Eigenvalues --- 0.07279 0.08298 0.08669 0.09631 0.12691 Eigenvalues --- 0.14799 0.15482 0.15816 0.15925 0.15972 Eigenvalues --- 0.15989 0.15999 0.16002 0.16007 0.16014 Eigenvalues --- 0.16032 0.16093 0.16141 0.16670 0.18529 Eigenvalues --- 0.19097 0.19566 0.20980 0.21758 0.22074 Eigenvalues --- 0.22140 0.22900 0.23038 0.23331 0.23626 Eigenvalues --- 0.23900 0.24205 0.24654 0.24896 0.24957 Eigenvalues --- 0.25035 0.25100 0.25124 0.25849 0.26734 Eigenvalues --- 0.27728 0.29094 0.29602 0.30115 0.31054 Eigenvalues --- 0.31612 0.33214 0.34008 0.34441 0.34531 Eigenvalues --- 0.34619 0.34662 0.34806 0.34967 0.35335 Eigenvalues --- 0.35416 0.35447 0.35462 0.35492 0.35505 Eigenvalues --- 0.35672 0.35881 0.35975 0.36221 0.36254 Eigenvalues --- 0.38450 0.39303 0.41127 0.41770 0.42393 Eigenvalues --- 0.42859 0.44388 0.45369 0.45601 0.46332 Eigenvalues --- 0.46501 0.46878 0.47162 0.47543 0.47738 Eigenvalues --- 0.48002 0.48667 0.49676 0.50454 0.52382 Eigenvalues --- 0.52570 0.53670 0.54225 0.55919 0.59162 Eigenvalues --- 0.63223 0.66530 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.08488476D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41503 0.58497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54591 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 -0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93744 -0.00000 -0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88171 -0.00000 -0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 -0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 -0.00000 0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 -0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 -0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 -0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 -0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 -0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 -0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 -0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10655 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 -0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 0.00000 -0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 -0.00000 -0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15018 0.00000 -0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91228 0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 -0.00000 0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A27 1.94549 0.00000 0.00000 0.00000 0.00000 1.94549 A28 1.92905 -0.00000 -0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 -0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 0.00000 0.00000 -0.00000 0.00000 1.92253 A34 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A35 1.93055 -0.00000 -0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 -0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 -0.00000 -0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A39 1.98143 0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.13964 -0.00000 0.00000 -0.00000 0.00000 2.13964 A41 2.16183 -0.00000 -0.00000 0.00000 -0.00000 2.16183 A42 1.92832 0.00000 0.00000 0.00000 0.00000 1.92832 A43 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24731 -0.00000 -0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 -0.00000 -0.00000 -0.00000 -0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 0.00000 -0.00000 0.00000 0.00000 2.20513 A48 2.11624 0.00000 -0.00000 0.00000 -0.00000 2.11624 A49 2.09318 0.00000 -0.00000 0.00000 -0.00000 2.09318 A50 2.07376 -0.00000 0.00000 -0.00000 0.00000 2.07376 A51 2.10923 0.00000 -0.00000 0.00000 -0.00000 2.10923 A52 2.09758 -0.00000 -0.00000 0.00000 -0.00000 2.09758 A53 2.07620 -0.00000 0.00000 -0.00000 0.00000 2.07620 A54 2.09144 0.00000 0.00000 0.00000 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0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.141724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962255 7.976453 6.689524 2 9 0 -2.018755 10.803920 2.789792 3 9 0 2.369894 9.382485 -0.061242 4 8 0 1.086276 8.435722 4.455817 5 7 0 1.114157 11.200276 5.100156 6 7 0 2.096291 10.928753 5.985910 7 7 0 2.723686 12.599134 4.592849 8 7 0 -0.483929 7.381201 6.490538 9 7 0 3.759252 4.203550 11.984448 10 6 0 3.034991 11.792267 5.640007 11 6 0 1.507084 12.193457 4.279036 12 6 0 -0.113061 10.439066 5.103833 13 6 0 -0.055378 9.197372 4.170505 14 6 0 -1.348504 8.336357 4.371879 15 6 0 -1.354755 7.108753 3.451424 16 6 0 -1.468041 7.891198 5.803584 17 6 0 -2.180925 7.281030 8.049385 18 6 0 -0.860357 7.035509 7.770728 19 6 0 2.978636 4.687954 11.271730 20 6 0 0.126796 6.442309 8.683741 21 6 0 -0.106246 6.378176 10.065410 22 6 0 0.822679 5.802344 10.916473 23 6 0 2.016652 5.281950 10.396582 24 6 0 2.264930 5.349418 9.019032 25 6 0 1.326724 5.924620 8.176036 26 6 0 0.058435 9.651184 2.719120 27 6 0 1.176152 9.303336 1.958987 28 6 0 1.283457 9.733285 0.644816 29 6 0 0.309813 10.510779 0.036319 30 6 0 -0.809802 10.865623 0.782225 31 6 0 -0.914503 10.434892 2.094897 32 1 0 3.977122 11.845144 6.168732 33 1 0 0.882171 12.584837 3.488354 34 1 0 0.932557 8.015379 5.323115 35 1 0 -2.212063 8.964411 4.134917 36 1 0 -2.731005 7.073113 8.955790 37 1 0 -1.014158 6.798692 10.485697 38 1 0 0.635775 5.759869 11.984132 39 1 0 3.189462 4.948608 8.617318 40 1 0 1.514700 5.971211 7.109271 41 1 0 1.956933 8.699799 2.404500 42 1 0 0.428937 10.828491 -0.993375 43 1 0 -1.603649 11.471437 0.359215 44 1 0 -0.937717 11.093535 4.815578 45 1 0 -0.268806 10.114819 6.134378 46 1 0 -0.466706 6.498854 3.631503 47 1 0 -2.242592 6.497899 3.634926 48 1 0 -1.359716 7.414543 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908429 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434727 3.912802 5.614380 2.838787 0.000000 6 N 5.899155 5.211944 6.247708 3.094595 1.350138 7 N 7.622017 5.381872 5.668558 4.475923 2.191973 8 N 2.556564 5.269367 7.421271 2.778065 4.367193 9 N 9.351453 12.707948 13.185231 9.040816 10.165833 10 C 7.185325 5.885653 6.225242 4.057856 2.081225 11 C 6.600649 4.071880 5.242520 3.785354 1.347234 12 C 4.086170 3.019864 5.827471 2.423163 1.444133 13 C 4.035596 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717829 3.812206 5.601936 2.954367 5.055136 16 C 1.739205 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332486 9.534586 4.992158 5.908977 18 C 2.544082 6.352365 8.791050 4.091284 5.326907 19 C 8.191766 11.589747 12.281915 8.005214 9.163784 20 C 3.984060 7.639743 9.494780 4.771754 6.037815 21 C 4.701902 8.728088 10.849250 6.092876 7.028213 22 C 6.076149 9.956529 11.649957 6.981707 7.940540 23 C 6.766989 10.229366 11.238561 6.790034 7.993322 24 C 6.296935 9.322284 9.936197 5.633598 7.135432 25 C 4.981474 8.000714 8.994319 4.494827 6.110545 26 C 5.262452 2.376660 3.625666 2.355828 3.030440 27 C 6.423785 3.626213 2.347894 2.644805 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693696 29 C 7.835456 3.617979 2.350851 4.943756 5.173473 30 C 6.919287 2.344291 3.608545 4.795290 4.739002 31 C 5.598911 1.355888 4.067402 3.684256 3.705787 32 H 7.961969 6.960742 6.889154 4.786986 3.123184 33 H 6.801787 3.474914 5.006796 4.265302 2.137459 34 H 4.127729 4.785805 5.738137 0.975973 3.197852 35 H 2.839871 2.287034 6.227107 3.355820 4.122441 36 H 2.450605 7.241945 10.614106 6.056244 6.832618 37 H 4.426414 8.733730 11.373905 6.591748 7.273769 38 H 6.774359 10.817803 12.697304 8.002416 8.787263 39 H 7.122349 9.765771 9.779998 5.822495 7.467307 40 H 4.923445 7.382296 7.986514 3.646667 5.616057 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869117 4.506013 2.593669 5.987582 6.143197 43 H 7.357549 2.554524 4.508830 5.764843 5.471428 44 H 4.162527 2.314374 6.136070 3.360052 2.074263 45 H 3.483599 3.837114 6.773828 2.733712 2.039710 46 H 4.214564 4.653056 5.477042 2.615856 5.172952 47 H 3.469092 4.393879 6.577045 3.938322 5.960454 48 H 4.611248 3.474523 4.883866 3.352961 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415576 6.412242 0.000000 9 N 9.163855 11.233609 7.634467 0.000000 10 C 1.321539 1.358118 5.706462 9.917919 0.000000 11 C 2.204555 1.320292 5.657975 11.326264 2.085112 12 C 2.428804 3.601962 3.378022 10.060781 3.468266 13 C 3.305004 4.412885 2.977363 10.027331 4.294566 14 C 4.603501 5.899392 2.479623 10.055867 5.724202 15 C 5.738095 6.934033 3.173134 10.363675 6.781967 16 C 4.686624 6.418809 1.304024 8.895303 5.960067 17 C 5.988187 8.017798 2.306477 7.761527 7.304940 18 C 5.204295 7.341539 1.378436 6.864125 6.506954 19 C 8.225934 10.356603 6.488662 1.162745 9.065911 20 C 5.593333 7.834904 2.462649 5.394576 6.807641 21 C 6.496248 8.755442 3.732079 4.832575 7.665765 22 C 7.225829 9.476202 4.877388 3.510010 8.283393 23 C 7.165665 9.366131 5.090868 2.592473 8.126885 24 C 6.352735 8.506464 4.251782 3.512791 7.315812 25 C 5.516360 7.703237 2.870713 4.835625 6.616562 26 C 4.056718 4.393726 4.435153 11.367457 4.687825 27 C 4.439003 4.493815 5.194750 11.540802 4.816635 28 C 5.533275 5.086680 6.544343 12.856702 5.679719 29 C 6.226061 5.563269 7.216733 13.944086 6.361613 30 C 5.960512 5.478271 6.695687 13.811201 6.264116 31 C 4.944569 4.915295 5.369551 12.588758 5.478026 32 H 2.100172 2.150119 6.319124 9.605414 1.081645 33 H 3.233340 2.147391 6.160939 12.276285 3.145220 34 H 3.206450 4.975162 1.942033 8.178851 4.334228 35 H 5.083968 6.146749 3.322944 10.951600 6.147653 36 H 6.854847 8.906504 3.349886 7.715607 8.155462 37 H 6.854224 9.074264 4.072070 5.636174 8.050598 38 H 8.051653 10.284259 5.836268 3.489733 9.077113 39 H 6.624309 8.657012 4.892290 3.495330 7.464846 40 H 5.116386 7.191898 2.522979 5.650662 6.193119 41 H 4.220682 4.536694 4.938848 10.734990 4.603702 42 H 7.176388 6.293404 8.290120 14.946729 7.191810 43 H 6.756017 6.158018 7.454993 14.721716 7.036098 44 H 3.256077 3.965136 4.097907 10.996641 4.117077 45 H 2.505636 4.183675 2.765103 9.240761 3.738089 46 H 5.633488 6.950986 2.992142 9.638403 6.657041 47 H 6.632156 7.925061 3.468088 10.535686 7.739739 48 H 6.093887 6.953587 4.181061 11.328310 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380768 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893156 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523620 1.504073 2.481474 17 C 7.207558 4.788061 4.820376 3.915442 4.674771 18 C 6.663416 4.388049 4.275892 3.671875 4.348124 19 C 10.363195 8.982028 8.942454 8.924288 9.262599 20 C 7.374437 5.370971 5.290828 4.935188 5.478712 21 C 8.360769 6.411561 6.534551 6.147680 6.770327 22 C 9.239605 7.494103 7.602979 7.346221 7.885106 23 C 9.244077 7.690560 7.641196 7.546570 7.933399 24 C 8.359591 6.847491 6.610506 6.601116 6.869908 25 C 7.383593 5.647267 5.354007 5.238791 5.560078 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720880 3.583575 2.533517 3.623670 3.667295 28 C 4.394316 4.725592 3.809221 4.771753 4.661049 29 C 4.718634 5.085633 4.353148 5.125935 5.099756 30 C 4.399863 4.398147 3.851319 4.424139 4.640653 31 C 3.705010 3.113844 2.564702 3.126796 3.619003 32 H 3.129434 4.454286 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580397 4.879151 5.915463 34 H 4.344712 2.648709 1.923963 2.492211 3.091439 35 H 4.927430 2.742119 2.169522 1.093772 2.155367 36 H 8.127199 5.746377 5.879661 4.951701 5.673922 37 H 8.601326 6.559631 6.823092 6.313080 7.049337 38 H 10.075650 8.354289 8.564279 8.277804 8.865032 39 H 8.610397 7.307282 6.953786 7.077692 7.211283 40 H 6.835688 5.160728 4.637846 4.613585 4.786191 41 H 3.990226 3.820513 2.723187 3.863752 3.820308 42 H 5.551923 6.133625 5.436981 6.177053 6.064177 43 H 5.055984 5.079276 4.700473 5.098559 5.353197 44 H 2.734001 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061654 4.221148 2.782394 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723016 3.030478 2.503265 3.718676 1.402651 22 C 5.979326 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943376 3.764118 2.453886 2.424551 25 C 4.160128 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310595 6.773349 27 C 4.875123 7.242420 6.562526 10.548834 7.383017 28 C 6.130002 8.534820 7.915337 11.885298 8.763145 29 C 6.579082 8.991345 8.559666 12.932995 9.558444 30 C 5.873204 8.218327 7.969410 12.749336 9.103674 31 C 4.531130 6.856136 6.616176 11.506437 7.774180 32 H 6.739200 7.892373 7.007152 8.846634 7.095133 33 H 5.737075 7.636487 7.222892 11.284363 8.080426 34 H 2.451355 4.203045 3.188337 7.116475 3.797052 35 H 2.118916 4.261197 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607008 2.939209 37 H 4.829261 2.744014 2.729615 4.584263 2.162367 38 H 6.867879 5.072471 4.649563 2.673110 3.408425 39 H 6.186135 5.882499 4.633886 2.675498 3.408149 40 H 3.779936 4.032008 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786038 6.919142 42 H 7.643616 10.058199 9.636311 13.951342 10.629038 43 H 6.517489 8.776758 8.669514 13.641699 9.878477 44 H 3.392987 5.151531 5.020605 9.902080 6.142457 45 H 2.547956 3.918394 3.536908 8.147952 4.488104 46 H 2.767531 4.802918 4.192391 8.574544 5.087293 47 H 2.691522 4.483809 4.393684 9.426446 5.577420 48 H 3.436165 5.707981 5.404845 10.243106 6.527683 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044109 9.088138 9.048108 7.941203 6.728579 27 C 8.712933 9.623848 9.384616 8.164750 7.077436 28 C 10.096318 11.007796 10.744715 9.503109 8.439614 29 C 10.855145 11.866345 11.729834 10.542830 9.397976 30 C 10.334878 11.445732 11.471796 10.379185 9.145856 31 C 8.979939 10.114272 10.201101 9.160485 7.895942 32 H 7.857846 8.307045 8.049452 7.297278 6.790175 33 H 9.097102 10.058961 10.116463 9.211498 8.156621 34 H 5.123369 6.016249 5.864040 4.747880 3.558904 35 H 6.803957 8.074518 8.405415 7.547597 6.172033 36 H 2.933181 4.252976 5.274883 5.285309 4.288615 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266570 9.062862 8.692447 7.421048 6.435014 42 H 11.932663 12.932968 12.767775 11.560251 10.437053 43 H 11.063171 12.226258 12.335521 11.288820 10.022822 44 H 7.105399 8.265387 8.581983 7.805181 6.567957 45 H 5.426043 6.531249 6.837128 6.119647 4.926647 46 H 6.445126 7.430910 7.308503 6.148862 4.919239 47 H 6.777125 7.930990 8.083296 7.115150 5.804338 48 H 7.833741 8.935999 8.936181 7.821962 6.540039 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662984 5.659344 6.498417 7.268849 7.272452 33 H 3.142703 3.632305 4.046985 4.067660 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040983 4.999063 5.054663 4.101400 36 H 7.302293 8.318355 9.605453 10.031007 9.213106 37 H 8.343075 9.152896 10.523014 11.167900 10.523263 38 H 10.065590 10.646676 12.032772 12.861867 12.395206 39 H 8.167393 8.206732 9.491406 10.623732 10.601597 40 H 5.910697 6.143542 7.483038 8.490352 8.330072 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917230 4.973655 4.041812 45 H 3.462085 4.492249 5.717550 6.138233 5.431568 46 H 3.323463 3.655327 4.737607 5.442782 5.225397 47 H 4.009568 4.729383 5.642828 5.963887 5.409972 48 H 2.667218 3.192922 3.930892 4.239361 3.851910 31 32 33 34 35 31 C 0.000000 32 H 6.520195 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965032 4.924310 0.000000 35 H 2.829780 7.123274 4.806226 3.493009 0.000000 36 H 7.853222 8.691315 8.563119 5.244605 5.204530 37 H 9.145349 8.307572 9.275686 5.649981 6.815991 38 H 11.047903 9.056161 10.900419 7.038789 8.943682 39 H 9.459589 7.360584 9.483768 5.034926 8.086722 40 H 7.139287 6.438263 7.566451 2.776305 5.629813 41 H 3.369205 5.305074 4.174132 3.167979 4.521602 42 H 3.390748 8.057231 4.834880 6.932913 6.062099 43 H 2.135870 8.064437 4.148551 6.558733 4.572884 44 H 2.799367 5.152823 2.701388 3.637385 2.573019 45 H 4.103264 4.585097 3.798313 2.551288 3.016212 46 H 4.249009 7.400538 6.235315 2.668208 3.062461 47 H 4.431187 8.584756 6.843715 3.903114 2.516864 48 H 3.068429 7.892882 5.739109 3.761157 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315920 0.000000 38 H 4.714941 2.459011 0.000000 39 H 6.299207 4.958233 4.302894 0.000000 40 H 4.759184 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817446 10.107324 7.361364 5.456706 42 H 11.093872 12.251159 13.933750 11.599955 9.509202 43 H 9.722001 11.168155 13.144418 11.563628 9.248776 44 H 6.043264 7.113493 9.072598 8.321477 6.124834 45 H 4.824393 5.521433 7.348705 6.694352 4.615279 46 H 5.814194 6.882556 8.457420 6.374102 4.037233 47 H 5.374106 6.966533 8.862218 7.532047 5.144484 48 H 6.704058 8.114120 9.926237 8.087119 5.700916 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973435 4.521664 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398237 6.060288 4.768121 4.402130 47 H 4.898808 6.878391 5.989542 4.921027 4.819253 48 H 3.556972 5.136669 4.548885 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732652366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000024 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1351 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1504. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000031 -0.000000873 -0.000000720 2 9 0.000000023 -0.000000050 -0.000000084 3 9 0.000000835 0.000001238 0.000000499 4 8 0.000000135 0.000000229 0.000000322 5 7 -0.000000559 0.000000126 0.000000590 6 7 -0.000000463 0.000000280 0.000000736 7 7 -0.000000594 0.000000443 0.000001221 8 7 0.000000061 -0.000000253 -0.000000507 9 7 -0.000000333 -0.000000299 -0.000000043 10 6 -0.000000743 0.000000664 0.000000831 11 6 -0.000000353 0.000000543 0.000000719 12 6 -0.000000387 -0.000000063 0.000000235 13 6 0.000000146 0.000000015 0.000000005 14 6 0.000000172 -0.000000137 -0.000000219 15 6 0.000000679 0.000000005 -0.000000513 16 6 0.000000084 -0.000000392 -0.000000465 17 6 -0.000000391 -0.000000872 -0.000000579 18 6 -0.000000189 -0.000000564 -0.000000475 19 6 -0.000000526 -0.000000218 -0.000000303 20 6 -0.000000140 -0.000000571 -0.000000270 21 6 -0.000000431 -0.000000796 -0.000000250 22 6 -0.000000274 -0.000000842 -0.000000383 23 6 -0.000000149 -0.000000472 -0.000000128 24 6 0.000000003 -0.000000167 0.000000103 25 6 0.000000169 -0.000000289 -0.000000257 26 6 0.000000237 0.000000416 0.000000098 27 6 0.000000474 0.000000689 0.000000275 28 6 0.000000683 0.000000873 0.000000391 29 6 0.000000551 0.000000857 0.000000272 30 6 0.000000378 0.000000479 0.000000159 31 6 0.000000278 0.000000230 0.000000086 32 1 -0.000000859 0.000000600 0.000001146 33 1 -0.000000493 0.000000416 0.000000658 34 1 0.000000184 0.000000222 -0.000000161 35 1 0.000000159 -0.000000334 -0.000000408 36 1 -0.000000326 -0.000001161 -0.000000757 37 1 -0.000000601 -0.000001030 -0.000000534 38 1 -0.000000669 -0.000000934 -0.000000405 39 1 0.000000094 0.000000134 -0.000000032 40 1 0.000000185 0.000000030 -0.000000213 41 1 0.000000523 0.000000790 0.000000309 42 1 0.000000713 0.000001002 0.000000354 43 1 0.000000340 0.000000396 0.000000092 44 1 -0.000000405 -0.000000120 0.000000145 45 1 -0.000000434 -0.000000237 0.000000171 46 1 0.000000725 0.000000108 -0.000000458 47 1 0.000000739 -0.000000228 -0.000000773 48 1 0.000000779 0.000000118 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001238 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000053 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 46 DE= -7.87D-11 DEPred=-7.14D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00077 0.00240 0.00302 0.00330 0.00727 Eigenvalues --- 0.00827 0.00968 0.01379 0.01600 0.01681 Eigenvalues --- 0.01794 0.01882 0.02014 0.02060 0.02068 Eigenvalues --- 0.02129 0.02140 0.02166 0.02174 0.02185 Eigenvalues --- 0.02196 0.02204 0.02209 0.02227 0.02234 Eigenvalues --- 0.02248 0.02253 0.02261 0.02269 0.02375 Eigenvalues --- 0.02393 0.02466 0.02527 0.03111 0.04491 Eigenvalues --- 0.04721 0.04789 0.05165 0.05385 0.05554 Eigenvalues --- 0.05624 0.05959 0.06476 0.06566 0.07280 Eigenvalues --- 0.07431 0.08305 0.08686 0.09679 0.12724 Eigenvalues --- 0.14881 0.15615 0.15879 0.15923 0.15973 Eigenvalues --- 0.15994 0.15998 0.16004 0.16006 0.16014 Eigenvalues --- 0.16077 0.16108 0.16141 0.16682 0.18557 Eigenvalues --- 0.19076 0.19902 0.20988 0.21895 0.22017 Eigenvalues --- 0.22159 0.22813 0.23007 0.23495 0.23640 Eigenvalues --- 0.23924 0.24626 0.24879 0.24928 0.24979 Eigenvalues --- 0.25059 0.25099 0.25191 0.25862 0.26882 Eigenvalues --- 0.27876 0.29070 0.29660 0.30228 0.31230 Eigenvalues --- 0.31990 0.33236 0.33920 0.34448 0.34528 Eigenvalues --- 0.34627 0.34751 0.34803 0.34956 0.35334 Eigenvalues --- 0.35416 0.35461 0.35488 0.35494 0.35501 Eigenvalues --- 0.35674 0.35887 0.36001 0.36182 0.36436 Eigenvalues --- 0.38446 0.39381 0.40974 0.41698 0.42424 Eigenvalues --- 0.43047 0.44390 0.45378 0.46133 0.46677 Eigenvalues --- 0.46862 0.46940 0.47252 0.47571 0.47712 Eigenvalues --- 0.48012 0.49348 0.49895 0.50428 0.52541 Eigenvalues --- 0.53498 0.54244 0.55496 0.56317 0.59444 Eigenvalues --- 0.63748 0.69075 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.82692529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72475 0.27525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 -0.00000 0.00000 -0.00000 3.28662 R2 3.24203 0.00000 -0.00000 0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 0.00000 2.56226 R4 2.53669 0.00000 -0.00000 0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 -0.00000 0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 -0.00000 0.00000 -0.00000 1.84432 R7 2.55139 0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 0.00000 2.46425 R14 2.60487 0.00000 -0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 0.00000 2.93743 R19 2.06273 0.00000 -0.00000 0.00000 -0.00000 2.06273 R20 2.06267 0.00000 -0.00000 0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 -0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 -0.00000 0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 0.00000 2.06408 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 -0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 -0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05084 0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 -0.00000 0.00000 2.63757 R44 2.63917 -0.00000 -0.00000 0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62035 R48 2.62925 0.00000 -0.00000 0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R51 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 A1 1.56342 0.00000 0.00000 -0.00000 0.00000 1.56342 A2 1.86149 0.00000 0.00000 -0.00000 0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10655 A5 2.26267 0.00000 0.00000 -0.00000 0.00000 2.26267 A6 1.78603 -0.00000 -0.00000 0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 -0.00000 0.00000 1.78435 A8 1.96193 -0.00000 -0.00000 0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 -0.00000 0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 -0.00000 0.00000 2.15017 A12 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A13 2.14603 0.00000 -0.00000 0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 -0.00000 0.00000 2.20833 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 -0.00000 0.00000 1.90213 A17 1.85484 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 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.956884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962258 7.976447 6.689522 2 9 0 -2.018754 10.803925 2.789794 3 9 0 2.369887 9.382477 -0.061246 4 8 0 1.086274 8.435721 4.455816 5 7 0 1.114163 11.200273 5.100156 6 7 0 2.096293 10.928750 5.985914 7 7 0 2.723698 12.599124 4.592849 8 7 0 -0.483929 7.381205 6.490539 9 7 0 3.759256 4.203560 11.984449 10 6 0 3.034997 11.792260 5.640011 11 6 0 1.507097 12.193450 4.279033 12 6 0 -0.113058 10.439067 5.103833 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348506 8.336360 4.371880 15 6 0 -1.354761 7.108757 3.451424 16 6 0 -1.468042 7.891200 5.803585 17 6 0 -2.180929 7.281023 8.049383 18 6 0 -0.860358 7.035508 7.770728 19 6 0 2.978639 4.687962 11.271731 20 6 0 0.126795 6.442310 8.683741 21 6 0 -0.106255 6.378159 10.065408 22 6 0 0.822671 5.802329 10.916471 23 6 0 2.016654 5.281955 10.396583 24 6 0 2.264941 5.349442 9.019035 25 6 0 1.326733 5.924641 8.176039 26 6 0 0.058433 9.651184 2.719119 27 6 0 1.176148 9.303333 1.958984 28 6 0 1.283452 9.733281 0.644813 29 6 0 0.309809 10.510777 0.036318 30 6 0 -0.809804 10.865623 0.782225 31 6 0 -0.914503 10.434893 2.094898 32 1 0 3.977126 11.845136 6.168739 33 1 0 0.882188 12.584828 3.488347 34 1 0 0.932556 8.015379 5.323115 35 1 0 -2.212064 8.964417 4.134920 36 1 0 -2.731010 7.073103 8.955787 37 1 0 -1.014176 6.798659 10.485694 38 1 0 0.635760 5.759840 11.984128 39 1 0 3.189480 4.948647 8.617323 40 1 0 1.514716 5.971245 7.109276 41 1 0 1.956928 8.699793 2.404497 42 1 0 0.428933 10.828488 -0.993377 43 1 0 -1.603650 11.471439 0.359216 44 1 0 -0.937712 11.093540 4.815577 45 1 0 -0.268804 10.114821 6.134378 46 1 0 -0.466713 6.498856 3.631503 47 1 0 -2.242599 6.497905 3.634928 48 1 0 -1.359722 7.414547 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908433 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646610 4.245612 4.790392 0.000000 5 N 5.434735 3.912804 5.614383 2.838785 0.000000 6 N 5.899160 5.211945 6.247717 3.094598 1.350137 7 N 7.622026 5.381876 5.668562 4.475920 2.191973 8 N 2.556564 5.269366 7.421270 2.778064 4.367190 9 N 9.351453 12.707946 13.185230 9.040814 10.165825 10 C 7.185331 5.885655 6.225251 4.057856 2.081224 11 C 6.600659 4.071883 5.242518 3.785350 1.347234 12 C 4.086178 3.019863 5.827472 2.423163 1.444133 13 C 4.035599 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879916 2.438251 3.846702 15 C 3.717823 3.812205 5.601933 2.954367 5.055136 16 C 1.739204 4.227315 7.165881 2.938965 4.255885 17 C 1.715608 6.332489 9.534586 4.992160 5.908984 18 C 2.544082 6.352366 8.791050 4.091285 5.326908 19 C 8.191766 11.589745 12.281914 8.005212 9.163776 20 C 3.984060 7.639744 9.494780 4.771754 6.037813 21 C 4.701902 8.728094 10.849255 6.092882 7.028224 22 C 6.076148 9.956533 11.649962 6.981712 7.940547 23 C 6.766989 10.229365 11.238560 6.790033 7.993316 24 C 6.296935 9.322278 9.936191 5.633590 7.135414 25 C 4.981475 8.000708 8.994312 4.494819 6.110527 26 C 5.262454 2.376660 3.625666 2.355828 3.030442 27 C 6.423785 3.626213 2.347894 2.644806 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693698 29 C 7.835457 3.617979 2.350851 4.943756 5.173475 30 C 6.919289 2.344291 3.608546 4.795290 4.739005 31 C 5.598913 1.355889 4.067402 3.684256 3.705789 32 H 7.961974 6.960745 6.889167 4.786987 3.123183 33 H 6.801798 3.474918 5.006787 4.265295 2.137459 34 H 4.127731 4.785805 5.738137 0.975973 3.197849 35 H 2.839871 2.287034 6.227106 3.355820 4.122441 36 H 2.450605 7.241948 10.614106 6.056246 6.832626 37 H 4.426413 8.733740 11.373915 6.591759 7.273792 38 H 6.774358 10.817810 12.697312 8.002423 8.787278 39 H 7.122350 9.765760 9.779986 5.822482 7.467278 40 H 4.923447 7.382285 7.986501 3.646649 5.616025 41 H 6.563769 4.514629 2.591617 2.244033 3.772165 42 H 8.869117 4.506013 2.593670 5.987582 6.143200 43 H 7.357552 2.554524 4.508830 5.764843 5.471430 44 H 4.162538 2.314374 6.136070 3.360052 2.074264 45 H 3.483608 3.837112 6.773830 2.733712 2.039710 46 H 4.214559 4.653055 5.477040 2.615857 5.172952 47 H 3.469084 4.393878 6.577042 3.938322 5.960454 48 H 4.611243 3.474522 4.883863 3.352962 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415571 6.412237 0.000000 9 N 9.163844 11.233593 7.634467 0.000000 10 C 1.321539 1.358118 5.706457 9.917903 0.000000 11 C 2.204555 1.320292 5.657972 11.326252 2.085112 12 C 2.428804 3.601962 3.378021 10.060777 3.468266 13 C 3.305006 4.412884 2.977362 10.027329 4.294567 14 C 4.603501 5.899391 2.479623 10.055867 5.724202 15 C 5.738097 6.934032 3.173137 10.363679 6.781967 16 C 4.686623 6.418809 1.304024 8.895303 5.960066 17 C 5.988192 8.017804 2.306477 7.761528 7.304945 18 C 5.204294 7.341539 1.378437 6.864125 6.506953 19 C 8.225924 10.356589 6.488661 1.162745 9.065897 20 C 5.593330 7.834900 2.462649 5.394575 6.807635 21 C 6.496258 8.755453 3.732081 4.832574 7.665775 22 C 7.225835 9.476208 4.877389 3.510010 8.283399 23 C 7.165656 9.366120 5.090868 2.592473 8.126873 24 C 6.352712 8.506437 4.251781 3.512791 7.315784 25 C 5.516337 7.703213 2.870712 4.835625 6.616537 26 C 4.056722 4.393728 4.435152 11.367455 4.687829 27 C 4.439010 4.493817 5.194750 11.540800 4.816641 28 C 5.533283 5.086683 6.544342 12.856700 5.679727 29 C 6.226068 5.563275 7.216732 13.944085 6.361621 30 C 5.960517 5.478276 6.695686 13.811198 6.264122 31 C 4.944573 4.915299 5.369551 12.588755 5.478031 32 H 2.100172 2.150119 6.319118 9.605396 1.081645 33 H 3.233340 2.147391 6.160936 12.276274 3.145220 34 H 3.206449 4.975157 1.942032 8.178849 4.334225 35 H 5.083967 6.146750 3.322943 10.951599 6.147654 36 H 6.854853 8.906513 3.349887 7.715608 8.155468 37 H 6.854246 9.074289 4.072073 5.636173 8.050621 38 H 8.051668 10.284274 5.836269 3.489733 9.077128 39 H 6.624274 8.656971 4.892288 3.495331 7.464804 40 H 5.116349 7.191858 2.522976 5.650662 6.193078 41 H 4.220690 4.536695 4.938847 10.734989 4.603709 42 H 7.176395 6.293410 8.290119 14.946728 7.191819 43 H 6.756021 6.158024 7.454993 14.721714 7.036104 44 H 3.256076 3.965138 4.097907 10.996638 4.117077 45 H 2.505634 4.183675 2.765101 9.240757 3.738088 46 H 5.633491 6.950984 2.992144 9.638408 6.657042 47 H 6.632157 7.925060 3.468091 10.535691 7.739740 48 H 6.093889 6.953587 4.181063 11.328314 6.997162 11 12 13 14 15 11 C 0.000000 12 C 2.526471 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562769 1.534369 0.000000 16 C 5.448400 2.969388 2.523620 1.504073 2.481474 17 C 7.207566 4.788068 4.820379 3.915442 4.674768 18 C 6.663418 4.388052 4.275893 3.671875 4.348124 19 C 10.363185 8.982025 8.942452 8.924288 9.262602 20 C 7.374435 5.370972 5.290828 4.935188 5.478713 21 C 8.360781 6.411572 6.534557 6.147682 6.770327 22 C 9.239613 7.494111 7.602983 7.346223 7.885106 23 C 9.244069 7.690558 7.641195 7.546570 7.933402 24 C 8.359569 6.847480 6.610499 6.601115 6.869914 25 C 7.383573 5.647256 5.354000 5.238789 5.560083 26 C 3.315881 2.517345 1.524932 2.537688 2.999554 27 C 3.720877 3.583576 2.533517 3.623669 3.667293 28 C 4.394315 4.725593 3.809221 4.771752 4.661047 29 C 4.718635 5.085633 4.353148 5.125934 5.099753 30 C 4.399865 4.398147 3.851319 4.424138 4.640651 31 C 3.705012 3.113843 2.564702 3.126795 3.619002 32 H 3.129434 4.454286 5.221559 6.625901 7.631913 33 H 1.081144 2.864367 3.580394 4.879150 5.915459 34 H 4.344707 2.648708 1.923963 2.492211 3.091441 35 H 4.927431 2.742118 2.169522 1.093772 2.155367 36 H 8.127209 5.746385 5.879664 4.951700 5.673918 37 H 8.601350 6.559651 6.823103 6.313083 7.049334 38 H 10.075666 8.354302 8.564287 8.277806 8.865031 39 H 8.610363 7.307263 6.953774 7.077690 7.211290 40 H 6.835654 5.160706 4.637831 4.613582 4.786200 41 H 3.990222 3.820515 2.723187 3.863752 3.820306 42 H 5.551924 6.133626 5.436981 6.177052 6.064175 43 H 5.055987 5.079276 4.700473 5.098558 5.353195 44 H 2.734003 1.091549 2.188625 2.822703 4.232415 45 H 3.304062 1.091520 2.178086 2.726733 4.173004 46 H 6.061652 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714381 3.515381 2.173113 1.093193 48 H 5.880343 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723017 3.030477 2.503265 3.718676 1.402651 22 C 5.979327 4.407760 3.774788 2.452798 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943378 3.764118 2.453886 2.424552 25 C 4.160128 3.762912 2.486297 3.720413 1.401997 26 C 3.865437 6.248529 5.762351 10.310593 6.773349 27 C 4.875122 7.242421 6.562526 10.548832 7.383018 28 C 6.130001 8.534820 7.915337 11.885296 8.763145 29 C 6.579082 8.991346 8.559666 12.932994 9.558444 30 C 5.873204 8.218329 7.969411 12.749334 9.103674 31 C 4.531131 6.856138 6.616177 11.506435 7.774181 32 H 6.739199 7.892375 7.007149 8.846617 7.095126 33 H 5.737077 7.636496 7.222894 11.284354 8.080425 34 H 2.451356 4.203047 3.188338 7.116473 3.797053 35 H 2.118916 4.261198 4.332078 9.806402 5.702899 36 H 3.492957 1.080458 2.214749 6.607009 2.939210 37 H 4.829263 2.744012 2.729615 4.584262 2.162367 38 H 6.867881 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882501 4.633886 2.675498 3.408149 40 H 3.779934 4.032011 2.685359 4.595206 2.151086 41 H 4.892653 7.141394 6.285172 9.786037 6.919143 42 H 7.643616 10.058200 9.636311 13.951341 10.629038 43 H 6.517489 8.776760 8.669514 13.641697 9.878477 44 H 3.392991 5.151541 5.020609 9.902078 6.142459 45 H 2.547957 3.918402 3.536912 8.147949 4.488105 46 H 2.767531 4.802914 4.192391 8.574548 5.087295 47 H 2.691521 4.483803 4.393683 9.426451 5.577422 48 H 3.436165 5.707978 5.404845 10.243109 6.527684 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412436 1.386265 0.000000 26 C 8.044114 9.088142 9.048107 7.941197 6.728572 27 C 8.712939 9.623853 9.384615 8.164744 7.077429 28 C 10.096323 11.007800 10.744714 9.503102 8.439607 29 C 10.855151 11.866349 11.729833 10.542824 9.397970 30 C 10.334883 11.445736 11.471795 10.379179 9.145850 31 C 8.979944 10.114276 10.201099 9.160478 7.895936 32 H 7.857854 8.307049 8.049438 7.297247 6.790147 33 H 9.097115 10.058969 10.116456 9.211478 8.156603 34 H 5.123375 6.016253 5.864039 4.747873 3.558896 35 H 6.803959 8.074519 8.405415 7.547595 6.172031 36 H 2.933179 4.252975 5.274884 5.285312 4.288619 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266576 9.062867 8.692446 7.421041 6.435007 42 H 11.932668 12.932973 12.767774 11.560245 10.437047 43 H 11.063176 12.226262 12.335519 11.288814 10.022816 44 H 7.105411 8.265396 8.581982 7.805172 6.567947 45 H 5.426054 6.531257 6.837126 6.119636 4.926634 46 H 6.445125 7.430911 7.308506 6.148869 4.919246 47 H 6.777122 7.930989 8.083300 7.115159 5.804348 48 H 7.833741 8.936000 8.936183 7.821967 6.540044 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662990 5.659353 6.498428 7.268859 7.272460 33 H 3.142698 3.632296 4.046977 4.067655 3.625134 34 H 3.196989 3.610476 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999063 5.054662 4.101400 36 H 7.302296 8.318357 9.605454 10.031008 9.213108 37 H 8.343086 9.152906 10.523024 11.167910 10.523273 38 H 10.065597 10.646683 12.032780 12.861874 12.395213 39 H 8.167381 8.206721 9.491395 10.623721 10.601587 40 H 5.910684 6.143528 7.483026 8.490341 8.330060 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917230 4.973655 4.041811 45 H 3.462085 4.492250 5.717551 6.138233 5.431567 46 H 3.323462 3.655325 4.737605 5.442780 5.225395 47 H 4.009566 4.729380 5.642825 5.963884 5.409970 48 H 2.667216 3.192920 3.930889 4.239358 3.851907 31 32 33 34 35 31 C 0.000000 32 H 6.520200 0.000000 33 H 3.129220 4.160563 0.000000 34 H 4.437010 4.965030 4.924304 0.000000 35 H 2.829780 7.123274 4.806228 3.493009 0.000000 36 H 7.853225 8.691319 8.563131 5.244607 5.204530 37 H 9.145360 8.307595 9.275711 5.649991 6.815994 38 H 11.047910 9.056175 10.900435 7.038795 8.943684 39 H 9.459578 7.360538 9.483736 5.034914 8.086719 40 H 7.139275 6.438219 7.566419 2.776287 5.629810 41 H 3.369205 5.305083 4.174122 3.167979 4.521602 42 H 3.390748 8.057242 4.834876 6.932913 6.062099 43 H 2.135870 8.064445 4.148552 6.558733 4.572884 44 H 2.799366 5.152823 2.701392 3.637385 2.573020 45 H 4.103264 4.585094 3.798315 2.551287 3.016210 46 H 4.249007 7.400540 6.235310 2.668211 3.062461 47 H 4.431185 8.584757 6.843713 3.903116 2.516864 48 H 3.068427 7.892885 5.739104 3.761159 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315913 0.000000 38 H 4.714938 2.459011 0.000000 39 H 6.299211 4.958233 4.302894 0.000000 40 H 4.759189 4.298850 4.957967 2.474823 0.000000 41 H 8.218412 8.817456 10.107331 7.361352 5.456691 42 H 11.093873 12.251169 13.933757 11.599944 9.509191 43 H 9.722003 11.168165 13.144425 11.563617 9.248765 44 H 6.043275 7.113514 9.072612 8.321460 6.124815 45 H 4.824402 5.521455 7.348719 6.694333 4.615256 46 H 5.814190 6.882553 8.457419 6.374112 4.037244 47 H 5.374099 6.966525 8.862214 7.532061 5.144500 48 H 6.704055 8.114119 9.926237 8.087126 5.700923 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463437 5.973434 4.521663 0.000000 45 H 4.568172 7.197294 6.080684 1.773292 0.000000 46 H 3.496242 6.398234 6.060287 4.768122 4.402131 47 H 4.898806 6.878388 5.989540 4.921028 4.819253 48 H 3.556970 5.136666 4.548883 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732609249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000007 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2522 512. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000237 -0.000000841 -0.000000655 2 9 0.000000030 -0.000000068 -0.000000099 3 9 0.000000873 0.000001235 0.000000474 4 8 0.000000281 0.000000317 0.000000005 5 7 -0.000000531 0.000000335 0.000000372 6 7 -0.000000597 0.000000276 0.000000723 7 7 -0.000000660 0.000000643 0.000000997 8 7 -0.000000006 -0.000000363 -0.000000242 9 7 -0.000000311 -0.000000318 -0.000000025 10 6 -0.000000557 0.000000486 0.000001025 11 6 -0.000000682 0.000000259 0.000000896 12 6 -0.000000235 -0.000000184 0.000000131 13 6 -0.000000032 0.000000424 0.000000037 14 6 0.000000274 -0.000000197 -0.000000407 15 6 0.000000642 -0.000000061 -0.000000513 16 6 0.000000156 -0.000000397 -0.000000424 17 6 -0.000000131 -0.000000862 -0.000000724 18 6 -0.000000112 -0.000000629 -0.000000359 19 6 -0.000000155 -0.000000452 0.000000024 20 6 -0.000000199 -0.000000518 -0.000000319 21 6 -0.000000427 -0.000000745 -0.000000590 22 6 -0.000000461 -0.000000714 -0.000000314 23 6 -0.000000367 -0.000000361 -0.000000160 24 6 -0.000000056 -0.000000131 -0.000000286 25 6 -0.000000058 -0.000000200 -0.000000196 26 6 0.000000332 0.000000274 0.000000152 27 6 0.000000488 0.000000702 0.000000258 28 6 0.000000501 0.000000983 0.000000413 29 6 0.000000648 0.000000785 0.000000284 30 6 0.000000418 0.000000468 0.000000121 31 6 0.000000197 0.000000313 0.000000079 32 1 -0.000000745 0.000000623 0.000001180 33 1 -0.000000412 0.000000409 0.000000761 34 1 0.000000093 0.000000064 0.000000162 35 1 0.000000137 -0.000000300 -0.000000395 36 1 -0.000000293 -0.000001148 -0.000000798 37 1 -0.000000551 -0.000001010 -0.000000507 38 1 -0.000000612 -0.000000926 -0.000000339 39 1 0.000000167 0.000000051 -0.000000008 40 1 0.000000190 -0.000000026 -0.000000163 41 1 0.000000536 0.000000787 0.000000323 42 1 0.000000713 0.000000991 0.000000391 43 1 0.000000332 0.000000388 0.000000107 44 1 -0.000000374 -0.000000169 0.000000148 45 1 -0.000000446 -0.000000196 0.000000158 46 1 0.000000737 0.000000120 -0.000000458 47 1 0.000000719 -0.000000245 -0.000000775 48 1 0.000000781 0.000000130 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000044 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 47 DE= -1.64D-11 DEPred=-9.96D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00122 0.00253 0.00300 0.00333 0.00676 Eigenvalues --- 0.00800 0.00966 0.01415 0.01563 0.01621 Eigenvalues --- 0.01795 0.01882 0.02010 0.02063 0.02067 Eigenvalues --- 0.02129 0.02140 0.02166 0.02174 0.02185 Eigenvalues --- 0.02193 0.02203 0.02209 0.02227 0.02232 Eigenvalues --- 0.02249 0.02253 0.02264 0.02271 0.02356 Eigenvalues --- 0.02393 0.02474 0.02528 0.03098 0.04427 Eigenvalues --- 0.04676 0.04820 0.05111 0.05347 0.05548 Eigenvalues --- 0.05606 0.05918 0.06394 0.06553 0.07199 Eigenvalues --- 0.07270 0.08297 0.08674 0.09636 0.12669 Eigenvalues --- 0.14748 0.15411 0.15793 0.15924 0.15984 Eigenvalues --- 0.15985 0.15998 0.16004 0.16006 0.16014 Eigenvalues --- 0.16070 0.16098 0.16135 0.16685 0.18450 Eigenvalues --- 0.19092 0.19405 0.21040 0.21645 0.22062 Eigenvalues --- 0.22145 0.22880 0.23091 0.23369 0.23635 Eigenvalues --- 0.23909 0.24174 0.24648 0.24895 0.24969 Eigenvalues --- 0.25027 0.25098 0.25117 0.25853 0.26687 Eigenvalues --- 0.27756 0.29109 0.29553 0.30120 0.31087 Eigenvalues --- 0.31686 0.33200 0.34049 0.34441 0.34531 Eigenvalues --- 0.34625 0.34685 0.34806 0.34972 0.35338 Eigenvalues --- 0.35416 0.35454 0.35462 0.35494 0.35507 Eigenvalues --- 0.35670 0.35885 0.35986 0.36221 0.36333 Eigenvalues --- 0.38431 0.39290 0.41071 0.41812 0.42408 Eigenvalues --- 0.42879 0.44410 0.45370 0.45771 0.46426 Eigenvalues --- 0.46504 0.46881 0.47142 0.47561 0.47782 Eigenvalues --- 0.48002 0.48908 0.49588 0.50331 0.52351 Eigenvalues --- 0.52610 0.53650 0.54232 0.55865 0.59130 Eigenvalues --- 0.63220 0.66811 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.92456716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49497 0.50503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 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-3.13423 0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D99 3.13837 -0.00000 -0.00000 0.00000 -0.00000 3.13837 D100 0.00437 0.00000 -0.00000 -0.00000 -0.00000 0.00437 D101 -3.12671 0.00000 0.00000 -0.00000 0.00000 -3.12671 D102 0.01139 0.00000 0.00000 -0.00000 -0.00000 0.01139 D103 -0.00059 0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D105 -0.01281 -0.00000 -0.00000 0.00000 -0.00000 -0.01281 D106 3.12641 -0.00000 -0.00000 0.00000 0.00000 3.12641 D107 -3.13851 -0.00000 0.00000 -0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D111 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 -0.00000 0.00000 0.00000 -0.00358 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.511522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962257 7.976448 6.689522 2 9 0 -2.018754 10.803923 2.789793 3 9 0 2.369890 9.382480 -0.061244 4 8 0 1.086275 8.435721 4.455817 5 7 0 1.114161 11.200274 5.100156 6 7 0 2.096292 10.928752 5.985913 7 7 0 2.723693 12.599128 4.592848 8 7 0 -0.483929 7.381203 6.490539 9 7 0 3.759254 4.203556 11.984448 10 6 0 3.034995 11.792263 5.640008 11 6 0 1.507091 12.193453 4.279034 12 6 0 -0.113059 10.439067 5.103833 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348505 8.336359 4.371880 15 6 0 -1.354758 7.108755 3.451424 16 6 0 -1.468042 7.891199 5.803585 17 6 0 -2.180928 7.281025 8.049383 18 6 0 -0.860358 7.035508 7.770728 19 6 0 2.978637 4.687959 11.271730 20 6 0 0.126795 6.442310 8.683741 21 6 0 -0.106251 6.378167 10.065409 22 6 0 0.822675 5.802336 10.916472 23 6 0 2.016653 5.281953 10.396582 24 6 0 2.264936 5.349431 9.019034 25 6 0 1.326729 5.924631 8.176037 26 6 0 0.058434 9.651185 2.719120 27 6 0 1.176150 9.303335 1.958986 28 6 0 1.283454 9.733283 0.644815 29 6 0 0.309811 10.510778 0.036319 30 6 0 -0.809803 10.865623 0.782225 31 6 0 -0.914503 10.434893 2.094898 32 1 0 3.977125 11.845140 6.168735 33 1 0 0.882180 12.584832 3.488350 34 1 0 0.932556 8.015379 5.323115 35 1 0 -2.212064 8.964414 4.134918 36 1 0 -2.731008 7.073105 8.955788 37 1 0 -1.014168 6.798674 10.485695 38 1 0 0.635767 5.759854 11.984130 39 1 0 3.189471 4.948629 8.617321 40 1 0 1.514708 5.971229 7.109274 41 1 0 1.956930 8.699796 2.404498 42 1 0 0.428935 10.828489 -0.993376 43 1 0 -1.603649 11.471439 0.359216 44 1 0 -0.937715 11.093538 4.815578 45 1 0 -0.268804 10.114820 6.134378 46 1 0 -0.466710 6.498855 3.631504 47 1 0 -2.242595 6.497903 3.634927 48 1 0 -1.359718 7.414545 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908432 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646610 4.245612 4.790392 0.000000 5 N 5.434733 3.912803 5.614382 2.838786 0.000000 6 N 5.899160 5.211945 6.247712 3.094597 1.350138 7 N 7.622023 5.381874 5.668559 4.475921 2.191973 8 N 2.556564 5.269366 7.421270 2.778065 4.367191 9 N 9.351453 12.707947 13.185230 9.040815 10.165828 10 C 7.185329 5.885654 6.225246 4.057856 2.081225 11 C 6.600656 4.071881 5.242518 3.785352 1.347234 12 C 4.086175 3.019863 5.827472 2.423163 1.444133 13 C 4.035598 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006844 5.879916 2.438251 3.846702 15 C 3.717825 3.812206 5.601934 2.954367 5.055136 16 C 1.739205 4.227314 7.165881 2.938965 4.255885 17 C 1.715608 6.332488 9.534586 4.992159 5.908982 18 C 2.544082 6.352365 8.791050 4.091285 5.326908 19 C 8.191766 11.589746 12.281914 8.005213 9.163780 20 C 3.984060 7.639744 9.494780 4.771754 6.037814 21 C 4.701902 8.728091 10.849252 6.092879 7.028219 22 C 6.076149 9.956531 11.649959 6.981710 7.940544 23 C 6.766989 10.229365 11.238560 6.790033 7.993319 24 C 6.296935 9.322281 9.936193 5.633594 7.135422 25 C 4.981474 8.000711 8.994315 4.494823 6.110535 26 C 5.262453 2.376660 3.625666 2.355828 3.030441 27 C 6.423785 3.626213 2.347894 2.644805 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835456 3.617979 2.350851 4.943756 5.173474 30 C 6.919288 2.344291 3.608545 4.795290 4.739003 31 C 5.598913 1.355888 4.067402 3.684255 3.705788 32 H 7.961973 6.960743 6.889160 4.786986 3.123184 33 H 6.801794 3.474915 5.006790 4.265298 2.137459 34 H 4.127730 4.785805 5.738136 0.975973 3.197851 35 H 2.839871 2.287034 6.227106 3.355820 4.122441 36 H 2.450605 7.241947 10.614105 6.056246 6.832623 37 H 4.426413 8.733735 11.373910 6.591754 7.273782 38 H 6.774359 10.817807 12.697308 8.002419 8.787271 39 H 7.122350 9.765765 9.779991 5.822488 7.467291 40 H 4.923446 7.382290 7.986507 3.646657 5.616040 41 H 6.563769 4.514629 2.591617 2.244033 3.772165 42 H 8.869117 4.506013 2.593669 5.987582 6.143199 43 H 7.357551 2.554524 4.508830 5.764843 5.471429 44 H 4.162534 2.314374 6.136070 3.360052 2.074263 45 H 3.483605 3.837113 6.773829 2.733712 2.039710 46 H 4.214560 4.653056 5.477041 2.615856 5.172952 47 H 3.469087 4.393879 6.577042 3.938322 5.960454 48 H 4.611245 3.474523 4.883863 3.352961 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415573 6.412239 0.000000 9 N 9.163849 11.233600 7.634467 0.000000 10 C 1.321539 1.358118 5.706459 9.917910 0.000000 11 C 2.204555 1.320292 5.657973 11.326257 2.085112 12 C 2.428804 3.601962 3.378021 10.060779 3.468266 13 C 3.305006 4.412884 2.977362 10.027329 4.294566 14 C 4.603502 5.899391 2.479623 10.055867 5.724202 15 C 5.738096 6.934031 3.173136 10.363677 6.781967 16 C 4.686624 6.418809 1.304024 8.895302 5.960067 17 C 5.988191 8.017803 2.306477 7.761528 7.304944 18 C 5.204295 7.341539 1.378437 6.864125 6.506954 19 C 8.225928 10.356595 6.488661 1.162745 9.065904 20 C 5.593332 7.834903 2.462649 5.394575 6.807638 21 C 6.496254 8.755448 3.732080 4.832574 7.665771 22 C 7.225832 9.476206 4.877389 3.510010 8.283396 23 C 7.165660 9.366125 5.090868 2.592473 8.126879 24 C 6.352723 8.506450 4.251781 3.512791 7.315797 25 C 5.516348 7.703224 2.870713 4.835625 6.616549 26 C 4.056720 4.393726 4.435152 11.367455 4.687827 27 C 4.439007 4.493815 5.194750 11.540800 4.816637 28 C 5.533279 5.086680 6.544342 12.856701 5.679723 29 C 6.226065 5.563271 7.216732 13.944085 6.361617 30 C 5.960515 5.478273 6.695687 13.811199 6.264119 31 C 4.944571 4.915296 5.369551 12.588756 5.478028 32 H 2.100172 2.150119 6.319121 9.605404 1.081645 33 H 3.233340 2.147391 6.160937 12.276279 3.145220 34 H 3.206450 4.975159 1.942032 8.178849 4.334227 35 H 5.083968 6.146750 3.322943 10.951599 6.147654 36 H 6.854852 8.906511 3.349887 7.715607 8.155467 37 H 6.854236 9.074278 4.072072 5.636174 8.050611 38 H 8.051661 10.284267 5.836269 3.489733 9.077121 39 H 6.624290 8.656990 4.892289 3.495330 7.464823 40 H 5.116367 7.191876 2.522977 5.650662 6.193097 41 H 4.220687 4.536693 4.938847 10.734989 4.603705 42 H 7.176392 6.293406 8.290119 14.946728 7.191814 43 H 6.756019 6.158020 7.454993 14.721715 7.036101 44 H 3.256076 3.965137 4.097907 10.996639 4.117077 45 H 2.505635 4.183675 2.765102 9.240758 3.738089 46 H 5.633490 6.950984 2.992143 9.638405 6.657041 47 H 6.632157 7.925060 3.468090 10.535689 7.739739 48 H 6.093888 6.953586 4.181062 11.328312 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969387 2.523620 1.504073 2.481474 17 C 7.207563 4.788066 4.820378 3.915442 4.674769 18 C 6.663417 4.388051 4.275892 3.671875 4.348124 19 C 10.363189 8.982026 8.942453 8.924288 9.262600 20 C 7.374436 5.370972 5.290828 4.935188 5.478713 21 C 8.360775 6.411567 6.534555 6.147681 6.770327 22 C 9.239609 7.494107 7.602981 7.346222 7.885105 23 C 9.244073 7.690558 7.641195 7.546570 7.933400 24 C 8.359579 6.847485 6.610503 6.601116 6.869911 25 C 7.383583 5.647261 5.354003 5.238790 5.560080 26 C 3.315881 2.517345 1.524932 2.537688 2.999555 27 C 3.720878 3.583575 2.533517 3.623669 3.667294 28 C 4.394315 4.725593 3.809221 4.771752 4.661047 29 C 4.718634 5.085633 4.353148 5.125934 5.099754 30 C 4.399864 4.398147 3.851319 4.424138 4.640652 31 C 3.705011 3.113844 2.564702 3.126796 3.619003 32 H 3.129434 4.454286 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580395 4.879150 5.915460 34 H 4.344709 2.648709 1.923963 2.492211 3.091440 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127205 5.746382 5.879663 4.951701 5.673919 37 H 8.601339 6.559641 6.823098 6.313081 7.049335 38 H 10.075659 8.354295 8.564283 8.277805 8.865032 39 H 8.610378 7.307271 6.953779 7.077691 7.211286 40 H 6.835670 5.160716 4.637838 4.613583 4.786195 41 H 3.990223 3.820514 2.723187 3.863752 3.820306 42 H 5.551923 6.133626 5.436981 6.177052 6.064175 43 H 5.055985 5.079276 4.700473 5.098558 5.353196 44 H 2.734002 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061653 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723016 3.030478 2.503265 3.718676 1.402651 22 C 5.979327 4.407760 3.774787 2.452798 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453886 2.424552 25 C 4.160128 3.762911 2.486297 3.720413 1.401997 26 C 3.865437 6.248528 5.762351 10.310594 6.773349 27 C 4.875122 7.242420 6.562526 10.548833 7.383017 28 C 6.130001 8.534820 7.915337 11.885297 8.763145 29 C 6.579082 8.991345 8.559666 12.932994 9.558444 30 C 5.873204 8.218328 7.969411 12.749335 9.103674 31 C 4.531130 6.856137 6.616177 11.506435 7.774181 32 H 6.739200 7.892376 7.007152 8.846625 7.095130 33 H 5.737076 7.636493 7.222893 11.284358 8.080425 34 H 2.451355 4.203046 3.188338 7.116474 3.797053 35 H 2.118916 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607009 2.939209 37 H 4.829262 2.744013 2.729615 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882500 4.633886 2.675498 3.408149 40 H 3.779935 4.032009 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786037 6.919143 42 H 7.643616 10.058199 9.636311 13.951341 10.629038 43 H 6.517489 8.776759 8.669514 13.641698 9.878477 44 H 3.392989 5.151537 5.020607 9.902078 6.142458 45 H 2.547957 3.918399 3.536910 8.147950 4.488105 46 H 2.767531 4.802915 4.192390 8.574545 5.087293 47 H 2.691521 4.483805 4.393683 9.426449 5.577421 48 H 3.436165 5.707979 5.404845 10.243107 6.527683 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044112 9.088140 9.048107 7.941199 6.728575 27 C 8.712936 9.623851 9.384615 8.164747 7.077432 28 C 10.096320 11.007798 10.744715 9.503105 8.439610 29 C 10.855148 11.866347 11.729833 10.542826 9.397973 30 C 10.334880 11.445734 11.471795 10.379181 9.145853 31 C 8.979941 10.114274 10.201100 9.160481 7.895938 32 H 7.857851 8.307048 8.049445 7.297262 6.790161 33 H 9.097109 10.058965 10.116459 9.211487 8.156611 34 H 5.123372 6.016251 5.864039 4.747876 3.558900 35 H 6.803958 8.074519 8.405415 7.547596 6.172032 36 H 2.933180 4.252975 5.274883 5.285310 4.288617 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266573 9.062864 8.692447 7.421044 6.435010 42 H 11.932666 12.932970 12.767774 11.560247 10.437049 43 H 11.063173 12.226260 12.335520 11.288816 10.022819 44 H 7.105405 8.265391 8.581982 7.805176 6.567952 45 H 5.426049 6.531253 6.837127 6.119641 4.926640 46 H 6.445125 7.430910 7.308504 6.148865 4.919242 47 H 6.777124 7.930990 8.083299 7.115155 5.804343 48 H 7.833741 8.935999 8.936181 7.821964 6.540041 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662987 5.659348 6.498422 7.268854 7.272456 33 H 3.142699 3.632299 4.046980 4.067656 3.625134 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999063 5.054662 4.101400 36 H 7.302295 8.318356 9.605453 10.031007 9.213107 37 H 8.343080 9.152901 10.523019 11.167905 10.523268 38 H 10.065594 10.646679 12.032776 12.861871 12.395209 39 H 8.167386 8.206726 9.491400 10.623726 10.601591 40 H 5.910690 6.143534 7.483031 8.490346 8.330065 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492249 5.717551 6.138234 5.431568 46 H 3.323463 3.655326 4.737606 5.442781 5.225396 47 H 4.009567 4.729381 5.642826 5.963885 5.409971 48 H 2.667217 3.192920 3.930889 4.239359 3.851909 31 32 33 34 35 31 C 0.000000 32 H 6.520197 0.000000 33 H 3.129220 4.160563 0.000000 34 H 4.437011 4.965031 4.924307 0.000000 35 H 2.829780 7.123275 4.806227 3.493009 0.000000 36 H 7.853224 8.691319 8.563126 5.244607 5.204531 37 H 9.145354 8.307585 9.275699 5.649986 6.815993 38 H 11.047906 9.056169 10.900427 7.038792 8.943683 39 H 9.459583 7.360560 9.483751 5.034920 8.086720 40 H 7.139281 6.438240 7.566434 2.776295 5.629811 41 H 3.369205 5.305078 4.174126 3.167979 4.521602 42 H 3.390748 8.057236 4.834877 6.932913 6.062099 43 H 2.135870 8.064441 4.148551 6.558733 4.572884 44 H 2.799366 5.152823 2.701390 3.637385 2.573020 45 H 4.103264 4.585095 3.798314 2.551288 3.016211 46 H 4.249009 7.400538 6.235312 2.668209 3.062461 47 H 4.431186 8.584757 6.843713 3.903115 2.516863 48 H 3.068428 7.892883 5.739106 3.761157 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315916 0.000000 38 H 4.714939 2.459011 0.000000 39 H 6.299209 4.958233 4.302894 0.000000 40 H 4.759186 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817451 10.107328 7.361357 5.456698 42 H 11.093872 12.251164 13.933754 11.599949 9.509196 43 H 9.722002 11.168160 13.144421 11.563622 9.248770 44 H 6.043270 7.113503 9.072605 8.321467 6.124824 45 H 4.824399 5.521445 7.348712 6.694341 4.615266 46 H 5.814191 6.882554 8.457419 6.374106 4.037238 47 H 5.374102 6.966529 8.862216 7.532055 5.144492 48 H 6.704056 8.114119 9.926237 8.087122 5.700919 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973435 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496243 6.398236 6.060288 4.768122 4.402130 47 H 4.898806 6.878389 5.989540 4.921028 4.819253 48 H 3.556970 5.136667 4.548884 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732873733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000004 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2240 1239. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2522 512. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 2 cycles NFock= 2 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 -0.000000223 -0.000000833 -0.000000636 2 9 0.000000034 -0.000000065 -0.000000074 3 9 0.000000840 0.000001240 0.000000496 4 8 0.000000223 0.000000339 0.000000043 5 7 -0.000000411 0.000000433 0.000000376 6 7 -0.000000701 0.000000202 0.000000648 7 7 -0.000000780 0.000000733 0.000000880 8 7 0.000000108 -0.000000425 -0.000000060 9 7 -0.000000257 -0.000000360 0.000000034 10 6 -0.000000531 0.000000432 0.000001156 11 6 -0.000000688 0.000000186 0.000000854 12 6 -0.000000239 -0.000000031 0.000000197 13 6 0.000000038 0.000000309 0.000000035 14 6 0.000000316 -0.000000160 -0.000000451 15 6 0.000000638 -0.000000055 -0.000000536 16 6 0.000000008 -0.000000388 -0.000000452 17 6 -0.000000039 -0.000000924 -0.000000696 18 6 -0.000000129 -0.000000600 -0.000000430 19 6 -0.000000290 -0.000000352 -0.000000108 20 6 -0.000000220 -0.000000501 -0.000000376 21 6 -0.000000400 -0.000000769 -0.000000580 22 6 -0.000000522 -0.000000696 -0.000000301 23 6 -0.000000288 -0.000000404 -0.000000155 24 6 -0.000000037 -0.000000130 -0.000000271 25 6 -0.000000092 -0.000000171 -0.000000164 26 6 0.000000303 0.000000311 0.000000137 27 6 0.000000468 0.000000715 0.000000250 28 6 0.000000553 0.000000968 0.000000355 29 6 0.000000629 0.000000786 0.000000320 30 6 0.000000422 0.000000477 0.000000109 31 6 0.000000230 0.000000256 0.000000075 32 1 -0.000000718 0.000000632 0.000001197 33 1 -0.000000360 0.000000380 0.000000803 34 1 0.000000099 0.000000075 0.000000133 35 1 0.000000135 -0.000000295 -0.000000394 36 1 -0.000000321 -0.000001132 -0.000000824 37 1 -0.000000550 -0.000001042 -0.000000499 38 1 -0.000000629 -0.000000941 -0.000000349 39 1 0.000000169 0.000000074 -0.000000016 40 1 0.000000221 -0.000000024 -0.000000142 41 1 0.000000527 0.000000782 0.000000324 42 1 0.000000713 0.000000993 0.000000387 43 1 0.000000337 0.000000388 0.000000105 44 1 -0.000000369 -0.000000198 0.000000173 45 1 -0.000000452 -0.000000220 0.000000116 46 1 0.000000741 0.000000117 -0.000000448 47 1 0.000000719 -0.000000243 -0.000000769 48 1 0.000000777 0.000000131 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001240 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000043 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 48 DE= -4.55D-13 DEPred=-4.51D-12 R= 1.01D-01 Trust test= 1.01D-01 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00132 0.00234 0.00300 0.00329 0.00711 Eigenvalues --- 0.00812 0.00966 0.01392 0.01586 0.01641 Eigenvalues --- 0.01795 0.01881 0.02009 0.02062 0.02067 Eigenvalues --- 0.02129 0.02140 0.02163 0.02174 0.02185 Eigenvalues --- 0.02194 0.02203 0.02209 0.02227 0.02233 Eigenvalues --- 0.02248 0.02253 0.02264 0.02267 0.02346 Eigenvalues --- 0.02389 0.02470 0.02526 0.03106 0.04461 Eigenvalues --- 0.04659 0.04802 0.05115 0.05326 0.05552 Eigenvalues --- 0.05613 0.05928 0.06437 0.06567 0.07235 Eigenvalues --- 0.07338 0.08290 0.08652 0.09624 0.12692 Eigenvalues --- 0.14679 0.15508 0.15894 0.15925 0.15979 Eigenvalues --- 0.15994 0.15999 0.16004 0.16007 0.16014 Eigenvalues --- 0.16063 0.16110 0.16134 0.16688 0.18462 Eigenvalues --- 0.19104 0.19808 0.21066 0.21839 0.21991 Eigenvalues --- 0.22113 0.22813 0.23014 0.23426 0.23640 Eigenvalues --- 0.23924 0.24557 0.24768 0.24918 0.24945 Eigenvalues --- 0.25038 0.25100 0.25204 0.25860 0.26807 Eigenvalues --- 0.27744 0.29078 0.29717 0.30233 0.31194 Eigenvalues --- 0.31862 0.33182 0.33904 0.34430 0.34528 Eigenvalues --- 0.34630 0.34705 0.34812 0.34877 0.35336 Eigenvalues --- 0.35416 0.35448 0.35462 0.35497 0.35501 Eigenvalues --- 0.35688 0.35883 0.36008 0.36178 0.36292 Eigenvalues --- 0.38301 0.39379 0.41119 0.41904 0.42418 Eigenvalues --- 0.42956 0.44446 0.45393 0.45928 0.46331 Eigenvalues --- 0.46653 0.46887 0.46982 0.47589 0.47945 Eigenvalues --- 0.48012 0.48742 0.49968 0.50328 0.52587 Eigenvalues --- 0.53412 0.54217 0.54596 0.55826 0.59240 Eigenvalues --- 0.63103 0.67290 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.02819139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31608175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 -0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 0.00000 0.00000 1.94549 A28 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 -0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 -0.00000 0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 -0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 -0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 -0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 0.00000 0.00000 0.00000 0.00000 1.92832 A43 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 -0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 -0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 -0.00000 0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A57 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 0.00000 0.00000 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2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A79 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A80 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A81 2.08406 -0.00000 0.00000 -0.00000 -0.00000 2.08406 A82 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A83 2.14752 -0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14355 0.00000 0.00000 0.00000 0.00000 3.14355 D1 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D2 3.11722 -0.00000 0.00000 -0.00000 -0.00000 3.11722 D3 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D4 -3.10998 0.00000 0.00000 0.00000 0.00000 -3.10998 D5 1.23880 0.00000 0.00000 0.00000 0.00000 1.23881 D6 -0.86813 -0.00000 0.00000 0.00000 0.00000 -0.86813 D7 -2.96494 0.00000 0.00000 0.00000 0.00000 -2.96494 D8 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D9 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.644412D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962256 7.976449 6.689522 2 9 0 -2.018754 10.803924 2.789794 3 9 0 2.369890 9.382480 -0.061244 4 8 0 1.086276 8.435722 4.455817 5 7 0 1.114160 11.200276 5.100155 6 7 0 2.096294 10.928754 5.985910 7 7 0 2.723689 12.599132 4.592845 8 7 0 -0.483928 7.381203 6.490539 9 7 0 3.759251 4.203552 11.984449 10 6 0 3.034995 11.792267 5.640004 11 6 0 1.507088 12.193456 4.279033 12 6 0 -0.113059 10.439067 5.103834 13 6 0 -0.055378 9.197374 4.170506 14 6 0 -1.348503 8.336359 4.371880 15 6 0 -1.354756 7.108755 3.451424 16 6 0 -1.468041 7.891199 5.803585 17 6 0 -2.180927 7.281025 8.049383 18 6 0 -0.860357 7.035508 7.770728 19 6 0 2.978635 4.687956 11.271731 20 6 0 0.126795 6.442309 8.683742 21 6 0 -0.106251 6.378168 10.065409 22 6 0 0.822674 5.802337 10.916473 23 6 0 2.016651 5.281951 10.396583 24 6 0 2.264934 5.349428 9.019034 25 6 0 1.326728 5.924628 8.176038 26 6 0 0.058435 9.651185 2.719120 27 6 0 1.176150 9.303335 1.958986 28 6 0 1.283454 9.733283 0.644815 29 6 0 0.309811 10.510778 0.036319 30 6 0 -0.809803 10.865623 0.782226 31 6 0 -0.914503 10.434893 2.094898 32 1 0 3.977126 11.845144 6.168729 33 1 0 0.882175 12.584834 3.488351 34 1 0 0.932557 8.015379 5.323115 35 1 0 -2.212062 8.964413 4.134918 36 1 0 -2.731007 7.073106 8.955788 37 1 0 -1.014167 6.798677 10.485696 38 1 0 0.635766 5.759855 11.984130 39 1 0 3.189469 4.948623 8.617321 40 1 0 1.514707 5.971225 7.109274 41 1 0 1.956931 8.699796 2.404498 42 1 0 0.428934 10.828489 -0.993376 43 1 0 -1.603650 11.471438 0.359216 44 1 0 -0.937715 11.093537 4.815580 45 1 0 -0.268802 10.114820 6.134379 46 1 0 -0.466708 6.498855 3.631504 47 1 0 -2.242593 6.497902 3.634927 48 1 0 -1.359716 7.414545 2.402366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908431 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646610 4.245612 4.790392 0.000000 5 N 5.434733 3.912801 5.614382 2.838786 0.000000 6 N 5.899161 5.211943 6.247710 3.094596 1.350138 7 N 7.622023 5.381871 5.668560 4.475923 2.191973 8 N 2.556564 5.269366 7.421270 2.778065 4.367193 9 N 9.351453 12.707948 13.185232 9.040816 10.165833 10 C 7.185331 5.885652 6.225245 4.057856 2.081225 11 C 6.600655 4.071878 5.242520 3.785353 1.347234 12 C 4.086175 3.019863 5.827473 2.423163 1.444133 13 C 4.035598 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879916 2.438251 3.846702 15 C 3.717826 3.812207 5.601933 2.954366 5.055136 16 C 1.739205 4.227314 7.165881 2.938965 4.255886 17 C 1.715608 6.332487 9.534586 4.992159 5.908982 18 C 2.544082 6.352365 8.791050 4.091285 5.326910 19 C 8.191765 11.589746 12.281916 8.005215 9.163784 20 C 3.984060 7.639743 9.494780 4.771755 6.037817 21 C 4.701902 8.728090 10.849252 6.092879 7.028220 22 C 6.076148 9.956530 11.649960 6.981710 7.940546 23 C 6.766989 10.229365 11.238562 6.790035 7.993323 24 C 6.296935 9.322282 9.936196 5.633595 7.135427 25 C 4.981474 8.000712 8.994317 4.494825 6.110540 26 C 5.262453 2.376660 3.625666 2.355828 3.030440 27 C 6.423785 3.626213 2.347894 2.644806 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835456 3.617979 2.350851 4.943756 5.173473 30 C 6.919287 2.344291 3.608545 4.795290 4.739002 31 C 5.598912 1.355888 4.067402 3.684255 3.705787 32 H 7.961976 6.960741 6.889157 4.786987 3.123184 33 H 6.801792 3.474912 5.006795 4.265300 2.137459 34 H 4.127730 4.785805 5.738137 0.975973 3.197852 35 H 2.839871 2.287034 6.227105 3.355820 4.122441 36 H 2.450605 7.241947 10.614105 6.056245 6.832624 37 H 4.426413 8.733733 11.373909 6.591753 7.273781 38 H 6.774358 10.817806 12.697308 8.002420 8.787272 39 H 7.122349 9.765767 9.779995 5.822490 7.467297 40 H 4.923445 7.382291 7.986509 3.646660 5.616046 41 H 6.563769 4.514629 2.591617 2.244033 3.772165 42 H 8.869116 4.506013 2.593669 5.987582 6.143198 43 H 7.357550 2.554524 4.508830 5.764843 5.471428 44 H 4.162531 2.314374 6.136071 3.360052 2.074263 45 H 3.483606 3.837114 6.773829 2.733711 2.039710 46 H 4.214561 4.653057 5.477040 2.615856 5.172953 47 H 3.469087 4.393879 6.577041 3.938322 5.960454 48 H 4.611245 3.474524 4.883862 3.352960 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415576 6.412241 0.000000 9 N 9.163855 11.233609 7.634467 0.000000 10 C 1.321539 1.358118 5.706462 9.917919 0.000000 11 C 2.204555 1.320292 5.657975 11.326263 2.085113 12 C 2.428804 3.601962 3.378021 10.060780 3.468266 13 C 3.305005 4.412884 2.977363 10.027331 4.294566 14 C 4.603502 5.899391 2.479623 10.055867 5.724203 15 C 5.738096 6.934032 3.173135 10.363676 6.781967 16 C 4.686625 6.418810 1.304024 8.895302 5.960068 17 C 5.988194 8.017804 2.306477 7.761527 7.304947 18 C 5.204298 7.341542 1.378436 6.864125 6.506958 19 C 8.225934 10.356603 6.488661 1.162745 9.065912 20 C 5.593336 7.834907 2.462649 5.394575 6.807643 21 C 6.496257 8.755451 3.732079 4.832575 7.665775 22 C 7.225836 9.476210 4.877388 3.510010 8.283402 23 C 7.165666 9.366131 5.090868 2.592473 8.126886 24 C 6.352729 8.506458 4.251781 3.512791 7.315806 25 C 5.516354 7.703231 2.870713 4.835625 6.616556 26 C 4.056718 4.393725 4.435153 11.367457 4.687825 27 C 4.439005 4.493815 5.194750 11.540802 4.816636 28 C 5.533277 5.086680 6.544342 12.856703 5.679721 29 C 6.226063 5.563270 7.216732 13.944087 6.361614 30 C 5.960513 5.478270 6.695687 13.811201 6.264116 31 C 4.944569 4.915294 5.369551 12.588757 5.478026 32 H 2.100172 2.150119 6.319125 9.605415 1.081645 33 H 3.233340 2.147390 6.160938 12.276284 3.145220 34 H 3.206451 4.975162 1.942033 8.178851 4.334229 35 H 5.083969 6.146749 3.322944 10.951600 6.147654 36 H 6.854855 8.906512 3.349886 7.715606 8.155469 37 H 6.854237 9.074279 4.072071 5.636174 8.050613 38 H 8.051664 10.284271 5.836268 3.489733 9.077126 39 H 6.624297 8.657000 4.892289 3.495330 7.464833 40 H 5.116374 7.191885 2.522977 5.650662 6.193105 41 H 4.220685 4.536695 4.938848 10.734991 4.603705 42 H 7.176389 6.293405 8.290119 14.946730 7.191812 43 H 6.756017 6.158017 7.454993 14.721716 7.036098 44 H 3.256077 3.965137 4.097906 10.996639 4.117077 45 H 2.505636 4.183675 2.765102 9.240759 3.738089 46 H 5.633490 6.950985 2.992142 9.638404 6.657042 47 H 6.632157 7.925060 3.468090 10.535687 7.739740 48 H 6.093887 6.953585 4.181062 11.328311 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969387 2.523620 1.504073 2.481474 17 C 7.207563 4.788065 4.820378 3.915442 4.674769 18 C 6.663419 4.388051 4.275893 3.671875 4.348124 19 C 10.363195 8.982027 8.942454 8.924288 9.262599 20 C 7.374439 5.370972 5.290829 4.935188 5.478712 21 C 8.360776 6.411566 6.534554 6.147681 6.770326 22 C 9.239612 7.494107 7.602981 7.346222 7.885105 23 C 9.244077 7.690559 7.641196 7.546570 7.933399 24 C 8.359585 6.847486 6.610504 6.601116 6.869910 25 C 7.383588 5.647263 5.354005 5.238790 5.560079 26 C 3.315881 2.517345 1.524932 2.537688 2.999555 27 C 3.720879 3.583576 2.533517 3.623669 3.667293 28 C 4.394316 4.725593 3.809221 4.771752 4.661047 29 C 4.718634 5.085634 4.353148 5.125934 5.099754 30 C 4.399862 4.398147 3.851318 4.424138 4.640652 31 C 3.705009 3.113844 2.564702 3.126795 3.619003 32 H 3.129434 4.454286 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580395 4.879149 5.915460 34 H 4.344711 2.648709 1.923963 2.492211 3.091439 35 H 4.927430 2.742119 2.169522 1.093772 2.155367 36 H 8.127205 5.746382 5.879663 4.951700 5.673919 37 H 8.601338 6.559640 6.823097 6.313081 7.049335 38 H 10.075660 8.354295 8.564283 8.277805 8.865031 39 H 8.610386 7.307274 6.953782 7.077691 7.211285 40 H 6.835676 5.160719 4.637840 4.613584 4.786194 41 H 3.990225 3.820515 2.723188 3.863751 3.820306 42 H 5.551923 6.133626 5.436981 6.177051 6.064175 43 H 5.055983 5.079276 4.700472 5.098558 5.353196 44 H 2.734001 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178085 2.726734 4.173004 46 H 6.061653 4.221148 2.782395 2.168442 1.092262 47 H 6.849402 4.714381 3.515381 2.173113 1.093193 48 H 5.880343 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723016 3.030477 2.503265 3.718676 1.402651 22 C 5.979326 4.407759 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943376 3.764118 2.453886 2.424551 25 C 4.160128 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248528 5.762351 10.310595 6.773350 27 C 4.875122 7.242420 6.562526 10.548834 7.383018 28 C 6.130001 8.534819 7.915337 11.885299 8.763145 29 C 6.579081 8.991345 8.559666 12.932996 9.558444 30 C 5.873204 8.218327 7.969410 12.749336 9.103674 31 C 4.531130 6.856136 6.616177 11.506436 7.774181 32 H 6.739202 7.892379 7.007156 8.846635 7.095136 33 H 5.737075 7.636491 7.222894 11.284363 8.080427 34 H 2.451355 4.203046 3.188338 7.116475 3.797053 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492956 1.080457 2.214749 6.607008 2.939208 37 H 4.829261 2.744013 2.729614 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882500 4.633886 2.675498 3.408149 40 H 3.779935 4.032008 2.685358 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786040 6.919143 42 H 7.643616 10.058199 9.636311 13.951343 10.629038 43 H 6.517488 8.776758 8.669514 13.641699 9.878476 44 H 3.392988 5.151535 5.020606 9.902079 6.142457 45 H 2.547957 3.918399 3.536910 8.147950 4.488104 46 H 2.767531 4.802915 4.192390 8.574544 5.087292 47 H 2.691521 4.483805 4.393683 9.426448 5.577421 48 H 3.436165 5.707979 5.404845 10.243106 6.527683 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044111 9.088140 9.048108 7.941201 6.728576 27 C 8.712936 9.623851 9.384616 8.164748 7.077434 28 C 10.096320 11.007798 10.744716 9.503107 8.439612 29 C 10.855148 11.866347 11.729834 10.542828 9.397974 30 C 10.334880 11.445734 11.471796 10.379183 9.145854 31 C 8.979941 10.114274 10.201100 9.160482 7.895939 32 H 7.857857 8.307054 8.049454 7.297271 6.790169 33 H 9.097109 10.058966 10.116462 9.211492 8.156615 34 H 5.123372 6.016252 5.864040 4.747878 3.558901 35 H 6.803957 8.074518 8.405415 7.547596 6.172032 36 H 2.933180 4.252974 5.274882 5.285309 4.288615 37 H 1.085256 2.133600 3.390318 3.873490 3.402685 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266574 9.062865 8.692448 7.421046 6.435012 42 H 11.932665 12.932971 12.767776 11.560249 10.437051 43 H 11.063172 12.226260 12.335520 11.288817 10.022819 44 H 7.105403 8.265390 8.581982 7.805177 6.567952 45 H 5.426047 6.531252 6.837127 6.119642 4.926641 46 H 6.445124 7.430909 7.308503 6.148864 4.919241 47 H 6.777123 7.930989 8.083297 7.115153 5.804342 48 H 7.833740 8.935998 8.936181 7.821963 6.540040 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662985 5.659346 6.498420 7.268851 7.272453 33 H 3.142700 3.632302 4.046983 4.067658 3.625134 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054661 4.101399 36 H 7.302294 8.318356 9.605453 10.031007 9.213107 37 H 8.343079 9.152900 10.523018 11.167904 10.523267 38 H 10.065593 10.646680 12.032776 12.861871 12.395209 39 H 8.167389 8.206729 9.491403 10.623728 10.601593 40 H 5.910692 6.143537 7.483033 8.490348 8.330067 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979118 4.917231 4.973657 4.041813 45 H 3.462085 4.492249 5.717551 6.138234 5.431568 46 H 3.323463 3.655326 4.737606 5.442781 5.225397 47 H 4.009567 4.729380 5.642825 5.963884 5.409970 48 H 2.667217 3.192919 3.930888 4.239358 3.851908 31 32 33 34 35 31 C 0.000000 32 H 6.520195 0.000000 33 H 3.129219 4.160563 0.000000 34 H 4.437010 4.965034 4.924309 0.000000 35 H 2.829780 7.123275 4.806226 3.493009 0.000000 36 H 7.853223 8.691323 8.563125 5.244606 5.204530 37 H 9.145353 8.307589 9.275697 5.649986 6.815992 38 H 11.047906 9.056175 10.900427 7.038792 8.943682 39 H 9.459585 7.360571 9.483757 5.034922 8.086721 40 H 7.139282 6.438249 7.566439 2.776297 5.629812 41 H 3.369205 5.305077 4.174130 3.167979 4.521602 42 H 3.390748 8.057233 4.834879 6.932913 6.062098 43 H 2.135870 8.064438 4.148549 6.558733 4.572883 44 H 2.799367 5.152823 2.701389 3.637385 2.573019 45 H 4.103265 4.585096 3.798313 2.551287 3.016213 46 H 4.249009 7.400539 6.235313 2.668208 3.062461 47 H 4.431186 8.584757 6.843713 3.903114 2.516863 48 H 3.068429 7.892882 5.739106 3.761156 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315916 0.000000 38 H 4.714939 2.459011 0.000000 39 H 6.299208 4.958233 4.302894 0.000000 40 H 4.759185 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817450 10.107328 7.361360 5.456700 42 H 11.093872 12.251163 13.933753 11.599951 9.509198 43 H 9.722001 11.168159 13.144420 11.563624 9.248771 44 H 6.043268 7.113500 9.072603 8.321469 6.124825 45 H 4.824399 5.521442 7.348711 6.694343 4.615268 46 H 5.814190 6.882553 8.457419 6.374105 4.037236 47 H 5.374102 6.966529 8.862215 7.532053 5.144490 48 H 6.704056 8.114119 9.926236 8.087121 5.700918 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973436 4.521665 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496243 6.398236 6.060288 4.768122 4.402130 47 H 4.898806 6.878388 5.989540 4.921027 4.819254 48 H 3.556968 5.136666 4.548884 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732317666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3435 2047. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 -0.000000850 -0.000000653 2 9 0.000000026 -0.000000062 -0.000000088 3 9 0.000000838 0.000001249 0.000000505 4 8 0.000000201 0.000000265 0.000000152 5 7 -0.000000411 0.000000142 0.000000548 6 7 -0.000000719 0.000000370 0.000000670 7 7 -0.000000527 0.000000596 0.000001000 8 7 0.000000028 -0.000000327 -0.000000287 9 7 -0.000000291 -0.000000289 -0.000000021 10 6 -0.000000669 0.000000486 0.000001032 11 6 -0.000000581 0.000000358 0.000000859 12 6 -0.000000271 0.000000014 0.000000213 13 6 0.000000116 0.000000104 0.000000031 14 6 0.000000234 -0.000000154 -0.000000379 15 6 0.000000643 -0.000000038 -0.000000533 16 6 0.000000110 -0.000000417 -0.000000425 17 6 -0.000000224 -0.000000904 -0.000000620 18 6 -0.000000123 -0.000000566 -0.000000521 19 6 -0.000000389 -0.000000332 -0.000000171 20 6 -0.000000184 -0.000000542 -0.000000328 21 6 -0.000000412 -0.000000807 -0.000000428 22 6 -0.000000450 -0.000000742 -0.000000331 23 6 -0.000000204 -0.000000441 -0.000000144 24 6 -0.000000005 -0.000000149 -0.000000115 25 6 0.000000011 -0.000000196 -0.000000203 26 6 0.000000268 0.000000351 0.000000090 27 6 0.000000463 0.000000695 0.000000294 28 6 0.000000670 0.000000897 0.000000359 29 6 0.000000582 0.000000834 0.000000291 30 6 0.000000362 0.000000490 0.000000162 31 6 0.000000252 0.000000253 0.000000072 32 1 -0.000000804 0.000000621 0.000001157 33 1 -0.000000449 0.000000430 0.000000678 34 1 0.000000128 0.000000165 0.000000008 35 1 0.000000144 -0.000000304 -0.000000386 36 1 -0.000000350 -0.000001134 -0.000000788 37 1 -0.000000558 -0.000001041 -0.000000502 38 1 -0.000000633 -0.000000931 -0.000000369 39 1 0.000000131 0.000000097 -0.000000017 40 1 0.000000213 -0.000000019 -0.000000164 41 1 0.000000513 0.000000794 0.000000318 42 1 0.000000722 0.000001005 0.000000356 43 1 0.000000341 0.000000393 0.000000092 44 1 -0.000000395 -0.000000151 0.000000155 45 1 -0.000000452 -0.000000229 0.000000128 46 1 0.000000738 0.000000118 -0.000000452 47 1 0.000000734 -0.000000230 -0.000000772 48 1 0.000000776 0.000000127 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000036 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 49 Trust test= 0.00D+00 RLast= 7.16D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00085 0.00242 0.00296 0.00331 0.00675 Eigenvalues --- 0.00805 0.00967 0.01385 0.01589 0.01659 Eigenvalues --- 0.01796 0.01883 0.02006 0.02061 0.02069 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02183 Eigenvalues --- 0.02194 0.02204 0.02209 0.02227 0.02234 Eigenvalues --- 0.02247 0.02253 0.02264 0.02267 0.02367 Eigenvalues --- 0.02413 0.02464 0.02528 0.03117 0.04460 Eigenvalues --- 0.04720 0.04778 0.05144 0.05351 0.05555 Eigenvalues --- 0.05617 0.05940 0.06456 0.06558 0.07285 Eigenvalues --- 0.07408 0.08310 0.08701 0.09659 0.12744 Eigenvalues --- 0.14885 0.15580 0.15881 0.15929 0.15978 Eigenvalues --- 0.15991 0.15999 0.16003 0.16007 0.16013 Eigenvalues --- 0.16047 0.16118 0.16146 0.16666 0.18476 Eigenvalues --- 0.19100 0.19844 0.21063 0.21835 0.22078 Eigenvalues --- 0.22219 0.22917 0.23023 0.23441 0.23636 Eigenvalues --- 0.23895 0.24611 0.24710 0.24910 0.25001 Eigenvalues --- 0.25026 0.25105 0.25216 0.25851 0.26725 Eigenvalues --- 0.27955 0.29128 0.29774 0.30238 0.31384 Eigenvalues --- 0.32045 0.33225 0.34152 0.34452 0.34533 Eigenvalues --- 0.34636 0.34746 0.34826 0.34994 0.35331 Eigenvalues --- 0.35416 0.35460 0.35464 0.35493 0.35505 Eigenvalues --- 0.35688 0.35886 0.36003 0.36241 0.36397 Eigenvalues --- 0.38384 0.39442 0.41090 0.41895 0.42418 Eigenvalues --- 0.43022 0.44430 0.45380 0.46194 0.46609 Eigenvalues --- 0.46829 0.46947 0.47297 0.47610 0.47986 Eigenvalues --- 0.48014 0.48962 0.50216 0.50497 0.52486 Eigenvalues --- 0.53495 0.54236 0.55058 0.56089 0.59472 Eigenvalues --- 0.63504 0.68528 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.31576647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.53215982D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 -0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04306 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93744 R19 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 -0.00000 2.96034 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 -0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 -0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10655 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 -0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91228 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-2.470475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962281 7.976404 6.689511 2 9 0 -2.018754 10.803946 2.789800 3 9 0 2.369855 9.382448 -0.061265 4 8 0 1.086256 8.435709 4.455807 5 7 0 1.114195 11.200240 5.100166 6 7 0 2.096284 10.928711 5.985967 7 7 0 2.723790 12.599028 4.592877 8 7 0 -0.483938 7.381224 6.490542 9 7 0 3.759301 4.203660 11.984454 10 6 0 3.035027 11.792183 5.640073 11 6 0 1.507187 12.193385 4.279031 12 6 0 -0.113050 10.439072 5.103825 13 6 0 -0.055389 9.197373 4.170500 14 6 0 -1.348525 8.336377 4.371883 15 6 0 -1.354808 7.108781 3.451416 16 6 0 -1.468058 7.891204 5.803585 17 6 0 -2.180948 7.280978 8.049368 18 6 0 -0.860369 7.035500 7.770722 19 6 0 2.978674 4.688040 11.271733 20 6 0 0.126792 6.442319 8.683737 21 6 0 -0.106299 6.378080 10.065393 22 6 0 0.822639 5.802272 10.916458 23 6 0 2.016676 5.282008 10.396582 24 6 0 2.265003 5.349580 9.019046 25 6 0 1.326783 5.924757 8.176048 26 6 0 0.058420 9.651182 2.719113 27 6 0 1.176126 9.303317 1.958971 28 6 0 1.283428 9.733264 0.644800 29 6 0 0.309791 10.510773 0.036311 30 6 0 -0.809814 10.865632 0.782224 31 6 0 -0.914512 10.434901 2.094897 32 1 0 3.977140 11.845044 6.168833 33 1 0 0.882318 12.584759 3.488313 34 1 0 0.932539 8.015378 5.323110 35 1 0 -2.212077 8.964448 4.134936 36 1 0 -2.731034 7.073040 8.955765 37 1 0 -1.014263 6.798492 10.485672 38 1 0 0.635694 5.759715 11.984106 39 1 0 3.189583 4.948870 8.617343 40 1 0 1.514799 5.971426 7.109294 41 1 0 1.956900 8.699767 2.404479 42 1 0 0.428913 10.828485 -0.993383 43 1 0 -1.603655 11.471458 0.359220 44 1 0 -0.937683 11.093566 4.815559 45 1 0 -0.268817 10.114829 6.134368 46 1 0 -0.466766 6.498867 3.631479 47 1 0 -2.242651 6.497939 3.634927 48 1 0 -1.359781 7.414580 2.402360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908460 0.000000 3 F 8.716743 5.423017 0.000000 4 O 4.646617 4.245610 4.790395 0.000000 5 N 5.434776 3.912826 5.614395 2.838770 0.000000 6 N 5.899167 5.211965 6.247782 3.094609 1.350137 7 N 7.622069 5.381926 5.668571 4.475883 2.191973 8 N 2.556563 5.269362 7.421267 2.778056 4.367157 9 N 9.351454 12.707925 13.185210 9.040793 10.165734 10 C 7.185346 5.885692 6.225314 4.057846 2.081224 11 C 6.600718 4.071929 5.242493 3.785308 1.347234 12 C 4.086227 3.019860 5.827472 2.423164 1.444133 13 C 4.035617 2.888288 4.880973 1.401743 2.498737 14 C 2.846961 3.006840 5.879917 2.438251 3.846700 15 C 3.717795 3.812191 5.601929 2.954375 5.055135 16 C 1.739203 4.227320 7.165881 2.938964 4.255884 17 C 1.715608 6.332509 9.534588 4.992165 5.909008 18 C 2.544082 6.352371 8.791048 4.091283 5.326897 19 C 8.191766 11.589726 12.281896 8.005193 9.163692 20 C 3.984060 7.639741 9.494775 4.771747 6.037777 21 C 4.701899 8.728117 10.849276 6.092905 7.028251 22 C 6.076146 9.956546 11.649976 6.981726 7.940548 23 C 6.766990 10.229351 11.238546 6.790016 7.993245 24 C 6.296939 9.322241 9.936150 5.633542 7.135279 25 C 4.981478 8.000673 8.994274 4.494767 6.110399 26 C 5.262468 2.376659 3.625666 2.355828 3.030455 27 C 6.423793 3.626212 2.347894 2.644808 3.670049 28 C 7.592835 4.080661 1.342357 4.030670 4.693714 29 C 7.835468 3.617979 2.350851 4.943757 5.173496 30 C 6.919305 2.344291 3.608546 4.795290 4.739029 31 C 5.598932 1.355889 4.067402 3.684255 3.705812 32 H 7.961975 6.960782 6.889257 4.786986 3.123183 33 H 6.801878 3.474972 5.006702 4.265237 2.137459 34 H 4.127735 4.785802 5.738140 0.975972 3.197820 35 H 2.839875 2.287032 6.227112 3.355819 4.122441 36 H 2.450602 7.241970 10.614107 6.056253 6.832658 37 H 4.426409 8.733791 11.373960 6.591808 7.273885 38 H 6.774354 10.817838 12.697341 8.002452 8.787315 39 H 7.122354 9.765702 9.779918 5.822406 7.467087 40 H 4.923455 7.382227 7.986434 3.646552 5.615833 41 H 6.563772 4.514628 2.591617 2.244035 3.772168 42 H 8.869128 4.506013 2.593670 5.987583 6.143221 43 H 7.357571 2.554526 4.508830 5.764843 5.471457 44 H 4.162619 2.314367 6.136053 3.360052 2.074267 45 H 3.483647 3.837094 6.773835 2.733722 2.039709 46 H 4.214531 4.653041 5.477026 2.615865 5.172948 47 H 3.469036 4.393867 6.577039 3.938327 5.960451 48 H 4.611217 3.474501 4.883865 3.352975 5.265923 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415519 6.412186 0.000000 9 N 9.163722 11.233427 7.634465 0.000000 10 C 1.321539 1.358118 5.706398 9.917733 0.000000 11 C 2.204555 1.320291 5.657936 11.326132 2.085113 12 C 2.428801 3.601963 3.378014 10.060741 3.468265 13 C 3.305019 4.412878 2.977355 10.027308 4.294574 14 C 4.603496 5.899388 2.479626 10.055868 5.724197 15 C 5.738105 6.934025 3.173157 10.363715 6.781971 16 C 4.686603 6.418801 1.304025 8.895302 5.960046 17 C 5.988180 8.017820 2.306477 7.761530 7.304935 18 C 5.204252 7.341507 1.378436 6.864125 6.506905 19 C 8.225807 10.356437 6.488659 1.162745 9.065738 20 C 5.593262 7.834832 2.462648 5.394576 6.807552 21 C 6.496256 8.755457 3.732087 4.832573 7.665762 22 C 7.225807 9.476177 4.877393 3.510009 8.283353 23 C 7.165551 9.365990 5.090867 2.592473 8.126733 24 C 6.352538 8.506230 4.251774 3.512792 7.315568 25 C 5.516172 7.703028 2.870703 4.835625 6.616341 26 C 4.056761 4.393744 4.435148 11.367434 4.687866 27 C 4.439064 4.493822 5.194746 11.540780 4.816688 28 C 5.533344 5.086704 6.544340 12.856681 5.679789 29 C 6.226125 5.563317 7.216729 13.944064 6.361688 30 C 5.960563 5.478329 6.695684 13.811178 6.264184 31 C 4.944609 4.915342 5.369547 12.588734 5.478079 32 H 2.100172 2.150119 6.319050 9.605189 1.081645 33 H 3.233339 2.147390 6.160910 12.276167 3.145220 34 H 3.206430 4.975105 1.942023 8.178832 4.334188 35 H 5.083957 6.146760 3.322942 10.951593 6.147652 36 H 6.854846 8.906539 3.349887 7.715617 8.155464 37 H 6.854310 9.074375 4.072086 5.636170 8.050686 38 H 8.051678 10.284289 5.836275 3.489732 9.077126 39 H 6.624043 8.656685 4.892277 3.495334 7.464513 40 H 5.116119 7.191601 2.522961 5.650661 6.192812 41 H 4.220743 4.536677 4.938842 10.734969 4.603745 42 H 7.176454 6.293456 8.290117 14.946707 7.191891 43 H 6.756064 6.158088 7.454991 14.721693 7.036167 44 H 3.256069 3.965146 4.097918 10.996614 4.117076 45 H 2.505620 4.183675 2.765092 9.240734 3.738079 46 H 5.633503 6.950963 2.992172 9.638455 6.657042 47 H 6.632156 7.925055 3.468112 10.535737 7.739737 48 H 6.093910 6.953590 4.181082 11.328351 6.997181 11 12 13 14 15 11 C 0.000000 12 C 2.526472 0.000000 13 C 3.380756 1.554425 0.000000 14 C 4.800023 2.546265 1.566547 0.000000 15 C 5.893144 3.919599 2.562769 1.534370 0.000000 16 C 5.448404 2.969401 2.523624 1.504074 2.481473 17 C 7.207601 4.788109 4.820393 3.915443 4.674754 18 C 6.663407 4.388066 4.275896 3.671877 4.348131 19 C 10.363075 8.981993 8.942434 8.924289 9.262635 20 C 7.374393 5.370971 5.290824 4.935190 5.478731 21 C 8.360807 6.411619 6.534583 6.147692 6.770332 22 C 9.239608 7.494139 7.602999 7.346230 7.885118 23 C 9.243978 7.690534 7.641180 7.546572 7.933431 24 C 8.359407 6.847409 6.610456 6.601111 6.869958 25 C 7.383426 5.647186 5.353955 5.238784 5.560125 26 C 3.315881 2.517345 1.524932 2.537687 2.999547 27 C 3.720856 3.583577 2.533518 3.623669 3.667288 28 C 4.394303 4.725593 3.809222 4.771753 4.661041 29 C 4.718645 5.085630 4.353148 5.125934 5.099743 30 C 4.399895 4.398144 3.851319 4.424137 4.640639 31 C 3.705041 3.113842 2.564702 3.126793 3.618988 32 H 3.129434 4.454284 5.221569 6.625894 7.631920 33 H 1.081143 2.864369 3.580372 4.879150 5.915440 34 H 4.344659 2.648705 1.923960 2.492213 3.091458 35 H 4.927445 2.742112 2.169521 1.093772 2.155367 36 H 8.127256 5.746430 5.879679 4.951699 5.673899 37 H 8.601451 6.559747 6.823157 6.313101 7.049327 38 H 10.075702 8.354356 8.564317 8.277817 8.865037 39 H 8.610133 7.307154 6.953706 7.077680 7.211345 40 H 6.835439 5.160588 4.637752 4.613572 4.786261 41 H 3.990182 3.820516 2.723187 3.863751 3.820305 42 H 5.551935 6.133622 5.436981 6.177052 6.064165 43 H 5.056029 5.079272 4.700473 5.098558 5.353181 44 H 2.734017 1.091549 2.188628 2.822717 4.232421 45 H 3.304067 1.091520 2.178085 2.726722 4.173000 46 H 6.061628 4.221153 2.782392 2.168442 1.092262 47 H 6.849398 4.714382 3.515380 2.173113 1.093192 48 H 5.880338 4.242618 2.829507 2.174594 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741725 6.612764 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723022 3.030470 2.503266 3.718675 1.402652 22 C 5.979330 4.407756 3.774788 2.452798 2.424645 23 C 6.328261 5.208199 4.271682 1.429729 2.802110 24 C 5.543896 4.943385 3.764119 2.453886 2.424552 25 C 4.160124 3.762919 2.486297 3.720413 1.401997 26 C 3.865439 6.248540 5.762353 10.310575 6.773346 27 C 4.875123 7.242426 6.562526 10.548814 7.383013 28 C 6.130002 8.534826 7.915337 11.885278 8.763141 29 C 6.579084 8.991354 8.559667 12.932975 9.558440 30 C 5.873208 8.218341 7.969414 12.749316 9.103671 31 C 4.531134 6.856152 6.616180 11.506416 7.774178 32 H 6.739171 7.892348 7.007085 8.846424 7.095023 33 H 5.737091 7.636552 7.222898 11.284259 8.080397 34 H 2.451355 4.203050 3.188336 7.116457 3.797046 35 H 2.118917 4.261200 4.332077 9.806397 5.702897 36 H 3.492956 1.080457 2.214752 6.607018 2.939214 37 H 4.829274 2.743998 2.729617 4.584260 2.162369 38 H 6.867886 5.072462 4.649563 2.673110 3.408426 39 H 6.186127 5.882510 4.633886 2.675500 3.408149 40 H 3.779928 4.032024 2.685361 4.595204 2.151086 41 H 4.892651 7.141395 6.285169 9.786018 6.919136 42 H 7.643618 10.058207 9.636313 13.951323 10.629035 43 H 6.517493 8.776775 8.669519 13.641680 9.878475 44 H 3.393025 5.151607 5.020643 9.902059 6.142475 45 H 2.547961 3.918441 3.536927 8.147929 4.488109 46 H 2.767532 4.802902 4.192402 8.574592 5.087320 47 H 2.691517 4.483776 4.393686 9.426493 5.577440 48 H 3.436165 5.707966 5.404852 10.243143 6.527702 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.412070 1.402380 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789087 2.412436 1.386265 0.000000 26 C 8.044138 9.088157 9.048092 7.941155 6.728531 27 C 8.712962 9.623868 9.384600 8.164701 7.077388 28 C 10.096345 11.007815 10.744701 9.503061 8.439569 29 C 10.855173 11.866364 11.729819 10.542784 9.397933 30 C 10.334906 11.445750 11.471781 10.379140 9.145815 31 C 8.979967 10.114291 10.201085 9.160439 7.895898 32 H 7.857821 8.306979 8.049268 7.296997 6.789927 33 H 9.097154 10.058977 10.116379 9.211332 8.156473 34 H 5.123396 6.016266 5.864025 4.747829 3.558846 35 H 6.803964 8.074521 8.405410 7.547585 6.172021 36 H 2.933169 4.252971 5.274893 5.285329 4.288635 37 H 1.085255 2.133598 3.390317 3.873490 3.402686 38 H 2.148112 1.084726 2.157671 3.407996 3.873776 39 H 3.873284 3.408320 2.156939 1.084796 2.148748 40 H 3.395857 3.873266 3.396091 2.143980 1.084201 41 H 8.266597 9.062881 8.692431 7.420996 6.434963 42 H 11.932690 12.932987 12.767761 11.560206 10.437011 43 H 11.063199 12.226277 12.335507 11.288777 10.022782 44 H 7.105474 8.265439 8.581973 7.805118 6.567898 45 H 5.426110 6.531294 6.837113 6.119576 4.926571 46 H 6.445136 7.430931 7.308547 6.148927 4.919302 47 H 6.777113 7.930993 8.083337 7.115224 5.804411 48 H 7.833749 8.936015 8.936213 7.822008 6.540082 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383864 1.391340 0.000000 31 C 1.396588 2.381118 2.725072 2.396341 1.385496 32 H 5.663035 5.659416 6.498511 7.268944 7.272532 33 H 3.142667 3.632227 4.046910 4.067618 3.625138 34 H 3.196989 3.610478 4.996083 5.879205 5.637320 35 H 2.762483 4.040986 4.999068 5.054667 4.101404 36 H 7.302308 8.318363 9.605459 10.031016 9.213121 37 H 8.343137 9.152955 10.523072 11.167959 10.523323 38 H 10.065627 10.646713 12.032810 12.861904 12.395242 39 H 8.167315 8.206651 9.491327 10.623656 10.601524 40 H 5.910612 6.143454 7.482958 8.490278 8.330000 41 H 2.146721 1.082755 2.148989 3.406014 3.870063 42 H 3.912280 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165285 1.084501 44 H 2.732724 3.979104 4.917214 4.973635 4.041793 45 H 3.462083 4.492255 5.717554 6.138229 5.431558 46 H 3.323449 3.655313 4.737589 5.442762 5.225377 47 H 4.009561 4.729377 5.642821 5.963878 5.409961 48 H 2.667211 3.192921 3.930887 4.239348 3.851891 31 32 33 34 35 31 C 0.000000 32 H 6.520254 0.000000 33 H 3.129232 4.160564 0.000000 34 H 4.437009 4.964996 4.924251 0.000000 35 H 2.829782 7.123270 4.806252 3.493007 0.000000 36 H 7.853240 8.691295 8.563200 5.244612 5.204530 37 H 9.145410 8.307640 9.275826 5.650036 6.816009 38 H 11.047939 9.056151 10.900484 7.038821 8.943690 39 H 9.459515 7.360207 9.483523 5.034847 8.086703 40 H 7.139212 6.437933 7.566222 2.776189 5.629795 41 H 3.369204 5.305138 4.174037 3.167982 4.521604 42 H 3.390748 8.057335 4.834840 6.932914 6.062105 43 H 2.135871 8.064517 4.148581 6.558733 4.572888 44 H 2.799353 5.152819 2.701415 3.637386 2.573028 45 H 4.103254 4.585082 3.798325 2.551293 3.016184 46 H 4.248991 7.400545 6.235271 2.668234 3.062461 47 H 4.431176 8.584754 6.843706 3.903129 2.516865 48 H 3.068410 7.892912 5.739082 3.761179 2.475948 36 37 38 39 40 36 H 0.000000 37 H 2.315879 0.000000 38 H 4.714926 2.459008 0.000000 39 H 6.299233 4.958233 4.302895 0.000000 40 H 4.759213 4.298851 4.957967 2.474819 0.000000 41 H 8.218413 8.817502 10.107361 7.361278 5.456610 42 H 11.093881 12.251217 13.933787 11.599880 9.509131 43 H 9.722019 11.168215 13.144454 11.563558 9.248709 44 H 6.043347 7.113628 9.072681 8.321368 6.124721 45 H 4.824446 5.521561 7.348782 6.694238 4.615145 46 H 5.814173 6.882550 8.457431 6.374184 4.037325 47 H 5.374065 6.966490 8.862203 7.532148 5.144597 48 H 6.704037 8.114116 9.926246 8.087178 5.700977 41 42 43 44 45 41 H 0.000000 42 H 4.290881 0.000000 43 H 4.954080 2.524733 0.000000 44 H 4.463428 5.973413 4.521646 0.000000 45 H 4.568182 7.197289 6.080672 1.773291 0.000000 46 H 3.496233 6.398217 6.060268 4.768130 4.402138 47 H 4.898804 6.878382 5.989530 4.921039 4.819245 48 H 3.556977 5.136657 4.548863 4.420027 4.733860 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773905 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301948 0.0722039 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2741481193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000015 -0.000026 0.000033 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1100 307. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 5 cycles NFock= 5 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 -0.000000711 -0.000000920 -0.000000698 2 9 0.000000033 -0.000000136 -0.000000301 3 9 0.000001192 0.000001123 0.000000226 4 8 0.000000803 0.000000198 -0.000000341 5 7 -0.000001459 0.000000747 0.000000347 6 7 0.000000135 0.000000452 0.000000764 7 7 -0.000000237 0.000000984 0.000001632 8 7 -0.000000911 -0.000000007 -0.000001123 9 7 -0.000000658 -0.000000128 -0.000000366 10 6 -0.000000576 0.000000251 0.000000689 11 6 -0.000000863 -0.000000708 0.000001006 12 6 0.000000046 -0.000001211 -0.000000208 13 6 -0.000000645 0.000001672 0.000000029 14 6 0.000000183 -0.000000597 -0.000000355 15 6 0.000000797 -0.000000133 -0.000000317 16 6 0.000001400 -0.000000292 -0.000000225 17 6 -0.000000356 -0.000000428 -0.000001047 18 6 0.000000028 -0.000000901 0.000000084 19 6 0.000000466 -0.000000866 0.000000622 20 6 -0.000000113 -0.000000583 0.000000058 21 6 -0.000000467 -0.000000602 -0.000001047 22 6 0.000000194 -0.000000978 -0.000000495 23 6 -0.000000872 -0.000000096 -0.000000010 24 6 -0.000000232 -0.000000070 -0.000000255 25 6 0.000000038 -0.000000366 -0.000000214 26 6 0.000000638 -0.000000059 0.000000221 27 6 0.000000594 0.000000617 0.000000357 28 6 -0.000000059 0.000001198 0.000000909 29 6 0.000000870 0.000000675 -0.000000014 30 6 0.000000366 0.000000434 0.000000250 31 6 -0.000000018 0.000000845 0.000000126 32 1 -0.000000772 0.000000685 0.000001126 33 1 -0.000000612 0.000000604 0.000000542 34 1 0.000000023 -0.000000156 0.000000572 35 1 0.000000031 -0.000000287 -0.000000393 36 1 -0.000000130 -0.000001293 -0.000000667 37 1 -0.000000621 -0.000000924 -0.000000542 38 1 -0.000000533 -0.000000955 -0.000000351 39 1 0.000000131 0.000000030 0.000000137 40 1 0.000000052 0.000000047 -0.000000230 41 1 0.000000579 0.000000816 0.000000289 42 1 0.000000712 0.000000966 0.000000418 43 1 0.000000292 0.000000386 0.000000148 44 1 -0.000000448 -0.000000047 -0.000000002 45 1 -0.000000430 0.000000008 0.000000401 46 1 0.000000661 0.000000187 -0.000000544 47 1 0.000000640 -0.000000308 -0.000000792 48 1 0.000000819 0.000000126 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000852 RMS 0.000000201 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 50 DE= 1.62D-10 DEPred=-2.47D-11 R=-6.57D+00 Trust test=-6.57D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00150 0.00254 0.00303 0.00340 0.00638 Eigenvalues --- 0.00793 0.00969 0.01403 0.01548 0.01622 Eigenvalues --- 0.01797 0.01884 0.02008 0.02062 0.02068 Eigenvalues --- 0.02129 0.02141 0.02162 0.02177 0.02184 Eigenvalues --- 0.02193 0.02203 0.02211 0.02227 0.02232 Eigenvalues --- 0.02248 0.02252 0.02265 0.02267 0.02331 Eigenvalues --- 0.02390 0.02475 0.02537 0.03111 0.04392 Eigenvalues --- 0.04663 0.04887 0.05098 0.05319 0.05555 Eigenvalues --- 0.05598 0.05927 0.06409 0.06570 0.07164 Eigenvalues --- 0.07303 0.08299 0.08650 0.09608 0.12703 Eigenvalues --- 0.14650 0.15519 0.15775 0.15927 0.15981 Eigenvalues --- 0.15984 0.16000 0.16003 0.16008 0.16013 Eigenvalues --- 0.16054 0.16112 0.16135 0.16709 0.18505 Eigenvalues --- 0.19139 0.19307 0.20902 0.21488 0.21965 Eigenvalues --- 0.22142 0.22853 0.23051 0.23343 0.23629 Eigenvalues --- 0.23845 0.24024 0.24661 0.24890 0.24979 Eigenvalues --- 0.25037 0.25125 0.25176 0.25857 0.26624 Eigenvalues --- 0.27723 0.29123 0.29561 0.30224 0.30903 Eigenvalues --- 0.31696 0.33184 0.34323 0.34418 0.34543 Eigenvalues --- 0.34640 0.34663 0.34820 0.35043 0.35333 Eigenvalues --- 0.35417 0.35446 0.35462 0.35493 0.35511 Eigenvalues --- 0.35683 0.35881 0.36007 0.36304 0.36456 Eigenvalues --- 0.38413 0.39498 0.41088 0.41889 0.42417 Eigenvalues --- 0.42827 0.44383 0.45332 0.45417 0.46203 Eigenvalues --- 0.46501 0.46903 0.47198 0.47591 0.47813 Eigenvalues --- 0.48006 0.48758 0.49831 0.50511 0.52122 Eigenvalues --- 0.52566 0.53692 0.54224 0.55860 0.59144 Eigenvalues --- 0.63185 0.67401 1.26141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.03103751D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17099 0.82901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 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-0.00000 -0.00023 D98 -3.13423 0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D99 3.13837 -0.00000 -0.00000 0.00000 -0.00000 3.13837 D100 0.00437 0.00000 -0.00000 -0.00000 -0.00000 0.00437 D101 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D102 0.01139 -0.00000 -0.00000 0.00000 -0.00000 0.01139 D103 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D105 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D106 3.12640 0.00000 0.00000 -0.00000 0.00000 3.12641 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D110 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D111 0.00384 0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 -0.00000 -0.00000 0.00000 -0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D118 -3.14085 0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D120 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.421297D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962264 7.976435 6.689518 2 9 0 -2.018757 10.803925 2.789792 3 9 0 2.369886 9.382481 -0.061246 4 8 0 1.086269 8.435720 4.455814 5 7 0 1.114164 11.200264 5.100164 6 7 0 2.096281 10.928738 5.985936 7 7 0 2.723718 12.599096 4.592866 8 7 0 -0.483932 7.381206 6.490537 9 7 0 3.759271 4.203587 11.984447 10 6 0 3.034998 11.792236 5.640037 11 6 0 1.507116 12.193431 4.279040 12 6 0 -0.113062 10.439067 5.103830 13 6 0 -0.055383 9.197373 4.170503 14 6 0 -1.348511 8.336361 4.371878 15 6 0 -1.354768 7.108759 3.451419 16 6 0 -1.468046 7.891198 5.803582 17 6 0 -2.180932 7.281014 8.049378 18 6 0 -0.860360 7.035506 7.770724 19 6 0 2.978650 4.687983 11.271729 20 6 0 0.126795 6.442313 8.683738 21 6 0 -0.106253 6.378164 10.065405 22 6 0 0.822677 5.802340 10.916469 23 6 0 2.016660 5.281970 10.396580 24 6 0 2.264946 5.349453 9.019032 25 6 0 1.326735 5.924647 8.176035 26 6 0 0.058430 9.651185 2.719118 27 6 0 1.176145 9.303334 1.958983 28 6 0 1.283450 9.733283 0.644813 29 6 0 0.309808 10.510780 0.036317 30 6 0 -0.809806 10.865626 0.782224 31 6 0 -0.914507 10.434894 2.094896 32 1 0 3.977121 11.845107 6.168776 33 1 0 0.882220 12.584811 3.488344 34 1 0 0.932551 8.015380 5.323114 35 1 0 -2.212069 8.964418 4.134919 36 1 0 -2.731012 7.073089 8.955782 37 1 0 -1.014175 6.798662 10.485691 38 1 0 0.635767 5.759853 11.984126 39 1 0 3.189486 4.948661 8.617320 40 1 0 1.514717 5.971249 7.109272 41 1 0 1.956925 8.699794 2.404495 42 1 0 0.428932 10.828493 -0.993377 43 1 0 -1.603652 11.471443 0.359215 44 1 0 -0.937710 11.093545 4.815568 45 1 0 -0.268819 10.114822 6.134374 46 1 0 -0.466721 6.498857 3.631496 47 1 0 -2.242607 6.497908 3.634923 48 1 0 -1.359731 7.414551 2.402361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908438 0.000000 3 F 8.716742 5.423017 0.000000 4 O 4.646610 4.245612 4.790393 0.000000 5 N 5.434738 3.912813 5.614385 2.838780 0.000000 6 N 5.899152 5.211953 6.247733 3.094598 1.350137 7 N 7.622029 5.381894 5.668559 4.475905 2.191973 8 N 2.556564 5.269365 7.421269 2.778061 4.367178 9 N 9.351453 12.707940 13.185220 9.040807 10.165796 10 C 7.185325 5.885669 6.225265 4.057848 2.081225 11 C 6.600668 4.071900 5.242508 3.785335 1.347234 12 C 4.086185 3.019863 5.827471 2.423164 1.444133 13 C 4.035601 2.888289 4.880972 1.401745 2.498736 14 C 2.846963 3.006843 5.879917 2.438251 3.846701 15 C 3.717820 3.812202 5.601935 2.954369 5.055136 16 C 1.739205 4.227316 7.165881 2.938964 4.255881 17 C 1.715608 6.332492 9.534586 4.992158 5.908980 18 C 2.544082 6.352366 8.791048 4.091282 5.326898 19 C 8.191766 11.589740 12.281906 8.005206 9.163750 20 C 3.984060 7.639742 9.494777 4.771750 6.037797 21 C 4.701902 8.728092 10.849251 6.092877 7.028206 22 C 6.076149 9.956530 11.649956 6.981706 7.940525 23 C 6.766989 10.229361 11.238553 6.790027 7.993293 24 C 6.296935 9.322275 9.936185 5.633584 7.135391 25 C 4.981474 8.000706 8.994308 4.494814 6.110508 26 C 5.262457 2.376660 3.625666 2.355828 3.030446 27 C 6.423787 3.626213 2.347894 2.644806 3.670041 28 C 7.592830 4.080660 1.342357 4.030668 4.693703 29 C 7.835460 3.617979 2.350851 4.943756 5.173483 30 C 6.919293 2.344291 3.608545 4.795290 4.739014 31 C 5.598918 1.355888 4.067402 3.684255 3.705797 32 H 7.961963 6.960758 6.889187 4.786981 3.123184 33 H 6.801815 3.474939 5.006761 4.265277 2.137459 34 H 4.127730 4.785805 5.738138 0.975973 3.197839 35 H 2.839872 2.287034 6.227109 3.355820 4.122442 36 H 2.450605 7.241953 10.614105 6.056245 6.832623 37 H 4.426413 8.733738 11.373911 6.591755 7.273776 38 H 6.774359 10.817807 12.697306 8.002417 8.787255 39 H 7.122350 9.765757 9.779980 5.822476 7.467254 40 H 4.923446 7.382283 7.986498 3.646645 5.616008 41 H 6.563770 4.514628 2.591616 2.244034 3.772164 42 H 8.869121 4.506013 2.593670 5.987582 6.143207 43 H 7.357556 2.554524 4.508830 5.764843 5.471440 44 H 4.162557 2.314371 6.136061 3.360052 2.074264 45 H 3.483608 3.837106 6.773831 2.733717 2.039710 46 H 4.214555 4.653053 5.477040 2.615858 5.172950 47 H 3.469077 4.393876 6.577044 3.938323 5.960452 48 H 4.611240 3.474518 4.883866 3.352964 5.265920 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415552 6.412218 0.000000 9 N 9.163804 11.233539 7.634466 0.000000 10 C 1.321539 1.358118 5.706435 9.917847 0.000000 11 C 2.204554 1.320292 5.657959 11.326213 2.085113 12 C 2.428803 3.601962 3.378019 10.060768 3.468266 13 C 3.305008 4.412880 2.977360 10.027323 4.294567 14 C 4.603498 5.899389 2.479624 10.055867 5.724199 15 C 5.738096 6.934028 3.173140 10.363685 6.781965 16 C 4.686612 6.418802 1.304024 8.895302 5.960055 17 C 5.988174 8.017797 2.306476 7.761528 7.304928 18 C 5.204272 7.341521 1.378436 6.864125 6.506929 19 C 8.225886 10.356539 6.488661 1.162745 9.065844 20 C 5.593301 7.834872 2.462649 5.394576 6.807601 21 C 6.496226 8.755422 3.732079 4.832575 7.665736 22 C 7.225799 9.476170 4.877388 3.510010 8.283354 23 C 7.165620 9.366075 5.090867 2.592473 8.126825 24 C 6.352679 8.506394 4.251780 3.512791 7.315739 25 C 5.516309 7.703177 2.870712 4.835625 6.616498 26 C 4.056733 4.393732 4.435151 11.367448 4.687839 27 C 4.439024 4.493814 5.194748 11.540792 4.816651 28 C 5.533299 5.086686 6.544341 12.856692 5.679742 29 C 6.226085 5.563287 7.216731 13.944077 6.361640 30 C 5.960532 5.478294 6.695686 13.811192 6.264142 31 C 4.944584 4.915313 5.369550 12.588749 5.478046 32 H 2.100172 2.150119 6.319093 9.605327 1.081645 33 H 3.233340 2.147390 6.160928 12.276240 3.145220 34 H 3.206440 4.975138 1.942029 8.178843 4.334209 35 H 5.083964 6.146755 3.322943 10.951597 6.147654 36 H 6.854835 8.906507 3.349886 7.715609 8.155451 37 H 6.854214 9.074264 4.072072 5.636174 8.050586 38 H 8.051630 10.284235 5.836268 3.489733 9.077082 39 H 6.624243 8.656923 4.892288 3.495330 7.464757 40 H 5.116326 7.191824 2.522976 5.650662 6.193044 41 H 4.220702 4.536683 4.938845 10.734980 4.603713 42 H 7.176413 6.293424 8.290119 14.946720 7.191840 43 H 6.756036 6.158046 7.454993 14.721707 7.036126 44 H 3.256075 3.965140 4.097913 10.996634 4.117077 45 H 2.505631 4.183675 2.765100 9.240755 3.738087 46 H 5.633490 6.950975 2.992149 9.638416 6.657037 47 H 6.632153 7.925057 3.468095 10.535700 7.739735 48 H 6.093893 6.953587 4.181066 11.328320 6.997165 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380762 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893151 3.919598 2.562770 1.534369 0.000000 16 C 5.448398 2.969389 2.523620 1.504073 2.481474 17 C 7.207565 4.788072 4.820380 3.915443 4.674766 18 C 6.663407 4.388052 4.275892 3.671876 4.348126 19 C 10.363149 8.982016 8.942447 8.924288 9.262608 20 C 7.374416 5.370970 5.290826 4.935188 5.478717 21 C 8.360761 6.411568 6.534554 6.147682 6.770330 22 C 9.239587 7.494105 7.602979 7.346223 7.885110 23 C 9.244038 7.690551 7.641190 7.546570 7.933407 24 C 8.359538 6.847474 6.610495 6.601115 6.869920 25 C 7.383548 5.647252 5.353997 5.238790 5.560088 26 C 3.315881 2.517345 1.524932 2.537688 2.999553 27 C 3.720869 3.583575 2.533517 3.623670 3.667294 28 C 4.394310 4.725592 3.809221 4.771753 4.661048 29 C 4.718639 5.085632 4.353148 5.125935 5.099753 30 C 4.399877 4.398146 3.851318 4.424138 4.640650 31 C 3.705023 3.113843 2.564702 3.126795 3.619000 32 H 3.129434 4.454286 5.221560 6.625896 7.631911 33 H 1.081144 2.864367 3.580387 4.879151 5.915456 34 H 4.344690 2.648708 1.923963 2.492212 3.091444 35 H 4.927437 2.742117 2.169522 1.093772 2.155367 36 H 8.127210 5.746390 5.879665 4.951701 5.673916 37 H 8.601335 6.559648 6.823100 6.313082 7.049336 38 H 10.075640 8.354295 8.564282 8.277805 8.865035 39 H 8.610328 7.307256 6.953770 7.077691 7.211297 40 H 6.835629 5.160703 4.637829 4.613583 4.786205 41 H 3.990206 3.820514 2.723188 3.863753 3.820308 42 H 5.551929 6.133624 5.436981 6.177053 6.064175 43 H 5.056003 5.079275 4.700472 5.098558 5.353193 44 H 2.734005 1.091549 2.188624 2.822708 4.232417 45 H 3.304062 1.091520 2.178086 2.726729 4.173002 46 H 6.061644 4.221149 2.782394 2.168442 1.092262 47 H 6.849401 4.714381 3.515381 2.173113 1.093193 48 H 5.880343 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741725 6.612763 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723016 3.030477 2.503265 3.718676 1.402651 22 C 5.979327 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543898 4.943377 3.764118 2.453886 2.424552 25 C 4.160127 3.762911 2.486297 3.720413 1.401997 26 C 3.865437 6.248530 5.762350 10.310587 6.773347 27 C 4.875122 7.242420 6.562525 10.548825 7.383014 28 C 6.130001 8.534820 7.915336 11.885289 8.763142 29 C 6.579082 8.991347 8.559666 12.932987 9.558442 30 C 5.873205 8.218331 7.969411 12.749328 9.103672 31 C 4.531131 6.856140 6.616177 11.506429 7.774179 32 H 6.739185 7.892353 7.007120 8.846552 7.095085 33 H 5.737080 7.636504 7.222890 11.284324 8.080412 34 H 2.451354 4.203045 3.188335 7.116468 3.797048 35 H 2.118917 4.261198 4.332078 9.806401 5.702899 36 H 3.492957 1.080457 2.214749 6.607010 2.939209 37 H 4.829262 2.744013 2.729615 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882501 4.633886 2.675498 3.408149 40 H 3.779934 4.032009 2.685359 4.595206 2.151085 41 H 4.892652 7.141393 6.285170 9.786030 6.919139 42 H 7.643617 10.058201 9.636311 13.951334 10.629036 43 H 6.517490 8.776762 8.669515 13.641692 9.878475 44 H 3.393001 5.151556 5.020619 9.902076 6.142465 45 H 2.547955 3.918404 3.536912 8.147947 4.488105 46 H 2.767531 4.802913 4.192393 8.574555 5.087299 47 H 2.691521 4.483801 4.393685 9.426460 5.577427 48 H 3.436165 5.707977 5.404847 10.243115 6.527687 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789087 2.412436 1.386265 0.000000 26 C 8.044111 9.088138 9.048101 7.941192 6.728569 27 C 8.712935 9.623848 9.384609 8.164738 7.077425 28 C 10.096319 11.007795 10.744709 9.503097 8.439603 29 C 10.855147 11.866345 11.729828 10.542819 9.397967 30 C 10.334880 11.445732 11.471790 10.379174 9.145848 31 C 8.979941 10.114273 10.201095 9.160474 7.895933 32 H 7.857807 8.306993 8.049379 7.297193 6.790102 33 H 9.097102 10.058951 10.116430 9.211451 8.156582 34 H 5.123370 6.016248 5.864033 4.747868 3.558892 35 H 6.803957 8.074517 8.405413 7.547595 6.172031 36 H 2.933180 4.252975 5.274884 5.285311 4.288617 37 H 1.085256 2.133600 3.390318 3.873490 3.402685 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143981 1.084201 41 H 8.266572 9.062861 8.692440 7.421035 6.435003 42 H 11.932665 12.932968 12.767769 11.560240 10.437043 43 H 11.063174 12.226259 12.335515 11.288810 10.022814 44 H 7.105415 8.265398 8.581982 7.805171 6.567949 45 H 5.426052 6.531255 6.837125 6.119636 4.926636 46 H 6.445129 7.430916 7.308513 6.148876 4.919252 47 H 6.777126 7.930995 8.083308 7.115167 5.804354 48 H 7.833744 8.936003 8.936188 7.821972 6.540048 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.663001 5.659367 6.498449 7.268884 7.272482 33 H 3.142690 3.632276 4.046958 4.067647 3.625139 34 H 3.196989 3.610476 4.996081 5.879205 5.637321 35 H 2.762482 4.040985 4.999065 5.054665 4.101402 36 H 7.302297 8.318357 9.605454 10.031010 9.213111 37 H 8.343083 9.152903 10.523021 11.167908 10.523271 38 H 10.065592 10.646678 12.032774 12.861869 12.395208 39 H 8.167376 8.206715 9.491389 10.623715 10.601582 40 H 5.910681 6.143525 7.483022 8.490338 8.330058 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732728 3.979110 4.917221 4.973646 4.041803 45 H 3.462085 4.492251 5.717552 6.138232 5.431564 46 H 3.323460 3.655325 4.737604 5.442778 5.225393 47 H 4.009566 4.729382 5.642827 5.963886 5.409970 48 H 2.667216 3.192922 3.930891 4.239358 3.851906 31 32 33 34 35 31 C 0.000000 32 H 6.520217 0.000000 33 H 3.129228 4.160563 0.000000 34 H 4.437010 4.965014 4.924288 0.000000 35 H 2.829782 7.123273 4.806239 3.493009 0.000000 36 H 7.853227 8.691295 8.563141 5.244605 5.204531 37 H 9.145357 8.307551 9.275704 5.649986 6.815992 38 H 11.047906 9.056117 10.900417 7.038790 8.943682 39 H 9.459573 7.360483 9.483704 5.034910 8.086718 40 H 7.139273 6.438181 7.566397 2.776283 5.629810 41 H 3.369205 5.305091 4.174095 3.167980 4.521604 42 H 3.390748 8.057269 4.834868 6.932913 6.062102 43 H 2.135870 8.064469 4.148566 6.558733 4.572886 44 H 2.799360 5.152823 2.701396 3.637386 2.573025 45 H 4.103260 4.585093 3.798317 2.551292 3.016201 46 H 4.249005 7.400535 6.235300 2.668215 3.062461 47 H 4.431185 8.584752 6.843714 3.903118 2.516864 48 H 3.068425 7.892889 5.739102 3.761163 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315915 0.000000 38 H 4.714940 2.459011 0.000000 39 H 6.299210 4.958233 4.302894 0.000000 40 H 4.759187 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817452 10.107326 7.361345 5.456687 42 H 11.093875 12.251167 13.933752 11.599938 9.509188 43 H 9.722007 11.168164 13.144421 11.563613 9.248763 44 H 6.043291 7.113520 9.072613 8.321458 6.124817 45 H 4.824404 5.521452 7.348715 6.694334 4.615259 46 H 5.814188 6.882556 8.457425 6.374119 4.037251 47 H 5.374096 6.966528 8.862220 7.532070 5.144507 48 H 6.704053 8.114120 9.926240 8.087132 5.700928 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463432 5.973424 4.521655 0.000000 45 H 4.568176 7.197292 6.080679 1.773292 0.000000 46 H 3.496243 6.398233 6.060284 4.768125 4.402133 47 H 4.898808 6.878390 5.989539 4.921033 4.819249 48 H 3.556974 5.136667 4.548880 4.420030 4.733864 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301955 0.0722035 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2738488769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000025 0.000022 -0.000029 Rot= 1.000000 -0.000001 0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2953. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2794 366. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 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 -0.000000058 -0.000000856 -0.000000677 2 9 0.000000006 -0.000000060 -0.000000106 3 9 0.000000814 0.000001242 0.000000503 4 8 0.000000240 0.000000366 0.000000069 5 7 -0.000000618 0.000000040 0.000000786 6 7 -0.000000452 0.000000275 0.000000661 7 7 -0.000000483 0.000000548 0.000001324 8 7 -0.000000050 -0.000000227 -0.000000564 9 7 -0.000000458 -0.000000251 -0.000000133 10 6 -0.000000775 0.000000647 0.000000752 11 6 -0.000000400 0.000000456 0.000000656 12 6 -0.000000274 -0.000000031 0.000000197 13 6 0.000000103 0.000000013 0.000000053 14 6 0.000000198 -0.000000251 -0.000000255 15 6 0.000000633 -0.000000011 -0.000000482 16 6 0.000000121 -0.000000399 -0.000000398 17 6 -0.000000386 -0.000000831 -0.000000662 18 6 -0.000000118 -0.000000602 -0.000000396 19 6 0.000000035 -0.000000538 0.000000171 20 6 -0.000000158 -0.000000534 -0.000000291 21 6 -0.000000457 -0.000000762 -0.000000373 22 6 -0.000000539 -0.000000697 -0.000000301 23 6 -0.000000349 -0.000000371 -0.000000207 24 6 0.000000006 -0.000000135 -0.000000256 25 6 0.000000091 -0.000000240 -0.000000299 26 6 0.000000315 0.000000387 0.000000117 27 6 0.000000497 0.000000684 0.000000290 28 6 0.000000670 0.000000921 0.000000325 29 6 0.000000589 0.000000815 0.000000292 30 6 0.000000367 0.000000486 0.000000191 31 6 0.000000214 0.000000323 -0.000000004 32 1 -0.000000858 0.000000602 0.000001137 33 1 -0.000000540 0.000000445 0.000000624 34 1 0.000000116 0.000000110 0.000000048 35 1 0.000000163 -0.000000317 -0.000000401 36 1 -0.000000346 -0.000001170 -0.000000743 37 1 -0.000000589 -0.000001035 -0.000000511 38 1 -0.000000635 -0.000000951 -0.000000326 39 1 0.000000175 0.000000072 -0.000000016 40 1 0.000000201 -0.000000005 -0.000000191 41 1 0.000000524 0.000000773 0.000000338 42 1 0.000000724 0.000000993 0.000000359 43 1 0.000000339 0.000000389 0.000000097 44 1 -0.000000448 -0.000000143 0.000000173 45 1 -0.000000432 -0.000000191 0.000000168 46 1 0.000000740 0.000000125 -0.000000460 47 1 0.000000757 -0.000000229 -0.000000790 48 1 0.000000783 0.000000124 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001324 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000049 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 51 DE= -1.09D-10 DEPred=-1.42D-10 R= 7.68D-01 Trust test= 7.68D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00112 0.00225 0.00301 0.00345 0.00700 Eigenvalues --- 0.00813 0.00968 0.01377 0.01595 0.01666 Eigenvalues --- 0.01796 0.01881 0.02011 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02204 0.02209 0.02227 0.02233 Eigenvalues --- 0.02249 0.02253 0.02263 0.02270 0.02349 Eigenvalues --- 0.02394 0.02467 0.02528 0.03116 0.04482 Eigenvalues --- 0.04691 0.04840 0.05098 0.05335 0.05541 Eigenvalues --- 0.05612 0.05927 0.06456 0.06568 0.07277 Eigenvalues --- 0.07451 0.08296 0.08653 0.09664 0.12690 Eigenvalues --- 0.14588 0.15474 0.15899 0.15933 0.15980 Eigenvalues --- 0.15990 0.16001 0.16003 0.16008 0.16012 Eigenvalues --- 0.16063 0.16124 0.16143 0.16674 0.18474 Eigenvalues --- 0.19074 0.19888 0.20957 0.21727 0.21819 Eigenvalues --- 0.22108 0.22688 0.22975 0.23474 0.23640 Eigenvalues --- 0.23938 0.24608 0.24863 0.24898 0.24948 Eigenvalues --- 0.25074 0.25108 0.25288 0.25888 0.26886 Eigenvalues --- 0.27731 0.29094 0.29753 0.30308 0.31107 Eigenvalues --- 0.31964 0.33192 0.34054 0.34437 0.34533 Eigenvalues --- 0.34637 0.34719 0.34809 0.34947 0.35332 Eigenvalues --- 0.35417 0.35446 0.35462 0.35495 0.35502 Eigenvalues --- 0.35682 0.35887 0.36022 0.36208 0.36471 Eigenvalues --- 0.38657 0.39346 0.41395 0.42045 0.42425 Eigenvalues --- 0.42989 0.44419 0.45380 0.45891 0.46212 Eigenvalues --- 0.46629 0.46881 0.46927 0.47578 0.47780 Eigenvalues --- 0.48011 0.49205 0.49865 0.50337 0.52579 Eigenvalues --- 0.53439 0.53953 0.54358 0.55919 0.59230 Eigenvalues --- 0.63629 0.68343 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.86128463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97472 0.02528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 -0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 -0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 -0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 -0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93743 R19 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 0.00000 -0.00000 0.00000 0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05084 0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 -0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 -0.00000 0.00000 0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 -0.00000 0.00000 0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 0.00000 -0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10655 0.00000 -0.00000 0.00000 0.00000 2.10655 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 0.00000 -0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 -0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 -0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 -0.00000 -0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 -0.00000 0.00000 0.00000 1.91229 A20 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 -0.00000 -0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 0.00000 -0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 -0.00000 0.00000 0.00000 1.91402 A26 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A27 1.94549 -0.00000 -0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 -0.00000 -0.00000 0.00000 0.00000 1.88417 A30 1.91124 -0.00000 -0.00000 0.00000 0.00000 1.91124 A31 1.90311 0.00000 -0.00000 0.00000 -0.00000 1.90311 A32 1.88959 -0.00000 -0.00000 0.00000 0.00000 1.88959 A33 1.92253 -0.00000 -0.00000 0.00000 0.00000 1.92253 A34 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A35 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 -0.00000 -0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A39 1.98143 0.00000 -0.00000 0.00000 0.00000 1.98143 A40 2.13964 -0.00000 -0.00000 0.00000 0.00000 2.13964 A41 2.16183 0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 -0.00000 -0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 -0.00000 0.00000 0.00000 0.00000 2.24730 A45 1.98959 -0.00000 0.00000 -0.00000 -0.00000 1.98959 A46 2.08835 0.00000 -0.00000 0.00000 0.00000 2.08835 A47 2.20513 -0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 0.00000 -0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 0.00000 -0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 0.00000 -0.00000 0.00000 0.00000 2.09144 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.342831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962262 7.976442 6.689521 2 9 0 -2.018754 10.803928 2.789794 3 9 0 2.369886 9.382475 -0.061245 4 8 0 1.086271 8.435719 4.455816 5 7 0 1.114166 11.200270 5.100156 6 7 0 2.096293 10.928746 5.985916 7 7 0 2.723706 12.599113 4.592845 8 7 0 -0.483931 7.381207 6.490540 9 7 0 3.759261 4.203570 11.984449 10 6 0 3.035001 11.792252 5.640010 11 6 0 1.507104 12.193442 4.279030 12 6 0 -0.113057 10.439068 5.103833 13 6 0 -0.055381 9.197374 4.170505 14 6 0 -1.348508 8.336362 4.371881 15 6 0 -1.354765 7.108759 3.451424 16 6 0 -1.468044 7.891201 5.803586 17 6 0 -2.180931 7.281018 8.049382 18 6 0 -0.860360 7.035507 7.770728 19 6 0 2.978643 4.687970 11.271731 20 6 0 0.126794 6.442311 8.683741 21 6 0 -0.106261 6.378149 10.065407 22 6 0 0.822667 5.802322 10.916470 23 6 0 2.016656 5.281960 10.396583 24 6 0 2.264947 5.349457 9.019036 25 6 0 1.326738 5.924654 8.176040 26 6 0 0.058432 9.651185 2.719120 27 6 0 1.176146 9.303332 1.958985 28 6 0 1.283451 9.733280 0.644814 29 6 0 0.309810 10.510778 0.036318 30 6 0 -0.809803 10.865625 0.782226 31 6 0 -0.914504 10.434895 2.094898 32 1 0 3.977130 11.845126 6.168739 33 1 0 0.882197 12.584820 3.488342 34 1 0 0.932553 8.015378 5.323114 35 1 0 -2.212066 8.964419 4.134921 36 1 0 -2.731012 7.073095 8.955785 37 1 0 -1.014186 6.798639 10.485692 38 1 0 0.635752 5.759824 11.984126 39 1 0 3.189491 4.948671 8.617325 40 1 0 1.514724 5.971265 7.109278 41 1 0 1.956926 8.699792 2.404497 42 1 0 0.428933 10.828489 -0.993376 43 1 0 -1.603649 11.471442 0.359216 44 1 0 -0.937710 11.093542 4.815578 45 1 0 -0.268804 10.114822 6.134378 46 1 0 -0.466718 6.498857 3.631502 47 1 0 -2.242604 6.497908 3.634928 48 1 0 -1.359727 7.414550 2.402366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908437 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646611 4.245612 4.790391 0.000000 5 N 5.434741 3.912806 5.614381 2.838784 0.000000 6 N 5.899164 5.211947 6.247717 3.094598 1.350137 7 N 7.622032 5.381879 5.668554 4.475915 2.191973 8 N 2.556564 5.269367 7.421269 2.778063 4.367187 9 N 9.351454 12.707945 13.185225 9.040812 10.165817 10 C 7.185335 5.885658 6.225248 4.057853 2.081224 11 C 6.600665 4.071885 5.242511 3.785345 1.347234 12 C 4.086183 3.019865 5.827472 2.423163 1.444133 13 C 4.035601 2.888290 4.880972 1.401745 2.498736 14 C 2.846963 3.006844 5.879916 2.438251 3.846702 15 C 3.717821 3.812205 5.601933 2.954367 5.055136 16 C 1.739205 4.227316 7.165881 2.938965 4.255885 17 C 1.715608 6.332492 9.534586 4.992160 5.908987 18 C 2.544082 6.352368 8.791049 4.091285 5.326908 19 C 8.191767 11.589745 12.281910 8.005211 9.163769 20 C 3.984060 7.639745 9.494778 4.771753 6.037811 21 C 4.701902 8.728098 10.849256 6.092884 7.028229 22 C 6.076148 9.956536 11.649962 6.981714 7.940550 23 C 6.766990 10.229365 11.238557 6.790031 7.993311 24 C 6.296936 9.322275 9.936184 5.633585 7.135400 25 C 4.981475 8.000705 8.994307 4.494813 6.110514 26 C 5.262456 2.376660 3.625666 2.355827 3.030441 27 C 6.423786 3.626213 2.347894 2.644805 3.670037 28 C 7.592829 4.080660 1.342357 4.030667 4.693697 29 C 7.835459 3.617979 2.350851 4.943755 5.173475 30 C 6.919292 2.344291 3.608545 4.795290 4.739005 31 C 5.598917 1.355888 4.067402 3.684255 3.705789 32 H 7.961977 6.960747 6.889164 4.786985 3.123183 33 H 6.801806 3.474920 5.006776 4.265289 2.137459 34 H 4.127731 4.785806 5.738136 0.975973 3.197848 35 H 2.839872 2.287035 6.227108 3.355820 4.122442 36 H 2.450605 7.241952 10.614105 6.056247 6.832631 37 H 4.426413 8.733748 11.373919 6.591765 7.273805 38 H 6.774358 10.817815 12.697314 8.002427 8.787284 39 H 7.122351 9.765755 9.779977 5.822474 7.467258 40 H 4.923447 7.382279 7.986492 3.646638 5.616005 41 H 6.563770 4.514629 2.591617 2.244032 3.772163 42 H 8.869120 4.506013 2.593669 5.987581 6.143199 43 H 7.357555 2.554524 4.508830 5.764843 5.471431 44 H 4.162545 2.314375 6.136069 3.360052 2.074264 45 H 3.483614 3.837114 6.773829 2.733713 2.039710 46 H 4.214556 4.653055 5.477039 2.615857 5.172951 47 H 3.469079 4.393878 6.577042 3.938322 5.960453 48 H 4.611241 3.474521 4.883863 3.352962 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415568 6.412232 0.000000 9 N 9.163834 11.233580 7.634467 0.000000 10 C 1.321539 1.358118 5.706452 9.917890 0.000000 11 C 2.204555 1.320292 5.657968 11.326242 2.085112 12 C 2.428804 3.601962 3.378019 10.060773 3.468266 13 C 3.305007 4.412882 2.977361 10.027327 4.294566 14 C 4.603501 5.899390 2.479623 10.055867 5.724201 15 C 5.738097 6.934029 3.173138 10.363682 6.781966 16 C 4.686622 6.418808 1.304024 8.895303 5.960065 17 C 5.988194 8.017808 2.306477 7.761529 7.304947 18 C 5.204293 7.341538 1.378436 6.864126 6.506951 19 C 8.225915 10.356578 6.488662 1.162745 9.065885 20 C 5.593326 7.834896 2.462649 5.394576 6.807631 21 C 6.496262 8.755457 3.732081 4.832575 7.665779 22 C 7.225837 9.476210 4.877390 3.510010 8.283400 23 C 7.165648 9.366110 5.090868 2.592474 8.126863 24 C 6.352695 8.506418 4.251780 3.512792 7.315764 25 C 5.516321 7.703195 2.870711 4.835626 6.616518 26 C 4.056723 4.393724 4.435152 11.367452 4.687828 27 C 4.439011 4.493811 5.194749 11.540797 4.816639 28 C 5.533283 5.086677 6.544341 12.856697 5.679725 29 C 6.226069 5.563271 7.216732 13.944082 6.361620 30 C 5.960518 5.478274 6.695687 13.811196 6.264123 31 C 4.944574 4.915298 5.369551 12.588754 5.478031 32 H 2.100172 2.150119 6.319113 9.605380 1.081645 33 H 3.233340 2.147391 6.160933 12.276265 3.145220 34 H 3.206448 4.975153 1.942031 8.178847 4.334222 35 H 5.083967 6.146751 3.322943 10.951599 6.147654 36 H 6.854856 8.906519 3.349887 7.715610 8.155472 37 H 6.854258 9.074304 4.072075 5.636174 8.050635 38 H 8.051674 10.284282 5.836270 3.489733 9.077135 39 H 6.624250 8.656943 4.892287 3.495331 7.464775 40 H 5.116325 7.191831 2.522974 5.650662 6.193050 41 H 4.220690 4.536687 4.938846 10.734985 4.603705 42 H 7.176396 6.293406 8.290119 14.946725 7.191818 43 H 6.756023 6.158024 7.454993 14.721712 7.036105 44 H 3.256076 3.965139 4.097907 10.996634 4.117077 45 H 2.505633 4.183676 2.765101 9.240754 3.738087 46 H 5.633490 6.950979 2.992146 9.638411 6.657039 47 H 6.632156 7.925058 3.468093 10.535695 7.739738 48 H 6.093889 6.953583 4.181065 11.328317 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380763 1.554423 0.000000 14 C 4.800022 2.546265 1.566548 0.000000 15 C 5.893151 3.919598 2.562769 1.534369 0.000000 16 C 5.448399 2.969389 2.523620 1.504073 2.481474 17 C 7.207570 4.788072 4.820380 3.915442 4.674766 18 C 6.663417 4.388053 4.275893 3.671875 4.348124 19 C 10.363176 8.982021 8.942451 8.924289 9.262605 20 C 7.374432 5.370972 5.290828 4.935188 5.478714 21 C 8.360786 6.411577 6.534560 6.147683 6.770326 22 C 9.239615 7.494114 7.602985 7.346224 7.885106 23 C 9.244062 7.690555 7.641193 7.546571 7.933404 24 C 8.359553 6.847471 6.610494 6.601114 6.869917 25 C 7.383558 5.647247 5.353995 5.238789 5.560086 26 C 3.315877 2.517345 1.524932 2.537688 2.999554 27 C 3.720871 3.583575 2.533517 3.623669 3.667293 28 C 4.394308 4.725593 3.809221 4.771753 4.661047 29 C 4.718631 5.085633 4.353148 5.125935 5.099754 30 C 4.399863 4.398147 3.851319 4.424139 4.640652 31 C 3.705011 3.113844 2.564702 3.126796 3.619002 32 H 3.129434 4.454285 5.221558 6.625900 7.631912 33 H 1.081144 2.864367 3.580390 4.879148 5.915455 34 H 4.344702 2.648708 1.923963 2.492211 3.091441 35 H 4.927432 2.742119 2.169522 1.093772 2.155367 36 H 8.127215 5.746390 5.879666 4.951700 5.673915 37 H 8.601364 6.559662 6.823109 6.313085 7.049333 38 H 10.075673 8.354308 8.564291 8.277808 8.865031 39 H 8.610339 7.307250 6.953767 7.077689 7.211295 40 H 6.835631 5.160692 4.637822 4.613580 4.786205 41 H 3.990214 3.820514 2.723187 3.863751 3.820306 42 H 5.551920 6.133625 5.436981 6.177053 6.064175 43 H 5.055987 5.079276 4.700473 5.098559 5.353195 44 H 2.734004 1.091549 2.188625 2.822705 4.232415 45 H 3.304062 1.091520 2.178086 2.726734 4.173005 46 H 6.061647 4.221149 2.782394 2.168442 1.092262 47 H 6.849400 4.714381 3.515381 2.173113 1.093193 48 H 5.880340 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612764 5.701395 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723018 3.030476 2.503265 3.718677 1.402651 22 C 5.979328 4.407759 3.774788 2.452799 2.424645 23 C 6.328261 5.208198 4.271681 1.429730 2.802109 24 C 5.543898 4.943379 3.764118 2.453887 2.424552 25 C 4.160127 3.762913 2.486297 3.720414 1.401997 26 C 3.865437 6.248530 5.762351 10.310592 6.773349 27 C 4.875122 7.242421 6.562526 10.548830 7.383016 28 C 6.130001 8.534821 7.915337 11.885293 8.763144 29 C 6.579082 8.991347 8.559666 12.932991 9.558443 30 C 5.873205 8.218331 7.969412 12.749333 9.103674 31 C 4.531132 6.856140 6.616178 11.506433 7.774181 32 H 6.739197 7.892377 7.007147 8.846603 7.095120 33 H 5.737077 7.636502 7.222895 11.284347 8.080423 34 H 2.451355 4.203047 3.188338 7.116472 3.797052 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607011 2.939210 37 H 4.829265 2.744010 2.729615 4.584263 2.162367 38 H 6.867881 5.072469 4.649563 2.673110 3.408425 39 H 6.186133 5.882503 4.633887 2.675499 3.408149 40 H 3.779933 4.032012 2.685359 4.595206 2.151086 41 H 4.892652 7.141394 6.285171 9.786034 6.919141 42 H 7.643617 10.058201 9.636312 13.951338 10.629038 43 H 6.517490 8.776762 8.669515 13.641696 9.878477 44 H 3.392993 5.151546 5.020611 9.902075 6.142459 45 H 2.547958 3.918407 3.536914 8.147946 4.488105 46 H 2.767531 4.802912 4.192391 8.574551 5.087296 47 H 2.691521 4.483800 4.393683 9.426455 5.577423 48 H 3.436165 5.707977 5.404845 10.243112 6.527685 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044117 9.088144 9.048105 7.941191 6.728567 27 C 8.712941 9.623854 9.384612 8.164738 7.077423 28 C 10.096325 11.007801 10.744712 9.503096 8.439602 29 C 10.855153 11.866351 11.729831 10.542818 9.397965 30 C 10.334886 11.445738 11.471794 10.379174 9.145846 31 C 8.979947 10.114279 10.201098 9.160474 7.895931 32 H 7.857858 8.307049 8.049426 7.297224 6.790127 33 H 9.097120 10.058972 10.116449 9.211463 8.156589 34 H 5.123377 6.016255 5.864038 4.747868 3.558890 35 H 6.803959 8.074520 8.405415 7.547594 6.172030 36 H 2.933177 4.252974 5.274885 5.285314 4.288620 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143981 1.084201 41 H 8.266577 9.062867 8.692444 7.421034 6.435001 42 H 11.932671 12.932974 12.767772 11.560239 10.437042 43 H 11.063179 12.226264 12.335519 11.288809 10.022812 44 H 7.105416 8.265399 8.581980 7.805164 6.567940 45 H 5.426060 6.531261 6.837124 6.119628 4.926626 46 H 6.445125 7.430911 7.308509 6.148873 4.919250 47 H 6.777120 7.930989 8.083304 7.115165 5.804354 48 H 7.833741 8.936000 8.936185 7.821969 6.540046 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662989 5.659351 6.498427 7.268859 7.272460 33 H 3.142691 3.632286 4.046967 4.067647 3.625130 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762481 4.040983 4.999064 5.054664 4.101402 36 H 7.302297 8.318357 9.605454 10.031009 9.213111 37 H 8.343091 9.152911 10.523029 11.167916 10.523280 38 H 10.065601 10.646686 12.032783 12.861878 12.395217 39 H 8.167374 8.206712 9.491386 10.623713 10.601579 40 H 5.910676 6.143519 7.483017 8.490333 8.330053 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917229 4.973655 4.041811 45 H 3.462085 4.492250 5.717551 6.138234 5.431568 46 H 3.323461 3.655325 4.737604 5.442779 5.225395 47 H 4.009567 4.729381 5.642825 5.963885 5.409971 48 H 2.667216 3.192920 3.930889 4.239358 3.851907 31 32 33 34 35 31 C 0.000000 32 H 6.520201 0.000000 33 H 3.129217 4.160563 0.000000 34 H 4.437010 4.965027 4.924299 0.000000 35 H 2.829781 7.123274 4.806229 3.493009 0.000000 36 H 7.853227 8.691322 8.563138 5.244607 5.204531 37 H 9.145366 8.307608 9.275725 5.649996 6.815996 38 H 11.047914 9.056181 10.900442 7.038799 8.943685 39 H 9.459571 7.360505 9.483715 5.034907 8.086717 40 H 7.139268 6.438190 7.566398 2.776275 5.629808 41 H 3.369205 5.305080 4.174112 3.167978 4.521603 42 H 3.390748 8.057242 4.834868 6.932912 6.062101 43 H 2.135870 8.064446 4.148550 6.558733 4.572886 44 H 2.799366 5.152823 2.701394 3.637385 2.573021 45 H 4.103264 4.585094 3.798316 2.551288 3.016210 46 H 4.249007 7.400537 6.235304 2.668211 3.062461 47 H 4.431186 8.584755 6.843710 3.903115 2.516863 48 H 3.068427 7.892884 5.739100 3.761159 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315909 0.000000 38 H 4.714937 2.459011 0.000000 39 H 6.299214 4.958233 4.302894 0.000000 40 H 4.759191 4.298850 4.957967 2.474823 0.000000 41 H 8.218411 8.817460 10.107334 7.361342 5.456681 42 H 11.093874 12.251175 13.933760 11.599936 9.509183 43 H 9.722006 11.168172 13.144429 11.563611 9.248758 44 H 6.043281 7.113525 9.072618 8.321449 6.124803 45 H 4.824408 5.521467 7.348726 6.694321 4.615243 46 H 5.814187 6.882551 8.457419 6.374117 4.037251 47 H 5.374096 6.966521 8.862212 7.532069 5.144509 48 H 6.704053 8.114118 9.926237 8.087129 5.700927 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973434 4.521663 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496241 6.398234 6.060286 4.768123 4.402132 47 H 4.898806 6.878389 5.989540 4.921029 4.819254 48 H 3.556970 5.136667 4.548882 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301956 0.0722033 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2734480892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000014 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 968. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1100 307. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000126 -0.000000845 -0.000000716 2 9 0.000000066 -0.000000075 -0.000000044 3 9 0.000000845 0.000001246 0.000000492 4 8 0.000000261 0.000000292 0.000000097 5 7 -0.000000549 0.000000253 0.000000364 6 7 -0.000000495 0.000000356 0.000000767 7 7 -0.000000753 0.000000489 0.000000996 8 7 0.000000014 -0.000000330 -0.000000312 9 7 -0.000000308 -0.000000329 -0.000000019 10 6 -0.000000521 0.000000490 0.000001085 11 6 -0.000000633 0.000000515 0.000000800 12 6 -0.000000318 -0.000000189 0.000000088 13 6 0.000000037 0.000000277 0.000000031 14 6 0.000000265 -0.000000158 -0.000000342 15 6 0.000000646 -0.000000064 -0.000000516 16 6 0.000000022 -0.000000402 -0.000000435 17 6 -0.000000176 -0.000000867 -0.000000708 18 6 -0.000000099 -0.000000648 -0.000000332 19 6 -0.000000398 -0.000000292 -0.000000187 20 6 -0.000000154 -0.000000535 -0.000000374 21 6 -0.000000373 -0.000000792 -0.000000444 22 6 -0.000000286 -0.000000786 -0.000000367 23 6 -0.000000314 -0.000000381 -0.000000201 24 6 -0.000000090 -0.000000169 -0.000000045 25 6 0.000000030 -0.000000244 -0.000000139 26 6 0.000000244 0.000000328 0.000000112 27 6 0.000000496 0.000000705 0.000000256 28 6 0.000000576 0.000000943 0.000000379 29 6 0.000000623 0.000000800 0.000000284 30 6 0.000000402 0.000000474 0.000000126 31 6 0.000000200 0.000000266 0.000000087 32 1 -0.000000736 0.000000621 0.000001199 33 1 -0.000000420 0.000000389 0.000000788 34 1 0.000000122 0.000000104 0.000000137 35 1 0.000000153 -0.000000285 -0.000000406 36 1 -0.000000327 -0.000001143 -0.000000768 37 1 -0.000000577 -0.000000995 -0.000000506 38 1 -0.000000624 -0.000000912 -0.000000394 39 1 0.000000105 0.000000089 -0.000000007 40 1 0.000000193 -0.000000022 -0.000000181 41 1 0.000000516 0.000000803 0.000000317 42 1 0.000000716 0.000000997 0.000000380 43 1 0.000000340 0.000000387 0.000000101 44 1 -0.000000385 -0.000000141 0.000000128 45 1 -0.000000441 -0.000000235 0.000000130 46 1 0.000000728 0.000000125 -0.000000463 47 1 0.000000723 -0.000000246 -0.000000778 48 1 0.000000780 0.000000134 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001246 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000047 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= -7.73D-12 DEPred=-3.34D-12 R= 2.31D+00 Trust test= 2.31D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00160 0.00240 0.00297 0.00344 0.00643 Eigenvalues --- 0.00796 0.00967 0.01393 0.01571 0.01631 Eigenvalues --- 0.01797 0.01880 0.02006 0.02063 0.02069 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02185 Eigenvalues --- 0.02193 0.02203 0.02209 0.02227 0.02232 Eigenvalues --- 0.02249 0.02253 0.02265 0.02271 0.02363 Eigenvalues --- 0.02409 0.02464 0.02529 0.03111 0.04424 Eigenvalues --- 0.04667 0.04796 0.05112 0.05342 0.05554 Eigenvalues --- 0.05607 0.05933 0.06398 0.06560 0.07190 Eigenvalues --- 0.07276 0.08296 0.08702 0.09635 0.12719 Eigenvalues --- 0.14810 0.15522 0.15842 0.15927 0.15981 Eigenvalues --- 0.15983 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16056 0.16116 0.16139 0.16692 0.18474 Eigenvalues --- 0.19134 0.19606 0.20956 0.21792 0.22059 Eigenvalues --- 0.22122 0.22928 0.23068 0.23456 0.23635 Eigenvalues --- 0.23876 0.24221 0.24672 0.24896 0.24945 Eigenvalues --- 0.25042 0.25109 0.25152 0.25859 0.26639 Eigenvalues --- 0.27786 0.29179 0.29576 0.30293 0.31137 Eigenvalues --- 0.31811 0.33181 0.34111 0.34442 0.34535 Eigenvalues --- 0.34634 0.34694 0.34806 0.34988 0.35333 Eigenvalues --- 0.35417 0.35453 0.35463 0.35493 0.35505 Eigenvalues --- 0.35680 0.35888 0.36019 0.36223 0.36400 Eigenvalues --- 0.38508 0.39423 0.41273 0.41941 0.42415 Eigenvalues --- 0.42900 0.44372 0.45375 0.45917 0.46293 Eigenvalues --- 0.46568 0.46887 0.47179 0.47585 0.47755 Eigenvalues --- 0.48005 0.49002 0.49808 0.50364 0.52453 Eigenvalues --- 0.52783 0.53729 0.54232 0.55917 0.59173 Eigenvalues --- 0.63306 0.67649 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.50553142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60426109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10655 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.363388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962246 7.976464 6.689524 2 9 0 -2.018760 10.803909 2.789787 3 9 0 2.369904 9.382501 -0.061236 4 8 0 1.086283 8.435734 4.455822 5 7 0 1.114142 11.200288 5.100160 6 7 0 2.096275 10.928772 5.985917 7 7 0 2.723660 12.599159 4.592859 8 7 0 -0.483924 7.381192 6.490533 9 7 0 3.759239 4.203518 11.984442 10 6 0 3.034969 11.792295 5.640017 11 6 0 1.507063 12.193474 4.279043 12 6 0 -0.113071 10.439068 5.103833 13 6 0 -0.055375 9.197376 4.170506 14 6 0 -1.348495 8.336349 4.371875 15 6 0 -1.354730 7.108743 3.451423 16 6 0 -1.468035 7.891194 5.803581 17 6 0 -2.180917 7.281042 8.049387 18 6 0 -0.860351 7.035510 7.770726 19 6 0 2.978626 4.687928 11.271725 20 6 0 0.126798 6.442305 8.683739 21 6 0 -0.106214 6.378234 10.065415 22 6 0 0.822707 5.802395 10.916478 23 6 0 2.016645 5.281932 10.396578 24 6 0 2.264896 5.349340 9.019020 25 6 0 1.326694 5.924549 8.176024 26 6 0 0.058438 9.651187 2.719121 27 6 0 1.176159 9.303346 1.958990 28 6 0 1.283463 9.733294 0.644819 29 6 0 0.309815 10.510780 0.036319 30 6 0 -0.809804 10.865617 0.782222 31 6 0 -0.914504 10.434887 2.094895 32 1 0 3.977098 11.845179 6.168746 33 1 0 0.882150 12.584849 3.488359 34 1 0 0.932564 8.015384 5.323116 35 1 0 -2.212059 8.964395 4.134905 36 1 0 -2.730993 7.073130 8.955795 37 1 0 -1.014099 6.798808 10.485706 38 1 0 0.635827 5.759968 11.984143 39 1 0 3.189401 4.948475 8.617300 40 1 0 1.514646 5.971094 7.109253 41 1 0 1.956944 8.699815 2.404505 42 1 0 0.428939 10.828492 -0.993375 43 1 0 -1.603655 11.471425 0.359210 44 1 0 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6.332478 9.534585 4.992155 5.908962 18 C 2.544082 6.352361 8.791049 4.091283 5.326905 19 C 8.191763 11.589752 12.281920 8.005220 9.163806 20 C 3.984059 7.639743 9.494781 4.771755 6.037821 21 C 4.701903 8.728069 10.849233 6.092855 7.028174 22 C 6.076149 9.956515 11.649944 6.981692 7.940512 23 C 6.766987 10.229369 11.238565 6.790038 7.993340 24 C 6.296931 9.322305 9.936220 5.633625 7.135495 25 C 4.981470 8.000735 8.994341 4.494858 6.110608 26 C 5.262446 2.376660 3.625666 2.355828 3.030441 27 C 6.423781 3.626213 2.347894 2.644806 3.670039 28 C 7.592823 4.080660 1.342358 4.030669 4.693699 29 C 7.835450 3.617979 2.350851 4.943757 5.173476 30 C 6.919279 2.344291 3.608545 4.795291 4.739004 31 C 5.598902 1.355889 4.067402 3.684255 3.705787 32 H 7.961951 6.960741 6.889160 4.786986 3.123184 33 H 6.801768 3.474914 5.006803 4.265303 2.137459 34 H 4.127727 4.785806 5.738136 0.975972 3.197857 35 H 2.839870 2.287033 6.227102 3.355820 4.122444 36 H 2.450607 7.241937 10.614104 6.056240 6.832600 37 H 4.426415 8.733691 11.373871 6.591710 7.273688 38 H 6.774361 10.817779 12.697280 8.002390 8.787211 39 H 7.122345 9.765805 9.780038 5.822540 7.467405 40 H 4.923438 7.382333 7.986556 3.646730 5.616166 41 H 6.563768 4.514629 2.591616 2.244035 3.772166 42 H 8.869111 4.506013 2.593669 5.987583 6.143200 43 H 7.357540 2.554524 4.508830 5.764843 5.471429 44 H 4.162506 2.314373 6.136071 3.360051 2.074263 45 H 3.483578 3.837113 6.773830 2.733711 2.039711 46 H 4.214574 4.653063 5.477047 2.615855 5.172953 47 H 3.469113 4.393881 6.577040 3.938321 5.960454 48 H 4.611261 3.474533 4.883857 3.352955 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263717 0.000000 8 N 4.415585 6.412250 0.000000 9 N 9.163885 11.233642 7.634466 0.000000 10 C 1.321539 1.358118 5.706472 9.917954 0.000000 11 C 2.204554 1.320292 5.657983 11.326291 2.085113 12 C 2.428804 3.601962 3.378028 10.060797 3.468267 13 C 3.305004 4.412885 2.977366 10.027337 4.294566 14 C 4.603502 5.899393 2.479621 10.055865 5.724203 15 C 5.738094 6.934033 3.173124 10.363658 6.781966 16 C 4.686623 6.418808 1.304024 8.895301 5.960066 17 C 5.988172 8.017782 2.306477 7.761524 7.304925 18 C 5.204293 7.341537 1.378436 6.864124 6.506953 19 C 8.225961 10.356632 6.488661 1.162745 9.065943 20 C 5.593341 7.834912 2.462649 5.394574 6.807649 21 C 6.496203 8.755397 3.732073 4.832575 7.665718 22 C 7.225797 9.476169 4.877384 3.510010 8.283359 23 C 7.165687 9.366154 5.090867 2.592474 8.126910 24 C 6.352811 8.506542 4.251785 3.512791 7.315896 25 C 5.516437 7.703312 2.870719 4.835625 6.616644 26 C 4.056718 4.393728 4.435154 11.367462 4.687826 27 C 4.439005 4.493819 5.194751 11.540807 4.816638 28 C 5.533278 5.086686 6.544343 12.856708 5.679724 29 C 6.226064 5.563276 7.216732 13.944093 6.361618 30 C 5.960514 5.478275 6.695687 13.811207 6.264119 31 C 4.944569 4.915296 5.369552 12.588763 5.478028 32 H 2.100172 2.150119 6.319134 9.605455 1.081645 33 H 3.233340 2.147390 6.160946 12.276309 3.145220 34 H 3.206456 4.975168 1.942036 8.178855 4.334234 35 H 5.083971 6.146752 3.322945 10.951601 6.147657 36 H 6.854828 8.906484 3.349886 7.715600 8.155442 37 H 6.854133 9.074171 4.072059 5.636176 8.050501 38 H 8.051593 10.284194 5.836262 3.489734 9.077046 39 H 6.624428 8.657136 4.892297 3.495328 7.464980 40 H 5.116517 7.192023 2.522989 5.650663 6.193255 41 H 4.220685 4.536699 4.938849 10.734996 4.603706 42 H 7.176391 6.293411 8.290119 14.946736 7.191816 43 H 6.756018 6.158021 7.454993 14.721722 7.036101 44 H 3.256077 3.965136 4.097913 10.996657 4.117077 45 H 2.505637 4.183675 2.765112 9.240777 3.738089 46 H 5.633487 6.950988 2.992127 9.638379 6.657041 47 H 6.632156 7.925061 3.468079 10.535666 7.739739 48 H 6.093883 6.953586 4.181052 11.328291 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554422 0.000000 14 C 4.800025 2.546264 1.566549 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448397 2.969383 2.523619 1.504073 2.481474 17 C 7.207542 4.788047 4.820371 3.915443 4.674777 18 C 6.663414 4.388046 4.275890 3.671873 4.348120 19 C 10.363219 8.982042 8.942460 8.924286 9.262582 20 C 7.374443 5.370975 5.290829 4.935186 5.478703 21 C 8.360728 6.411530 6.534531 6.147672 6.770326 22 C 9.239577 7.494081 7.602964 7.346215 7.885101 23 C 9.244096 7.690572 7.641201 7.546568 7.933384 24 C 8.359657 6.847536 6.610531 6.601119 6.869884 25 C 7.383658 5.647315 5.354035 5.238795 5.560054 26 C 3.315885 2.517345 1.524932 2.537688 2.999556 27 C 3.720884 3.583576 2.533517 3.623669 3.667294 28 C 4.394322 4.725594 3.809221 4.771751 4.661048 29 C 4.718640 5.085634 4.353148 5.125933 5.099756 30 C 4.399867 4.398148 3.851318 4.424137 4.640655 31 C 3.705012 3.113844 2.564702 3.126795 3.619006 32 H 3.129434 4.454287 5.221558 6.625902 7.631910 33 H 1.081144 2.864367 3.580399 4.879152 5.915466 34 H 4.344717 2.648713 1.923964 2.492210 3.091431 35 H 4.927433 2.742122 2.169523 1.093772 2.155367 36 H 8.127180 5.746362 5.879656 4.951702 5.673930 37 H 8.601241 6.559566 6.823052 6.313065 7.049342 38 H 10.075594 8.354249 8.564254 8.277795 8.865033 39 H 8.610502 7.307351 6.953827 7.077699 7.211252 40 H 6.835799 5.160810 4.637898 4.613594 4.786155 41 H 3.990230 3.820515 2.723188 3.863752 3.820305 42 H 5.551930 6.133627 5.436981 6.177051 6.064177 43 H 5.055987 5.079276 4.700472 5.098557 5.353199 44 H 2.734000 1.091549 2.188624 2.822703 4.232416 45 H 3.304060 1.091520 2.178085 2.726735 4.173003 46 H 6.061658 4.221148 2.782396 2.168442 1.092262 47 H 6.849405 4.714380 3.515381 2.173112 1.093193 48 H 5.880347 4.242620 2.829503 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612759 5.701393 0.000000 20 C 3.596955 2.536026 1.469676 4.231835 0.000000 21 C 4.723011 3.030482 2.503264 3.718677 1.402651 22 C 5.979323 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208193 4.271679 1.429730 2.802108 24 C 5.543901 4.943370 3.764117 2.453886 2.424551 25 C 4.160131 3.762904 2.486296 3.720413 1.401997 26 C 3.865435 6.248523 5.762348 10.310600 6.773350 27 C 4.875122 7.242417 6.562525 10.548839 7.383019 28 C 6.130000 8.534817 7.915335 11.885303 8.763146 29 C 6.579080 8.991341 8.559664 12.933001 9.558444 30 C 5.873202 8.218321 7.969407 12.749341 9.103673 31 C 4.531128 6.856129 6.616173 11.506442 7.774180 32 H 6.739200 7.892357 7.007151 8.846671 7.095142 33 H 5.737074 7.636473 7.222889 11.284385 8.080431 34 H 2.451356 4.203043 3.188337 7.116479 3.797054 35 H 2.118917 4.261198 4.332078 9.806404 5.702900 36 H 3.492957 1.080457 2.214748 6.607001 2.939205 37 H 4.829251 2.744024 2.729613 4.584265 2.162366 38 H 6.867875 5.072476 4.649563 2.673110 3.408425 39 H 6.186139 5.882492 4.633886 2.675497 3.408149 40 H 3.779940 4.031997 2.685356 4.595207 2.151085 41 H 4.892654 7.141393 6.285172 9.786045 6.919145 42 H 7.643614 10.058195 9.636309 13.951348 10.629038 43 H 6.517485 8.776750 8.669510 13.641704 9.878476 44 H 3.392984 5.151516 5.020601 9.902094 6.142460 45 H 2.547953 3.918377 3.536905 8.147967 4.488108 46 H 2.767529 4.802921 4.192382 8.574520 5.087278 47 H 2.691523 4.483821 4.393682 9.426428 5.577413 48 H 3.436165 5.707987 5.404841 10.243088 6.527674 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788500 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044090 9.088123 9.048112 7.941226 6.728603 27 C 8.712915 9.623834 9.384620 8.164774 7.077461 28 C 10.096300 11.007782 10.744719 9.503132 8.439637 29 C 10.855127 11.866331 11.729838 10.542852 9.397998 30 C 10.334859 11.445717 11.471800 10.379206 9.145878 31 C 8.979919 10.114258 10.201104 9.160506 7.895964 32 H 7.857796 8.307008 8.049482 7.297371 6.790263 33 H 9.097065 10.058935 10.116480 9.211557 8.156679 34 H 5.123351 6.016235 5.864044 4.747905 3.558934 35 H 6.803951 8.074514 8.405416 7.547603 6.172040 36 H 2.933189 4.252979 5.274876 5.285296 4.288602 37 H 1.085256 2.133602 3.390319 3.873491 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143983 1.084202 41 H 8.266554 9.062849 8.692452 7.421073 6.435041 42 H 11.932645 12.932954 12.767779 11.560272 10.437074 43 H 11.063152 12.226243 12.335524 11.288840 10.022841 44 H 7.105369 8.265367 8.581994 7.805223 6.568000 45 H 5.426008 6.531226 6.837141 6.119694 4.926697 46 H 6.445121 7.430901 7.308481 6.148829 4.919206 47 H 6.777136 7.930995 8.083280 7.115116 5.804304 48 H 7.833738 8.935992 8.936164 7.821938 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381118 2.725071 2.396341 1.385496 32 H 5.662986 5.659348 6.498422 7.268854 7.272455 33 H 3.142706 3.632310 4.046992 4.067667 3.625141 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762479 4.040980 4.999059 5.054658 4.101396 36 H 7.302289 8.318353 9.605450 10.031003 9.213101 37 H 8.343037 9.152860 10.522978 11.167864 10.523225 38 H 10.065565 10.646651 12.032748 12.861842 12.395181 39 H 8.167432 8.206774 9.491446 10.623770 10.601634 40 H 5.910743 6.143589 7.483081 8.490392 8.330110 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979117 4.917231 4.973657 4.041812 45 H 3.462085 4.492250 5.717552 6.138235 5.431568 46 H 3.323469 3.655332 4.737613 5.442789 5.225404 47 H 4.009567 4.729380 5.642824 5.963884 5.409970 48 H 2.667217 3.192915 3.930886 4.239359 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520196 0.000000 33 H 3.129224 4.160564 0.000000 34 H 4.437011 4.965038 4.924315 0.000000 35 H 2.829777 7.123278 4.806229 3.493010 0.000000 36 H 7.853216 8.691294 8.563102 5.244603 5.204532 37 H 9.145311 8.307470 9.275608 5.649946 6.815977 38 H 11.047878 9.056088 10.900367 7.038766 8.943675 39 H 9.459625 7.360734 9.483862 5.034967 8.086732 40 H 7.139328 6.438408 7.566550 2.776369 5.629824 41 H 3.369205 5.305077 4.174136 3.167979 4.521601 42 H 3.390749 8.057237 4.834888 6.932913 6.062094 43 H 2.135870 8.064440 4.148555 6.558733 4.572880 44 H 2.799367 5.152824 2.701388 3.637388 2.573023 45 H 4.103264 4.585097 3.798313 2.551292 3.016216 46 H 4.249016 7.400537 6.235321 2.668198 3.062461 47 H 4.431187 8.584756 6.843717 3.903108 2.516861 48 H 3.068434 7.892879 5.739113 3.761146 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315946 0.000000 38 H 4.714950 2.459014 0.000000 39 H 6.299191 4.958234 4.302894 0.000000 40 H 4.759165 4.298848 4.957968 2.474825 0.000000 41 H 8.218410 8.817411 10.107300 7.361408 5.456757 42 H 11.093868 12.251123 13.933725 11.599992 9.509240 43 H 9.721994 11.168117 13.144393 11.563663 9.248811 44 H 6.043248 7.113429 9.072560 8.321541 6.124906 45 H 4.824375 5.521362 7.348664 6.694422 4.615363 46 H 5.814198 6.882558 8.457416 6.374061 4.037183 47 H 5.374121 6.966560 8.862233 7.532000 5.144427 48 H 6.704067 8.114122 9.926234 8.087090 5.700884 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973436 4.521664 0.000000 45 H 4.568173 7.197295 6.080685 1.773292 0.000000 46 H 3.496248 6.398244 6.060296 4.768123 4.402128 47 H 4.898805 6.878387 5.989540 4.921028 4.819253 48 H 3.556962 5.136667 4.548890 4.420034 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2729675015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000028 0.000019 -0.000027 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3492. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3280 3020. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3492. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000000850 -0.000000581 2 9 0.000000039 -0.000000065 -0.000000102 3 9 0.000000800 0.000001251 0.000000520 4 8 0.000000355 0.000000410 -0.000000292 5 7 -0.000000427 0.000000304 0.000000711 6 7 -0.000000635 0.000000083 0.000000836 7 7 -0.000000758 0.000000714 0.000001164 8 7 0.000000117 -0.000000244 -0.000000439 9 7 -0.000000314 -0.000000315 0.000000001 10 6 -0.000000810 0.000000558 0.000000702 11 6 -0.000000204 0.000000377 0.000000583 12 6 -0.000000316 0.000000133 0.000000252 13 6 0.000000085 -0.000000163 -0.000000003 14 6 0.000000227 -0.000000204 -0.000000408 15 6 0.000000552 -0.000000018 -0.000000511 16 6 -0.000000105 -0.000000425 -0.000000449 17 6 -0.000000269 -0.000000890 -0.000000791 18 6 -0.000000164 -0.000000656 -0.000000102 19 6 -0.000000337 -0.000000335 -0.000000157 20 6 -0.000000127 -0.000000478 -0.000000564 21 6 -0.000000445 -0.000000867 -0.000000325 22 6 -0.000000570 -0.000000676 -0.000000288 23 6 -0.000000123 -0.000000481 -0.000000198 24 6 0.000000047 -0.000000187 -0.000000077 25 6 -0.000000006 -0.000000080 -0.000000205 26 6 0.000000316 0.000000387 0.000000126 27 6 0.000000456 0.000000713 0.000000320 28 6 0.000000703 0.000000928 0.000000266 29 6 0.000000617 0.000000781 0.000000341 30 6 0.000000320 0.000000512 0.000000214 31 6 0.000000205 0.000000296 0.000000007 32 1 -0.000000847 0.000000591 0.000001158 33 1 -0.000000476 0.000000384 0.000000748 34 1 0.000000015 0.000000055 0.000000339 35 1 0.000000207 -0.000000261 -0.000000341 36 1 -0.000000413 -0.000001084 -0.000000820 37 1 -0.000000556 -0.000001098 -0.000000471 38 1 -0.000000656 -0.000000935 -0.000000365 39 1 0.000000136 0.000000108 -0.000000052 40 1 0.000000264 -0.000000058 -0.000000168 41 1 0.000000514 0.000000757 0.000000349 42 1 0.000000720 0.000001002 0.000000356 43 1 0.000000361 0.000000387 0.000000074 44 1 -0.000000404 -0.000000165 0.000000210 45 1 -0.000000444 -0.000000227 0.000000145 46 1 0.000000777 0.000000117 -0.000000441 47 1 0.000000769 -0.000000224 -0.000000798 48 1 0.000000762 0.000000139 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001251 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000060 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 53 DE= -1.36D-11 DEPred=-2.36D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00197 0.00248 0.00299 0.00339 0.00694 Eigenvalues --- 0.00813 0.00970 0.01379 0.01595 0.01656 Eigenvalues --- 0.01796 0.01882 0.02014 0.02062 0.02068 Eigenvalues --- 0.02129 0.02141 0.02165 0.02175 0.02183 Eigenvalues --- 0.02194 0.02204 0.02209 0.02227 0.02233 Eigenvalues --- 0.02250 0.02254 0.02263 0.02273 0.02343 Eigenvalues --- 0.02391 0.02470 0.02531 0.03112 0.04396 Eigenvalues --- 0.04670 0.04827 0.05137 0.05346 0.05552 Eigenvalues --- 0.05611 0.05941 0.06457 0.06591 0.07279 Eigenvalues --- 0.07367 0.08294 0.08667 0.09634 0.12729 Eigenvalues --- 0.14576 0.15515 0.15858 0.15922 0.15968 Eigenvalues --- 0.15992 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16047 0.16108 0.16144 0.16705 0.18529 Eigenvalues --- 0.19087 0.19906 0.20976 0.21452 0.21930 Eigenvalues --- 0.22151 0.22806 0.22983 0.23466 0.23645 Eigenvalues --- 0.23918 0.24492 0.24731 0.24907 0.24943 Eigenvalues --- 0.25028 0.25121 0.25146 0.25869 0.26793 Eigenvalues --- 0.27669 0.29138 0.29657 0.30419 0.30905 Eigenvalues --- 0.31848 0.33169 0.34042 0.34440 0.34536 Eigenvalues --- 0.34619 0.34700 0.34805 0.34992 0.35334 Eigenvalues --- 0.35417 0.35454 0.35464 0.35494 0.35503 Eigenvalues --- 0.35681 0.35887 0.36028 0.36211 0.36410 Eigenvalues --- 0.38498 0.39406 0.41241 0.41878 0.42407 Eigenvalues --- 0.42918 0.44385 0.45378 0.45546 0.46336 Eigenvalues --- 0.46659 0.46890 0.47115 0.47570 0.47784 Eigenvalues --- 0.48015 0.49018 0.49803 0.50487 0.52538 Eigenvalues --- 0.53115 0.53781 0.54238 0.55814 0.59020 Eigenvalues --- 0.63229 0.67147 1.26166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.54845961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41879 0.58121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 -0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 0.00000 -0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 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-0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D99 3.13837 0.00000 0.00000 -0.00000 0.00000 3.13837 D100 0.00437 0.00000 0.00000 0.00000 0.00000 0.00437 D101 -3.12671 0.00000 0.00000 0.00000 0.00000 -3.12671 D102 0.01139 0.00000 0.00000 0.00000 0.00000 0.01139 D103 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D105 -0.01281 -0.00000 -0.00000 -0.00000 -0.00000 -0.01281 D106 3.12641 -0.00000 -0.00000 -0.00000 -0.00000 3.12641 D107 -3.13851 -0.00000 -0.00000 0.00000 -0.00000 -3.13851 D108 0.00070 -0.00000 -0.00000 0.00000 -0.00000 0.00070 D109 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00385 -0.00000 -0.00000 -0.00000 -0.00000 0.00385 D112 -3.13796 -0.00000 -0.00000 0.00000 -0.00000 -3.13796 D113 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D115 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D116 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 0.00000 -0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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 0.000033 0.000004 NO Predicted change in Energy=-2.440864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962254 7.976453 6.689523 2 9 0 -2.018756 10.803919 2.789791 3 9 0 2.369895 9.382487 -0.061241 4 8 0 1.086277 8.435724 4.455818 5 7 0 1.114155 11.200277 5.100157 6 7 0 2.096287 10.928756 5.985914 7 7 0 2.723684 12.599135 4.592850 8 7 0 -0.483928 7.381200 6.490537 9 7 0 3.759251 4.203547 11.984446 10 6 0 3.034988 11.792270 5.640010 11 6 0 1.507084 12.193457 4.279036 12 6 0 -0.113063 10.439066 5.103833 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348503 8.336356 4.371878 15 6 0 -1.354751 7.108752 3.451424 16 6 0 -1.468040 7.891198 5.803584 17 6 0 -2.180925 7.281030 8.049385 18 6 0 -0.860356 7.035509 7.770728 19 6 0 2.978635 4.687951 11.271729 20 6 0 0.126796 6.442309 8.683741 21 6 0 -0.106242 6.378185 10.065411 22 6 0 0.822684 5.802352 10.916474 23 6 0 2.016651 5.281948 10.396581 24 6 0 2.264925 5.349408 9.019030 25 6 0 1.326720 5.924610 8.176034 26 6 0 0.058435 9.651185 2.719120 27 6 0 1.176152 9.303338 1.958987 28 6 0 1.283458 9.733287 0.644816 29 6 0 0.309813 10.510780 0.036319 30 6 0 -0.809803 10.865622 0.782225 31 6 0 -0.914503 10.434891 2.094897 32 1 0 3.977118 11.845149 6.168737 33 1 0 0.882172 12.584835 3.488352 34 1 0 0.932558 8.015380 5.323115 35 1 0 -2.212063 8.964409 4.134915 36 1 0 -2.731004 7.073113 8.955790 37 1 0 -1.014150 6.798709 10.485699 38 1 0 0.635783 5.759884 11.984133 39 1 0 3.189453 4.948589 8.617315 40 1 0 1.514692 5.971194 7.109268 41 1 0 1.956934 8.699801 2.404500 42 1 0 0.428937 10.828492 -0.993375 43 1 0 -1.603650 11.471435 0.359214 44 1 0 -0.937719 11.093536 4.815577 45 1 0 -0.268808 10.114820 6.134378 46 1 0 -0.466702 6.498853 3.631505 47 1 0 -2.242588 6.497897 3.634925 48 1 0 -1.359711 7.414541 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908428 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434725 3.912803 5.614381 2.838786 0.000000 6 N 5.899153 5.211945 6.247711 3.094596 1.350138 7 N 7.622016 5.381874 5.668558 4.475921 2.191973 8 N 2.556564 5.269367 7.421271 2.778065 4.367194 9 N 9.351453 12.707949 13.185231 9.040816 10.165835 10 C 7.185322 5.885654 6.225244 4.057855 2.081225 11 C 6.600648 4.071881 5.242519 3.785352 1.347234 12 C 4.086168 3.019864 5.827472 2.423163 1.444133 13 C 4.035595 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846702 15 C 3.717830 3.812207 5.601935 2.954366 5.055136 16 C 1.739205 4.227313 7.165882 2.938965 4.255884 17 C 1.715608 6.332485 9.534586 4.992158 5.908975 18 C 2.544082 6.352364 8.791050 4.091284 5.326907 19 C 8.191765 11.589747 12.281915 8.005215 9.163786 20 C 3.984060 7.639743 9.494780 4.771754 6.037815 21 C 4.701903 8.728085 10.849247 6.092873 7.028206 22 C 6.076149 9.956527 11.649955 6.981705 7.940535 23 C 6.766989 10.229366 11.238561 6.790034 7.993324 24 C 6.296934 9.322287 9.936200 5.633601 7.135440 25 C 4.981473 8.000717 8.994322 4.494832 6.110554 26 C 5.262451 2.376660 3.625666 2.355828 3.030441 27 C 6.423784 3.626213 2.347894 2.644806 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835455 3.617979 2.350851 4.943756 5.173474 30 C 6.919286 2.344291 3.608545 4.795290 4.739003 31 C 5.598910 1.355888 4.067402 3.684256 3.705788 32 H 7.961966 6.960743 6.889158 4.786986 3.123184 33 H 6.801786 3.474915 5.006792 4.265299 2.137459 34 H 4.127729 4.785806 5.738137 0.975973 3.197852 35 H 2.839871 2.287034 6.227106 3.355820 4.122442 36 H 2.450606 7.241944 10.614105 6.056244 6.832616 37 H 4.426414 8.733724 11.373900 6.591742 7.273757 38 H 6.774359 10.817800 12.697300 8.002411 8.787254 39 H 7.122349 9.765775 9.780003 5.822501 7.467320 40 H 4.923444 7.382301 7.986519 3.646676 5.616072 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869116 4.506013 2.593669 5.987582 6.143198 43 H 7.357548 2.554524 4.508830 5.764843 5.471429 44 H 4.162525 2.314374 6.136070 3.360052 2.074263 45 H 3.483597 3.837113 6.773829 2.733712 2.039710 46 H 4.214565 4.653057 5.477043 2.615856 5.172952 47 H 3.469095 4.393879 6.577043 3.938321 5.960454 48 H 4.611249 3.474525 4.883863 3.352960 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415576 6.412241 0.000000 9 N 9.163858 11.233610 7.634467 0.000000 10 C 1.321539 1.358118 5.706462 9.917921 0.000000 11 C 2.204555 1.320292 5.657976 11.326265 2.085112 12 C 2.428804 3.601962 3.378023 10.060783 3.468266 13 C 3.305005 4.412884 2.977363 10.027331 4.294566 14 C 4.603502 5.899391 2.479622 10.055866 5.724202 15 C 5.738096 6.934032 3.173133 10.363673 6.781966 16 C 4.686623 6.418809 1.304024 8.895303 5.960066 17 C 5.988185 8.017796 2.306477 7.761527 7.304938 18 C 5.204294 7.341538 1.378436 6.864125 6.506953 19 C 8.225936 10.356604 6.488661 1.162745 9.065913 20 C 5.593333 7.834904 2.462649 5.394575 6.807640 21 C 6.496240 8.755434 3.732078 4.832575 7.665756 22 C 7.225822 9.476195 4.877388 3.510010 8.283386 23 C 7.165666 9.366131 5.090868 2.592474 8.126886 24 C 6.352745 8.506472 4.251782 3.512791 7.315822 25 C 5.516370 7.703246 2.870714 4.835625 6.616572 26 C 4.056719 4.393726 4.435153 11.367457 4.687826 27 C 4.439006 4.493814 5.194750 11.540802 4.816636 28 C 5.533278 5.086680 6.544343 12.856702 5.679721 29 C 6.226064 5.563270 7.216732 13.944087 6.361615 30 C 5.960514 5.478272 6.695687 13.811201 6.264118 31 C 4.944570 4.915295 5.369551 12.588758 5.478028 32 H 2.100172 2.150119 6.319124 9.605416 1.081645 33 H 3.233340 2.147391 6.160939 12.276286 3.145220 34 H 3.206451 4.975161 1.942033 8.178851 4.334228 35 H 5.083969 6.146750 3.322944 10.951600 6.147654 36 H 6.854844 8.906503 3.349886 7.715606 8.155459 37 H 6.854208 9.074249 4.072069 5.636175 8.050582 38 H 8.051642 10.284247 5.836267 3.489733 9.077101 39 H 6.624325 8.657027 4.892291 3.495330 7.464863 40 H 5.116405 7.191914 2.522980 5.650662 6.193137 41 H 4.220685 4.536693 4.938848 10.734990 4.603704 42 H 7.176390 6.293405 8.290120 14.946730 7.191813 43 H 6.756018 6.158019 7.454993 14.721716 7.036100 44 H 3.256077 3.965137 4.097908 10.996643 4.117077 45 H 2.505636 4.183675 2.765104 9.240763 3.738089 46 H 5.633489 6.950984 2.992139 9.638399 6.657041 47 H 6.632156 7.925060 3.468087 10.535683 7.739739 48 H 6.093887 6.953586 4.181060 11.328307 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893155 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523619 1.504073 2.481474 17 C 7.207557 4.788060 4.820376 3.915443 4.674771 18 C 6.663416 4.388049 4.275891 3.671875 4.348124 19 C 10.363196 8.982030 8.942455 8.924288 9.262596 20 C 7.374437 5.370972 5.290828 4.935188 5.478711 21 C 8.360762 6.411557 6.534548 6.147679 6.770327 22 C 9.239600 7.494100 7.602977 7.346220 7.885105 23 C 9.244078 7.690561 7.641196 7.546570 7.933397 24 C 8.359598 6.847497 6.610510 6.601116 6.869905 25 C 7.383601 5.647274 5.354011 5.238791 5.560074 26 C 3.315881 2.517345 1.524932 2.537688 2.999555 27 C 3.720878 3.583575 2.533517 3.623670 3.667294 28 C 4.394315 4.725593 3.809221 4.771753 4.661048 29 C 4.718634 5.085633 4.353148 5.125934 5.099755 30 C 4.399864 4.398147 3.851319 4.424138 4.640654 31 C 3.705010 3.113844 2.564702 3.126796 3.619004 32 H 3.129434 4.454286 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580396 4.879150 5.915461 34 H 4.344711 2.648710 1.923963 2.492211 3.091438 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127198 5.746376 5.879661 4.951701 5.673923 37 H 8.601313 6.559622 6.823086 6.313077 7.049338 38 H 10.075641 8.354283 8.564275 8.277803 8.865032 39 H 8.610409 7.307292 6.953791 7.077693 7.211278 40 H 6.835703 5.160740 4.637853 4.613586 4.786185 41 H 3.990223 3.820514 2.723188 3.863752 3.820307 42 H 5.551923 6.133625 5.436981 6.177052 6.064177 43 H 5.055985 5.079276 4.700473 5.098558 5.353197 44 H 2.734002 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061653 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714381 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723015 3.030479 2.503265 3.718677 1.402651 22 C 5.979326 4.407761 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543900 4.943375 3.764118 2.453886 2.424551 25 C 4.160129 3.762909 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310595 6.773349 27 C 4.875123 7.242419 6.562526 10.548834 7.383018 28 C 6.130001 8.534819 7.915337 11.885298 8.763145 29 C 6.579081 8.991344 8.559666 12.932995 9.558444 30 C 5.873204 8.218326 7.969410 12.749336 9.103673 31 C 4.531130 6.856135 6.616176 11.506437 7.774180 32 H 6.739200 7.892370 7.007151 8.846636 7.095132 33 H 5.737075 7.636486 7.222892 11.284364 8.080426 34 H 2.451355 4.203045 3.188337 7.116475 3.797053 35 H 2.118916 4.261198 4.332078 9.806403 5.702900 36 H 3.492957 1.080457 2.214749 6.607007 2.939208 37 H 4.829259 2.744016 2.729614 4.584263 2.162367 38 H 6.867879 5.072472 4.649563 2.673110 3.408425 39 H 6.186136 5.882498 4.633886 2.675498 3.408149 40 H 3.779936 4.032006 2.685358 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786039 6.919143 42 H 7.643616 10.058199 9.636311 13.951343 10.629038 43 H 6.517488 8.776757 8.669513 13.641700 9.878476 44 H 3.392988 5.151530 5.020605 9.902082 6.142458 45 H 2.547956 3.918393 3.536908 8.147954 4.488105 46 H 2.767531 4.802918 4.192389 8.574540 5.087290 47 H 2.691522 4.483810 4.393683 9.426444 5.577420 48 H 3.436165 5.707982 5.404844 10.243103 6.527681 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044106 9.088135 9.048108 7.941206 6.728582 27 C 8.712931 9.623846 9.384616 8.164753 7.077439 28 C 10.096315 11.007793 10.744716 9.503112 8.439617 29 C 10.855142 11.866343 11.729834 10.542832 9.397979 30 C 10.334875 11.445729 11.471796 10.379187 9.145859 31 C 8.979936 10.114270 10.201101 9.160487 7.895945 32 H 7.857836 8.307036 8.049453 7.297289 6.790186 33 H 9.097097 10.058957 10.116463 9.211504 8.156628 34 H 5.123366 6.016247 5.864040 4.747883 3.558908 35 H 6.803956 8.074517 8.405415 7.547598 6.172034 36 H 2.933182 4.252976 5.274882 5.285307 4.288613 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266568 9.062860 8.692448 7.421051 6.435018 42 H 11.932660 12.932966 12.767775 11.560253 10.437055 43 H 11.063168 12.226256 12.335521 11.288822 10.022824 44 H 7.105395 8.265384 8.581985 7.805188 6.567963 45 H 5.426038 6.531246 6.837130 6.119655 4.926654 46 H 6.445125 7.430909 7.308499 6.148857 4.919234 47 H 6.777127 7.930992 8.083294 7.115145 5.804333 48 H 7.833741 8.935998 8.936178 7.821958 6.540035 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662986 5.659347 6.498420 7.268852 7.272455 33 H 3.142700 3.632301 4.046981 4.067657 3.625135 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302293 8.318355 9.605452 10.031006 9.213106 37 H 8.343069 9.152890 10.523009 11.167895 10.523257 38 H 10.065586 10.646672 12.032768 12.861863 12.395202 39 H 8.167398 8.206738 9.491411 10.623737 10.601602 40 H 5.910704 6.143549 7.483044 8.490358 8.330077 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917230 4.973655 4.041811 45 H 3.462085 4.492249 5.717551 6.138233 5.431568 46 H 3.323464 3.655328 4.737608 5.442783 5.225398 47 H 4.009567 4.729382 5.642826 5.963886 5.409972 48 H 2.667217 3.192920 3.930890 4.239360 3.851910 31 32 33 34 35 31 C 0.000000 32 H 6.520196 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965033 4.924309 0.000000 35 H 2.829780 7.123275 4.806227 3.493009 0.000000 36 H 7.853222 8.691311 8.563119 5.244605 5.204531 37 H 9.145343 8.307554 9.275675 5.649976 6.815989 38 H 11.047899 9.056147 10.900411 7.038785 8.943681 39 H 9.459594 7.360603 9.483779 5.034932 8.086723 40 H 7.139293 6.438283 7.566463 2.776314 5.629815 41 H 3.369205 5.305076 4.174127 3.167979 4.521602 42 H 3.390748 8.057234 4.834878 6.932913 6.062099 43 H 2.135870 8.064440 4.148551 6.558733 4.572883 44 H 2.799367 5.152823 2.701390 3.637385 2.573020 45 H 4.103264 4.585096 3.798314 2.551289 3.016212 46 H 4.249010 7.400538 6.235313 2.668207 3.062461 47 H 4.431187 8.584756 6.843714 3.903113 2.516863 48 H 3.068430 7.892882 5.739107 3.761155 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315924 0.000000 38 H 4.714942 2.459012 0.000000 39 H 6.299205 4.958233 4.302894 0.000000 40 H 4.759181 4.298849 4.957967 2.474824 0.000000 41 H 8.218411 8.817440 10.107320 7.361370 5.456713 42 H 11.093872 12.251154 13.933746 11.599960 9.509207 43 H 9.722000 11.168150 13.144414 11.563632 9.248780 44 H 6.043263 7.113484 9.072593 8.321486 6.124845 45 H 4.824392 5.521423 7.348699 6.694362 4.615292 46 H 5.814194 6.882556 8.457419 6.374096 4.037225 47 H 5.374108 6.966538 8.862221 7.532041 5.144475 48 H 6.704059 8.114120 9.926237 8.087115 5.700911 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973435 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398238 6.060290 4.768122 4.402130 47 H 4.898807 6.878390 5.989541 4.921028 4.819253 48 H 3.556969 5.136669 4.548886 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732481310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000016 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2416 613. 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 3113 1482. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000381 -0.000000737 -0.000000795 2 9 0.000000017 -0.000000059 -0.000000077 3 9 0.000000834 0.000001243 0.000000504 4 8 0.000000129 0.000000267 0.000000218 5 7 -0.000000268 0.000000187 0.000000681 6 7 -0.000000610 0.000000342 0.000000546 7 7 -0.000000596 0.000000812 0.000000921 8 7 -0.000000209 -0.000000369 -0.000000011 9 7 -0.000000257 -0.000000355 0.000000027 10 6 -0.000000807 0.000000243 0.000001191 11 6 -0.000000675 0.000000333 0.000000734 12 6 -0.000000365 -0.000000014 0.000000259 13 6 0.000000164 0.000000119 0.000000032 14 6 0.000000208 -0.000000145 -0.000000355 15 6 0.000000679 -0.000000050 -0.000000542 16 6 0.000000403 -0.000000538 -0.000000261 17 6 0.000000025 -0.000000984 -0.000000544 18 6 0.000000176 -0.000000536 -0.000000834 19 6 -0.000000423 -0.000000286 -0.000000194 20 6 -0.000000208 -0.000000517 -0.000000465 21 6 -0.000000370 -0.000000773 -0.000000512 22 6 -0.000000419 -0.000000733 -0.000000299 23 6 -0.000000213 -0.000000430 -0.000000225 24 6 -0.000000077 -0.000000150 -0.000000142 25 6 -0.000000102 -0.000000180 -0.000000155 26 6 0.000000280 0.000000326 0.000000158 27 6 0.000000497 0.000000693 0.000000267 28 6 0.000000634 0.000000916 0.000000377 29 6 0.000000596 0.000000817 0.000000289 30 6 0.000000389 0.000000485 0.000000118 31 6 0.000000240 0.000000260 0.000000081 32 1 -0.000000746 0.000000648 0.000001161 33 1 -0.000000436 0.000000426 0.000000703 34 1 0.000000139 0.000000183 -0.000000071 35 1 0.000000125 -0.000000286 -0.000000409 36 1 -0.000000430 -0.000001130 -0.000000728 37 1 -0.000000570 -0.000001008 -0.000000486 38 1 -0.000000628 -0.000000903 -0.000000367 39 1 0.000000095 0.000000073 -0.000000013 40 1 0.000000192 -0.000000048 -0.000000077 41 1 0.000000508 0.000000802 0.000000310 42 1 0.000000708 0.000001000 0.000000370 43 1 0.000000339 0.000000388 0.000000090 44 1 -0.000000377 -0.000000146 0.000000154 45 1 -0.000000419 -0.000000215 0.000000067 46 1 0.000000713 0.000000134 -0.000000451 47 1 0.000000724 -0.000000237 -0.000000772 48 1 0.000000772 0.000000129 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001243 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000060 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 54 DE= 2.55D-11 DEPred=-2.44D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00258 0.00307 0.00357 0.00636 Eigenvalues --- 0.00794 0.00968 0.01404 0.01558 0.01628 Eigenvalues --- 0.01797 0.01882 0.02003 0.02063 0.02068 Eigenvalues --- 0.02129 0.02141 0.02163 0.02176 0.02184 Eigenvalues --- 0.02192 0.02203 0.02209 0.02227 0.02231 Eigenvalues --- 0.02249 0.02252 0.02266 0.02274 0.02354 Eigenvalues --- 0.02402 0.02467 0.02527 0.03105 0.04398 Eigenvalues --- 0.04665 0.04864 0.05049 0.05329 0.05543 Eigenvalues --- 0.05605 0.05909 0.06387 0.06567 0.07218 Eigenvalues --- 0.07307 0.08287 0.08675 0.09636 0.12670 Eigenvalues --- 0.14496 0.15391 0.15846 0.15923 0.15970 Eigenvalues --- 0.15984 0.16001 0.16004 0.16009 0.16012 Eigenvalues --- 0.16036 0.16111 0.16145 0.16694 0.18463 Eigenvalues --- 0.19110 0.19581 0.20901 0.21681 0.22098 Eigenvalues --- 0.22120 0.22859 0.23041 0.23372 0.23643 Eigenvalues --- 0.23905 0.24359 0.24641 0.24881 0.24906 Eigenvalues --- 0.25060 0.25103 0.25245 0.25894 0.26745 Eigenvalues --- 0.27574 0.29176 0.29643 0.30333 0.30993 Eigenvalues --- 0.31798 0.33234 0.33957 0.34436 0.34535 Eigenvalues --- 0.34633 0.34664 0.34804 0.34954 0.35334 Eigenvalues --- 0.35417 0.35451 0.35462 0.35499 0.35521 Eigenvalues --- 0.35689 0.35889 0.36022 0.36168 0.36330 Eigenvalues --- 0.38570 0.39285 0.41113 0.41873 0.42386 Eigenvalues --- 0.42897 0.44369 0.45375 0.45639 0.46327 Eigenvalues --- 0.46461 0.46873 0.46980 0.47590 0.47939 Eigenvalues --- 0.48006 0.48846 0.49857 0.50398 0.51881 Eigenvalues --- 0.52575 0.53536 0.54208 0.55867 0.59173 Eigenvalues --- 0.63380 0.66860 1.26127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.57747335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30910552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 -0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 -0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 -0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 -0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 -0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 -0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09317 A50 2.07376 0.00000 0.00000 0.00000 0.00000 2.07377 A51 2.10923 0.00000 0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 -0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A57 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A58 2.09728 0.00000 0.00000 -0.00000 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3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000041 0.000004 NO Predicted change in Energy=-2.048756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962241 7.976472 6.689526 2 9 0 -2.018760 10.803905 2.789785 3 9 0 2.369909 9.382504 -0.061234 4 8 0 1.086285 8.435735 4.455823 5 7 0 1.114138 11.200291 5.100159 6 7 0 2.096274 10.928778 5.985913 7 7 0 2.723649 12.599172 4.592858 8 7 0 -0.483923 7.381188 6.490532 9 7 0 3.759233 4.203506 11.984441 10 6 0 3.034964 11.792305 5.640014 11 6 0 1.507053 12.193481 4.279043 12 6 0 -0.113072 10.439068 5.103834 13 6 0 -0.055374 9.197375 4.170506 14 6 0 -1.348493 8.336347 4.371874 15 6 0 -1.354725 7.108740 3.451423 16 6 0 -1.468033 7.891193 5.803580 17 6 0 -2.180913 7.281050 8.049389 18 6 0 -0.860349 7.035512 7.770726 19 6 0 2.978622 4.687919 11.271725 20 6 0 0.126799 6.442304 8.683739 21 6 0 -0.106208 6.378244 10.065417 22 6 0 0.822712 5.802403 10.916480 23 6 0 2.016643 5.281926 10.396578 24 6 0 2.264888 5.349322 9.019018 25 6 0 1.326688 5.924534 8.176023 26 6 0 0.058440 9.651187 2.719121 27 6 0 1.176162 9.303348 1.958991 28 6 0 1.283467 9.733296 0.644820 29 6 0 0.309817 10.510780 0.036319 30 6 0 -0.809803 10.865615 0.782222 31 6 0 -0.914503 10.434885 2.094894 32 1 0 3.977093 11.845192 6.168741 33 1 0 0.882137 12.584855 3.488361 34 1 0 0.932566 8.015384 5.323116 35 1 0 -2.212057 8.964391 4.134904 36 1 0 -2.730989 7.073141 8.955799 37 1 0 -1.014087 6.798829 10.485709 38 1 0 0.635835 5.759985 11.984145 39 1 0 3.189388 4.948446 8.617297 40 1 0 1.514636 5.971071 7.109250 41 1 0 1.956947 8.699818 2.404507 42 1 0 0.428941 10.828492 -0.993375 43 1 0 -1.603654 11.471421 0.359209 44 1 0 -0.937735 11.093528 4.815578 45 1 0 -0.268815 10.114818 6.134379 46 1 0 -0.466674 6.498848 3.631514 47 1 0 -2.242560 6.497881 3.634919 48 1 0 -1.359678 7.414526 2.402363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908413 0.000000 3 F 8.716738 5.423017 0.000000 4 O 4.646603 4.245612 4.790393 0.000000 5 N 5.434701 3.912799 5.614382 2.838788 0.000000 6 N 5.899132 5.211941 6.247706 3.094594 1.350138 7 N 7.621989 5.381868 5.668568 4.475929 2.191973 8 N 2.556565 5.269369 7.421271 2.778069 4.367206 9 N 9.351450 12.707957 13.185239 9.040824 10.165868 10 C 7.185299 5.885649 6.225244 4.057859 2.081224 11 C 6.600621 4.071876 5.242529 3.785360 1.347234 12 C 4.086143 3.019863 5.827473 2.423163 1.444133 13 C 4.035585 2.888289 4.880973 1.401745 2.498737 14 C 2.846964 3.006843 5.879916 2.438251 3.846703 15 C 3.717846 3.812211 5.601934 2.954364 5.055136 16 C 1.739205 4.227311 7.165881 2.938965 4.255883 17 C 1.715609 6.332475 9.534584 4.992154 5.908957 18 C 2.544082 6.352360 8.791049 4.091283 5.326905 19 C 8.191763 11.589754 12.281922 8.005222 9.163815 20 C 3.984059 7.639743 9.494781 4.771756 6.037824 21 C 4.701903 8.728066 10.849230 6.092853 7.028169 22 C 6.076148 9.956513 11.649942 6.981690 7.940511 23 C 6.766986 10.229371 11.238566 6.790041 7.993348 24 C 6.296930 9.322310 9.936225 5.633631 7.135512 25 C 4.981469 8.000740 8.994346 4.494865 6.110624 26 C 5.262443 2.376660 3.625666 2.355828 3.030439 27 C 6.423780 3.626213 2.347894 2.644806 3.670038 28 C 7.592822 4.080660 1.342358 4.030668 4.693697 29 C 7.835448 3.617979 2.350851 4.943756 5.173474 30 C 6.919277 2.344291 3.608545 4.795290 4.739002 31 C 5.598899 1.355889 4.067402 3.684255 3.705786 32 H 7.961946 6.960738 6.889155 4.786988 3.123184 33 H 6.801757 3.474910 5.006810 4.265308 2.137460 34 H 4.127726 4.785806 5.738135 0.975972 3.197860 35 H 2.839869 2.287033 6.227103 3.355820 4.122444 36 H 2.450608 7.241933 10.614104 6.056239 6.832593 37 H 4.426415 8.733685 11.373865 6.591703 7.273676 38 H 6.774360 10.817775 12.697276 8.002386 8.787205 39 H 7.122344 9.765813 9.780047 5.822550 7.467429 40 H 4.923437 7.382341 7.986565 3.646743 5.616191 41 H 6.563767 4.514629 2.591616 2.244034 3.772166 42 H 8.869110 4.506012 2.593670 5.987582 6.143198 43 H 7.357537 2.554524 4.508830 5.764843 5.471427 44 H 4.162494 2.314375 6.136074 3.360052 2.074263 45 H 3.483571 3.837115 6.773829 2.733709 2.039711 46 H 4.214578 4.653064 5.477049 2.615856 5.172954 47 H 3.469121 4.393880 6.577041 3.938321 5.960454 48 H 4.611265 3.474533 4.883858 3.352954 5.265917 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415591 6.412257 0.000000 9 N 9.163899 11.233660 7.634466 0.000000 10 C 1.321539 1.358118 5.706478 9.917973 0.000000 11 C 2.204555 1.320292 5.657988 11.326304 2.085113 12 C 2.428804 3.601962 3.378030 10.060802 3.468266 13 C 3.305003 4.412887 2.977367 10.027340 4.294567 14 C 4.603502 5.899394 2.479621 10.055865 5.724204 15 C 5.738094 6.934036 3.173123 10.363655 6.781967 16 C 4.686624 6.418809 1.304024 8.895301 5.960067 17 C 5.988170 8.017777 2.306477 7.761523 7.304922 18 C 5.204296 7.341539 1.378436 6.864123 6.506956 19 C 8.225974 10.356649 6.488660 1.162745 9.065960 20 C 5.593347 7.834918 2.462649 5.394574 6.807657 21 C 6.496201 8.755394 3.732072 4.832575 7.665716 22 C 7.225798 9.476171 4.877383 3.510010 8.283361 23 C 7.165699 9.366168 5.090867 2.592474 8.126925 24 C 6.352833 8.506566 4.251786 3.512790 7.315922 25 C 5.516457 7.703334 2.870720 4.835624 6.616667 26 C 4.056715 4.393728 4.435155 11.367465 4.687824 27 C 4.439001 4.493821 5.194752 11.540810 4.816636 28 C 5.533273 5.086686 6.544343 12.856710 5.679720 29 C 6.226060 5.563273 7.216733 13.944095 6.361613 30 C 5.960510 5.478271 6.695688 13.811209 6.264115 31 C 4.944566 4.915294 5.369553 12.588766 5.478024 32 H 2.100172 2.150119 6.319141 9.605478 1.081645 33 H 3.233340 2.147390 6.160950 12.276321 3.145220 34 H 3.206459 4.975174 1.942037 8.178858 4.334239 35 H 5.083972 6.146751 3.322945 10.951601 6.147657 36 H 6.854824 8.906477 3.349887 7.715598 8.155437 37 H 6.854121 9.074158 4.072058 5.636176 8.050489 38 H 8.051589 10.284190 5.836261 3.489734 9.077042 39 H 6.624458 8.657171 4.892298 3.495328 7.465016 40 H 5.116546 7.192056 2.522990 5.650662 6.193288 41 H 4.220681 4.536703 4.938850 10.734999 4.603705 42 H 7.176386 6.293409 8.290120 14.946738 7.191811 43 H 6.756015 6.158016 7.454994 14.721725 7.036096 44 H 3.256077 3.965135 4.097913 10.996659 4.117076 45 H 2.505637 4.183675 2.765113 9.240780 3.738089 46 H 5.633487 6.950993 2.992124 9.638375 6.657044 47 H 6.632156 7.925063 3.468077 10.535663 7.739741 48 H 6.093882 6.953587 4.181051 11.328288 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380770 1.554423 0.000000 14 C 4.800025 2.546264 1.566549 0.000000 15 C 5.893158 3.919597 2.562770 1.534369 0.000000 16 C 5.448397 2.969382 2.523618 1.504073 2.481474 17 C 7.207537 4.788041 4.820369 3.915443 4.674780 18 C 6.663414 4.388044 4.275889 3.671873 4.348120 19 C 10.363231 8.982046 8.942462 8.924286 9.262580 20 C 7.374448 5.370975 5.290829 4.935186 5.478702 21 C 8.360724 6.411524 6.534528 6.147671 6.770327 22 C 9.239576 7.494078 7.602962 7.346214 7.885101 23 C 9.244107 7.690575 7.641202 7.546567 7.933382 24 C 8.359676 6.847545 6.610537 6.601120 6.869881 25 C 7.383676 5.647324 5.354041 5.238796 5.560050 26 C 3.315885 2.517345 1.524932 2.537688 2.999557 27 C 3.720886 3.583576 2.533517 3.623669 3.667294 28 C 4.394323 4.725594 3.809221 4.771752 4.661048 29 C 4.718639 5.085635 4.353148 5.125933 5.099756 30 C 4.399865 4.398148 3.851319 4.424137 4.640655 31 C 3.705010 3.113844 2.564702 3.126795 3.619006 32 H 3.129434 4.454286 5.221558 6.625903 7.631912 33 H 1.081144 2.864367 3.580401 4.879152 5.915467 34 H 4.344723 2.648714 1.923964 2.492210 3.091430 35 H 4.927431 2.742122 2.169523 1.093772 2.155367 36 H 8.127172 5.746354 5.879653 4.951702 5.673934 37 H 8.601228 6.559554 6.823045 6.313063 7.049344 38 H 10.075589 8.354242 8.564250 8.277793 8.865033 39 H 8.610530 7.307365 6.953836 7.077701 7.211247 40 H 6.835826 5.160826 4.637908 4.613596 4.786149 41 H 3.990234 3.820515 2.723188 3.863752 3.820306 42 H 5.551928 6.133627 5.436981 6.177051 6.064177 43 H 5.055984 5.079277 4.700472 5.098557 5.353199 44 H 2.734000 1.091549 2.188624 2.822702 4.232415 45 H 3.304060 1.091520 2.178085 2.726735 4.173003 46 H 6.061662 4.221148 2.782397 2.168442 1.092262 47 H 6.849405 4.714380 3.515381 2.173112 1.093193 48 H 5.880347 4.242620 2.829503 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741724 6.612758 5.701392 0.000000 20 C 3.596954 2.536026 1.469676 4.231835 0.000000 21 C 4.723010 3.030482 2.503264 3.718676 1.402651 22 C 5.979322 4.407762 3.774787 2.452799 2.424644 23 C 6.328259 5.208192 4.271679 1.429730 2.802107 24 C 5.543901 4.943369 3.764116 2.453886 2.424551 25 C 4.160131 3.762902 2.486296 3.720413 1.401997 26 C 3.865435 6.248521 5.762347 10.310602 6.773350 27 C 4.875122 7.242416 6.562524 10.548841 7.383019 28 C 6.130000 8.534816 7.915335 11.885305 8.763146 29 C 6.579080 8.991340 8.559663 12.933003 9.558444 30 C 5.873201 8.218319 7.969406 12.749343 9.103674 31 C 4.531128 6.856127 6.616172 11.506444 7.774180 32 H 6.739202 7.892355 7.007156 8.846691 7.095152 33 H 5.737073 7.636465 7.222889 11.284396 8.080434 34 H 2.451356 4.203043 3.188337 7.116482 3.797055 35 H 2.118917 4.261197 4.332077 9.806404 5.702900 36 H 3.492957 1.080458 2.214748 6.607000 2.939205 37 H 4.829250 2.744025 2.729613 4.584265 2.162366 38 H 6.867873 5.072476 4.649563 2.673110 3.408425 39 H 6.186140 5.882490 4.633885 2.675497 3.408149 40 H 3.779941 4.031995 2.685356 4.595207 2.151085 41 H 4.892654 7.141393 6.285172 9.786046 6.919145 42 H 7.643614 10.058194 9.636308 13.951350 10.629039 43 H 6.517485 8.776749 8.669509 13.641706 9.878476 44 H 3.392981 5.151507 5.020597 9.902096 6.142458 45 H 2.547952 3.918371 3.536902 8.147969 4.488107 46 H 2.767529 4.802924 4.192382 8.574517 5.087276 47 H 2.691524 4.483826 4.393683 9.426425 5.577412 48 H 3.436165 5.707990 5.404841 10.243085 6.527673 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788500 2.426009 1.401371 0.000000 25 C 2.414302 2.789088 2.412436 1.386264 0.000000 26 C 8.044086 9.088121 9.048113 7.941232 6.728609 27 C 8.712912 9.623832 9.384621 8.164780 7.077466 28 C 10.096297 11.007780 10.744721 9.503137 8.439642 29 C 10.855124 11.866329 11.729839 10.542857 9.398002 30 C 10.334856 11.445715 11.471801 10.379211 9.145882 31 C 8.979916 10.114256 10.201106 9.160511 7.895969 32 H 7.857796 8.307012 8.049499 7.297401 6.790289 33 H 9.097060 10.058933 10.116489 9.211575 8.156695 34 H 5.123348 6.016234 5.864046 4.747911 3.558941 35 H 6.803950 8.074513 8.405416 7.547604 6.172041 36 H 2.933190 4.252979 5.274875 5.285294 4.288600 37 H 1.085256 2.133602 3.390319 3.873491 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143983 1.084202 41 H 8.266550 9.062847 8.692454 7.421079 6.435047 42 H 11.932642 12.932952 12.767780 11.560277 10.437078 43 H 11.063149 12.226242 12.335525 11.288845 10.022846 44 H 7.105361 8.265361 8.581995 7.805230 6.568006 45 H 5.426001 6.531221 6.837142 6.119702 4.926705 46 H 6.445121 7.430900 7.308478 6.148824 4.919201 47 H 6.777138 7.930996 8.083278 7.115110 5.804298 48 H 7.833738 8.935991 8.936162 7.821935 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445457 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381118 2.725071 2.396341 1.385496 32 H 5.662983 5.659345 6.498418 7.268849 7.272450 33 H 3.142708 3.632315 4.046997 4.067669 3.625140 34 H 3.196989 3.610474 4.996079 5.879204 5.637321 35 H 2.762479 4.040980 4.999059 5.054658 4.101396 36 H 7.302287 8.318352 9.605449 10.031001 9.213098 37 H 8.343030 9.152853 10.522972 11.167858 10.523219 38 H 10.065561 10.646647 12.032744 12.861838 12.395177 39 H 8.167441 8.206783 9.491455 10.623778 10.601642 40 H 5.910753 6.143599 7.483090 8.490401 8.330118 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732736 3.979120 4.917234 4.973660 4.041815 45 H 3.462085 4.492249 5.717551 6.138235 5.431569 46 H 3.323470 3.655334 4.737615 5.442791 5.225405 47 H 4.009567 4.729380 5.642824 5.963884 5.409970 48 H 2.667217 3.192916 3.930886 4.239359 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520192 0.000000 33 H 3.129223 4.160563 0.000000 34 H 4.437011 4.965043 4.924321 0.000000 35 H 2.829777 7.123278 4.806227 3.493010 0.000000 36 H 7.853213 8.691290 8.563092 5.244602 5.204531 37 H 9.145304 8.307459 9.275594 5.649941 6.815975 38 H 11.047874 9.056085 10.900360 7.038763 8.943673 39 H 9.459633 7.360775 9.483888 5.034976 8.086734 40 H 7.139336 6.438444 7.566574 2.776382 5.629826 41 H 3.369205 5.305075 4.174143 3.167978 4.521601 42 H 3.390749 8.057230 4.834890 6.932912 6.062095 43 H 2.135870 8.064435 4.148553 6.558733 4.572880 44 H 2.799369 5.152823 2.701387 3.637389 2.573022 45 H 4.103266 4.585096 3.798313 2.551291 3.016218 46 H 4.249017 7.400540 6.235325 2.668197 3.062461 47 H 4.431186 8.584758 6.843717 3.903108 2.516861 48 H 3.068434 7.892878 5.739114 3.761145 2.475951 36 37 38 39 40 36 H 0.000000 37 H 2.315950 0.000000 38 H 4.714951 2.459014 0.000000 39 H 6.299189 4.958234 4.302894 0.000000 40 H 4.759163 4.298848 4.957968 2.474825 0.000000 41 H 8.218410 8.817405 10.107296 7.361417 5.456768 42 H 11.093867 12.251117 13.933721 11.600000 9.509249 43 H 9.721991 11.168111 13.144389 11.563670 9.248819 44 H 6.043237 7.113414 9.072550 8.321553 6.124919 45 H 4.824367 5.521349 7.348655 6.694434 4.615378 46 H 5.814202 6.882560 8.457416 6.374054 4.037176 47 H 5.374128 6.966565 8.862236 7.531991 5.144417 48 H 6.704071 8.114123 9.926234 8.087085 5.700880 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463440 5.973439 4.521667 0.000000 45 H 4.568171 7.197295 6.080687 1.773292 0.000000 46 H 3.496250 6.398245 6.060297 4.768123 4.402127 47 H 4.898806 6.878387 5.989539 4.921026 4.819253 48 H 3.556962 5.136668 4.548890 4.420034 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301960 0.0722030 0.0654630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2728792787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000018 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2553 546. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 0.000000053 -0.000000911 -0.000000558 2 9 0.000000058 -0.000000080 -0.000000088 3 9 0.000000803 0.000001252 0.000000504 4 8 0.000000413 0.000000481 -0.000000432 5 7 -0.000000594 0.000000106 0.000000574 6 7 -0.000000717 0.000000328 0.000000732 7 7 -0.000000594 0.000000494 0.000001192 8 7 0.000000021 -0.000000207 -0.000000579 9 7 -0.000000389 -0.000000255 -0.000000077 10 6 -0.000000547 0.000000676 0.000000771 11 6 -0.000000449 0.000000377 0.000000851 12 6 -0.000000154 0.000000074 0.000000136 13 6 -0.000000021 -0.000000001 -0.000000036 14 6 0.000000289 -0.000000260 -0.000000464 15 6 0.000000541 -0.000000018 -0.000000477 16 6 -0.000000046 -0.000000352 -0.000000429 17 6 -0.000000360 -0.000000847 -0.000000775 18 6 -0.000000215 -0.000000670 -0.000000035 19 6 -0.000000272 -0.000000403 -0.000000086 20 6 -0.000000091 -0.000000531 -0.000000416 21 6 -0.000000424 -0.000000857 -0.000000374 22 6 -0.000000477 -0.000000718 -0.000000395 23 6 -0.000000145 -0.000000464 -0.000000120 24 6 0.000000018 -0.000000181 0.000000025 25 6 -0.000000053 -0.000000086 -0.000000225 26 6 0.000000306 0.000000350 0.000000083 27 6 0.000000457 0.000000710 0.000000323 28 6 0.000000647 0.000000952 0.000000288 29 6 0.000000669 0.000000760 0.000000307 30 6 0.000000315 0.000000500 0.000000261 31 6 0.000000186 0.000000344 -0.000000001 32 1 -0.000000822 0.000000598 0.000001155 33 1 -0.000000495 0.000000399 0.000000712 34 1 -0.000000010 -0.000000054 0.000000553 35 1 0.000000204 -0.000000240 -0.000000343 36 1 -0.000000355 -0.000001096 -0.000000858 37 1 -0.000000557 -0.000001088 -0.000000494 38 1 -0.000000637 -0.000000950 -0.000000376 39 1 0.000000152 0.000000115 -0.000000037 40 1 0.000000264 -0.000000031 -0.000000220 41 1 0.000000516 0.000000765 0.000000350 42 1 0.000000725 0.000000997 0.000000362 43 1 0.000000356 0.000000387 0.000000081 44 1 -0.000000422 -0.000000167 0.000000156 45 1 -0.000000450 -0.000000217 0.000000193 46 1 0.000000781 0.000000125 -0.000000453 47 1 0.000000750 -0.000000250 -0.000000800 48 1 0.000000772 0.000000144 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001252 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000068 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 55 DE= -1.00D-11 DEPred=-2.05D-11 R= 4.88D-01 Trust test= 4.88D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00219 0.00249 0.00300 0.00339 0.00680 Eigenvalues --- 0.00805 0.00971 0.01372 0.01590 0.01640 Eigenvalues --- 0.01796 0.01881 0.02007 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02166 0.02175 0.02183 Eigenvalues --- 0.02194 0.02204 0.02209 0.02227 0.02233 Eigenvalues --- 0.02250 0.02255 0.02264 0.02272 0.02372 Eigenvalues --- 0.02403 0.02462 0.02536 0.03108 0.04345 Eigenvalues --- 0.04657 0.04819 0.05143 0.05357 0.05551 Eigenvalues --- 0.05609 0.05946 0.06452 0.06596 0.07257 Eigenvalues --- 0.07318 0.08289 0.08705 0.09617 0.12700 Eigenvalues --- 0.14645 0.15528 0.15815 0.15916 0.15957 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16013 Eigenvalues --- 0.16041 0.16109 0.16149 0.16700 0.18536 Eigenvalues --- 0.19105 0.19781 0.20940 0.21654 0.21906 Eigenvalues --- 0.22133 0.22809 0.22967 0.23417 0.23658 Eigenvalues --- 0.23898 0.24416 0.24716 0.24881 0.24926 Eigenvalues --- 0.25054 0.25119 0.25182 0.25879 0.26741 Eigenvalues --- 0.27564 0.29155 0.29609 0.30490 0.30995 Eigenvalues --- 0.31764 0.33179 0.33909 0.34444 0.34532 Eigenvalues --- 0.34607 0.34680 0.34803 0.34969 0.35334 Eigenvalues --- 0.35417 0.35455 0.35465 0.35498 0.35506 Eigenvalues --- 0.35692 0.35889 0.36028 0.36154 0.36457 Eigenvalues --- 0.38408 0.39386 0.41093 0.41828 0.42416 Eigenvalues --- 0.42907 0.44345 0.45381 0.45535 0.46407 Eigenvalues --- 0.46679 0.46892 0.47151 0.47584 0.47859 Eigenvalues --- 0.48018 0.48943 0.50128 0.50348 0.52195 Eigenvalues --- 0.53128 0.53606 0.54263 0.55826 0.59024 Eigenvalues --- 0.63326 0.66874 1.26121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.53743347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41853 0.58147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 -0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 0.00000 -0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 0.00000 -0.00000 2.56647 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 0.00000 2.60487 R15 2.19727 -0.00000 -0.00000 0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 0.00000 -0.00000 2.04401 R17 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 -0.00000 0.00000 2.06267 R21 2.96035 -0.00000 -0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 -0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 0.00000 2.06408 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 -0.00000 0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 -0.00000 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2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 -0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 -0.00000 0.00000 -0.00000 1.91341 A4 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 -0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 0.00000 -0.00000 0.00000 0.00000 1.78603 A7 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 -0.00000 -0.00000 0.00000 -0.00000 2.01219 A10 2.12080 -0.00000 -0.00000 0.00000 -0.00000 2.12080 A11 2.15017 0.00000 0.00000 -0.00000 0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 -0.00000 0.00000 0.00000 1.96925 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.361703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962249 7.976461 6.689525 2 9 0 -2.018758 10.803912 2.789788 3 9 0 2.369902 9.382496 -0.061237 4 8 0 1.086280 8.435728 4.455820 5 7 0 1.114147 11.200282 5.100159 6 7 0 2.096281 10.928764 5.985914 7 7 0 2.723669 12.599149 4.592855 8 7 0 -0.483926 7.381195 6.490535 9 7 0 3.759244 4.203531 11.984444 10 6 0 3.034977 11.792283 5.640013 11 6 0 1.507071 12.193466 4.279040 12 6 0 -0.113067 10.439066 5.103833 13 6 0 -0.055377 9.197373 4.170505 14 6 0 -1.348499 8.336352 4.371876 15 6 0 -1.354742 7.108747 3.451423 16 6 0 -1.468037 7.891195 5.803582 17 6 0 -2.180919 7.281038 8.049387 18 6 0 -0.860353 7.035510 7.770727 19 6 0 2.978630 4.687939 11.271727 20 6 0 0.126798 6.442307 8.683740 21 6 0 -0.106227 6.378211 10.065413 22 6 0 0.822696 5.802375 10.916476 23 6 0 2.016648 5.281939 10.396580 24 6 0 2.264910 5.349372 9.019025 25 6 0 1.326707 5.924578 8.176029 26 6 0 0.058437 9.651186 2.719120 27 6 0 1.176157 9.303342 1.958989 28 6 0 1.283462 9.733291 0.644818 29 6 0 0.309816 10.510781 0.036320 30 6 0 -0.809802 10.865619 0.782223 31 6 0 -0.914503 10.434888 2.094895 32 1 0 3.977107 11.845165 6.168740 33 1 0 0.882157 12.584843 3.488357 34 1 0 0.932561 8.015381 5.323115 35 1 0 -2.212061 8.964402 4.134911 36 1 0 -2.730997 7.073125 8.955794 37 1 0 -1.014122 6.798761 10.485703 38 1 0 0.635806 5.759929 11.984138 39 1 0 3.189426 4.948529 8.617307 40 1 0 1.514669 5.971141 7.109260 41 1 0 1.956940 8.699809 2.404504 42 1 0 0.428941 10.828493 -0.993374 43 1 0 -1.603651 11.471430 0.359212 44 1 0 -0.937726 11.093532 4.815577 45 1 0 -0.268812 10.114819 6.134378 46 1 0 -0.466692 6.498851 3.631507 47 1 0 -2.242577 6.497890 3.634923 48 1 0 -1.359700 7.414535 2.402363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908422 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646606 4.245612 4.790392 0.000000 5 N 5.434714 3.912802 5.614381 2.838787 0.000000 6 N 5.899143 5.211944 6.247708 3.094595 1.350137 7 N 7.622004 5.381872 5.668560 4.475925 2.191973 8 N 2.556565 5.269368 7.421271 2.778066 4.367198 9 N 9.351451 12.707953 13.185233 9.040820 10.165847 10 C 7.185312 5.885653 6.225243 4.057857 2.081224 11 C 6.600636 4.071880 5.242522 3.785355 1.347234 12 C 4.086157 3.019864 5.827472 2.423163 1.444133 13 C 4.035591 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438252 3.846703 15 C 3.717837 3.812207 5.601936 2.954366 5.055136 16 C 1.739205 4.227313 7.165882 2.938965 4.255883 17 C 1.715609 6.332481 9.534585 4.992156 5.908966 18 C 2.544082 6.352363 8.791049 4.091283 5.326905 19 C 8.191764 11.589751 12.281917 8.005217 9.163797 20 C 3.984060 7.639743 9.494780 4.771754 6.037817 21 C 4.701903 8.728077 10.849239 6.092863 7.028189 22 C 6.076149 9.956521 11.649948 6.981698 7.940523 23 C 6.766988 10.229368 11.238562 6.790037 7.993333 24 C 6.296933 9.322297 9.936210 5.633614 7.135469 25 C 4.981472 8.000727 8.994332 4.494845 6.110582 26 C 5.262448 2.376660 3.625666 2.355828 3.030440 27 C 6.423783 3.626213 2.347894 2.644805 3.670037 28 C 7.592825 4.080660 1.342357 4.030668 4.693696 29 C 7.835453 3.617979 2.350851 4.943756 5.173473 30 C 6.919283 2.344291 3.608545 4.795290 4.739003 31 C 5.598906 1.355889 4.067402 3.684255 3.705787 32 H 7.961957 6.960742 6.889155 4.786986 3.123184 33 H 6.801774 3.474914 5.006799 4.265303 2.137459 34 H 4.127727 4.785806 5.738136 0.975973 3.197855 35 H 2.839870 2.287033 6.227106 3.355820 4.122442 36 H 2.450606 7.241940 10.614105 6.056241 6.832605 37 H 4.426414 8.733707 11.373884 6.591725 7.273721 38 H 6.774359 10.817789 12.697289 8.002400 8.787231 39 H 7.122347 9.765792 9.780021 5.822522 7.467365 40 H 4.923442 7.382319 7.986538 3.646704 5.616122 41 H 6.563768 4.514629 2.591617 2.244033 3.772164 42 H 8.869115 4.506013 2.593669 5.987582 6.143198 43 H 7.357545 2.554524 4.508830 5.764843 5.471428 44 H 4.162513 2.314375 6.136071 3.360052 2.074263 45 H 3.483585 3.837114 6.773829 2.733711 2.039710 46 H 4.214571 4.653058 5.477045 2.615856 5.172953 47 H 3.469105 4.393879 6.577045 3.938321 5.960454 48 H 4.611255 3.474526 4.883864 3.352959 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415581 6.412247 0.000000 9 N 9.163873 11.233629 7.634467 0.000000 10 C 1.321539 1.358118 5.706467 9.917940 0.000000 11 C 2.204555 1.320292 5.657980 11.326279 2.085112 12 C 2.428804 3.601962 3.378026 10.060790 3.468266 13 C 3.305004 4.412885 2.977364 10.027335 4.294566 14 C 4.603502 5.899392 2.479622 10.055866 5.724203 15 C 5.738095 6.934034 3.173129 10.363667 6.781967 16 C 4.686623 6.418808 1.304024 8.895302 5.960066 17 C 5.988177 8.017787 2.306477 7.761525 7.304929 18 C 5.204293 7.341537 1.378436 6.864124 6.506952 19 C 8.225950 10.356620 6.488661 1.162745 9.065930 20 C 5.593337 7.834908 2.462649 5.394575 6.807644 21 C 6.496221 8.755414 3.732075 4.832575 7.665736 22 C 7.225809 9.476182 4.877386 3.510010 8.283372 23 C 7.165678 9.366144 5.090868 2.592473 8.126900 24 C 6.352780 8.506510 4.251784 3.512791 7.315862 25 C 5.516405 7.703281 2.870717 4.835625 6.616610 26 C 4.056718 4.393727 4.435153 11.367460 4.687825 27 C 4.439003 4.493816 5.194751 11.540805 4.816635 28 C 5.533275 5.086681 6.544343 12.856705 5.679720 29 C 6.226062 5.563271 7.216733 13.944090 6.361614 30 C 5.960512 5.478272 6.695687 13.811204 6.264116 31 C 4.944569 4.915295 5.369552 12.588761 5.478027 32 H 2.100172 2.150119 6.319129 9.605438 1.081645 33 H 3.233340 2.147391 6.160943 12.276299 3.145220 34 H 3.206454 4.975166 1.942034 8.178853 4.334232 35 H 5.083969 6.146750 3.322944 10.951600 6.147655 36 H 6.854834 8.906491 3.349886 7.715603 8.155448 37 H 6.854169 9.074208 4.072064 5.636175 8.050539 38 H 8.051617 10.284220 5.836264 3.489733 9.077073 39 H 6.624380 8.657086 4.892294 3.495329 7.464925 40 H 5.116464 7.191972 2.522985 5.650662 6.193199 41 H 4.220682 4.536696 4.938848 10.734993 4.603703 42 H 7.176388 6.293406 8.290120 14.946733 7.191811 43 H 6.756017 6.158018 7.454994 14.721720 7.036099 44 H 3.256077 3.965136 4.097910 10.996650 4.117077 45 H 2.505636 4.183675 2.765108 9.240770 3.738089 46 H 5.633488 6.950987 2.992134 9.638392 6.657041 47 H 6.632156 7.925062 3.468083 10.535675 7.739739 48 H 6.093886 6.953587 4.181057 11.328301 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380768 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893156 3.919597 2.562770 1.534369 0.000000 16 C 5.448397 2.969384 2.523619 1.504073 2.481474 17 C 7.207547 4.788052 4.820373 3.915443 4.674775 18 C 6.663414 4.388047 4.275890 3.671874 4.348123 19 C 10.363209 8.982036 8.942458 8.924287 9.262591 20 C 7.374440 5.370973 5.290828 4.935187 5.478708 21 C 8.360744 6.411542 6.534539 6.147676 6.770328 22 C 9.239588 7.494090 7.602970 7.346218 7.885104 23 C 9.244088 7.690566 7.641199 7.546569 7.933392 24 C 8.359630 6.847517 6.610521 6.601118 6.869896 25 C 7.383631 5.647295 5.354023 5.238793 5.560065 26 C 3.315883 2.517345 1.524932 2.537688 2.999556 27 C 3.720881 3.583575 2.533517 3.623670 3.667295 28 C 4.394318 4.725593 3.809221 4.771753 4.661050 29 C 4.718636 5.085633 4.353148 5.125935 5.099757 30 C 4.399864 4.398147 3.851319 4.424138 4.640654 31 C 3.705011 3.113844 2.564702 3.126796 3.619004 32 H 3.129434 4.454286 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580398 4.879151 5.915464 34 H 4.344715 2.648711 1.923964 2.492210 3.091435 35 H 4.927431 2.742120 2.169523 1.093772 2.155367 36 H 8.127186 5.746366 5.879657 4.951701 5.673928 37 H 8.601275 6.559592 6.823068 6.313071 7.049341 38 H 10.075616 8.354265 8.564264 8.277799 8.865034 39 H 8.610459 7.307323 6.953810 7.077697 7.211267 40 H 6.835754 5.160777 4.637877 4.613591 4.786172 41 H 3.990227 3.820514 2.723187 3.863753 3.820308 42 H 5.551925 6.133626 5.436981 6.177052 6.064178 43 H 5.055985 5.079276 4.700473 5.098558 5.353198 44 H 2.734001 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178085 2.726734 4.173003 46 H 6.061656 4.221148 2.782395 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723013 3.030480 2.503264 3.718676 1.402651 22 C 5.979324 4.407761 3.774787 2.452799 2.424645 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943373 3.764117 2.453886 2.424551 25 C 4.160130 3.762906 2.486296 3.720413 1.401997 26 C 3.865436 6.248524 5.762349 10.310598 6.773349 27 C 4.875122 7.242418 6.562525 10.548836 7.383017 28 C 6.130001 8.534818 7.915336 11.885300 8.763145 29 C 6.579081 8.991343 8.559664 12.932998 9.558444 30 C 5.873203 8.218324 7.969409 12.749339 9.103673 31 C 4.531129 6.856132 6.616175 11.506440 7.774180 32 H 6.739200 7.892362 7.007150 8.846656 7.095137 33 H 5.737074 7.636477 7.222889 11.284376 8.080428 34 H 2.451355 4.203043 3.188336 7.116478 3.797053 35 H 2.118917 4.261197 4.332077 9.806404 5.702900 36 H 3.492957 1.080458 2.214748 6.607004 2.939207 37 H 4.829255 2.744020 2.729614 4.584264 2.162366 38 H 6.867876 5.072473 4.649563 2.673110 3.408425 39 H 6.186138 5.882495 4.633886 2.675498 3.408149 40 H 3.779939 4.032002 2.685358 4.595206 2.151085 41 H 4.892653 7.141393 6.285171 9.786041 6.919143 42 H 7.643616 10.058197 9.636310 13.951345 10.629038 43 H 6.517487 8.776754 8.669512 13.641702 9.878476 44 H 3.392985 5.151521 5.020602 9.902088 6.142458 45 H 2.547954 3.918383 3.536905 8.147960 4.488106 46 H 2.767531 4.802922 4.192388 8.574533 5.087286 47 H 2.691523 4.483817 4.393684 9.426437 5.577417 48 H 3.436165 5.707985 5.404843 10.243098 6.527679 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044097 9.088129 9.048110 7.941217 6.728593 27 C 8.712922 9.623839 9.384617 8.164764 7.077450 28 C 10.096306 11.007787 10.744717 9.503122 8.439627 29 C 10.855134 11.866336 11.729836 10.542842 9.397989 30 C 10.334866 11.445723 11.471798 10.379197 9.145869 31 C 8.979927 10.114264 10.201103 9.160498 7.895955 32 H 7.857815 8.307022 8.049469 7.297333 6.790227 33 H 9.097079 10.058945 10.116472 9.211533 8.156655 34 H 5.123357 6.016241 5.864042 4.747895 3.558922 35 H 6.803953 8.074515 8.405415 7.547601 6.172037 36 H 2.933186 4.252977 5.274879 5.285301 4.288608 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084201 41 H 8.266559 9.062853 8.692449 7.421062 6.435029 42 H 11.932652 12.932960 12.767777 11.560263 10.437065 43 H 11.063160 12.226250 12.335523 11.288832 10.022834 44 H 7.105380 8.265374 8.581989 7.805206 6.567982 45 H 5.426021 6.531235 6.837135 6.119675 4.926676 46 H 6.445125 7.430907 7.308493 6.148845 4.919223 47 H 6.777132 7.930994 8.083288 7.115131 5.804319 48 H 7.833740 8.935996 8.936173 7.821950 6.540028 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662985 5.659345 6.498418 7.268850 7.272453 33 H 3.142704 3.632306 4.046987 4.067662 3.625137 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054661 4.101399 36 H 7.302290 8.318354 9.605451 10.031005 9.213103 37 H 8.343052 9.152874 10.522993 11.167879 10.523241 38 H 10.065575 10.646660 12.032757 12.861852 12.395191 39 H 8.167416 8.206757 9.491429 10.623754 10.601619 40 H 5.910725 6.143570 7.483064 8.490376 8.330095 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979117 4.917231 4.973656 4.041813 45 H 3.462085 4.492249 5.717550 6.138234 5.431568 46 H 3.323465 3.655330 4.737610 5.442785 5.225400 47 H 4.009568 4.729382 5.642827 5.963887 5.409972 48 H 2.667218 3.192921 3.930891 4.239361 3.851911 31 32 33 34 35 31 C 0.000000 32 H 6.520195 0.000000 33 H 3.129222 4.160563 0.000000 34 H 4.437011 4.965036 4.924313 0.000000 35 H 2.829779 7.123276 4.806227 3.493009 0.000000 36 H 7.853218 8.691300 8.563107 5.244603 5.204531 37 H 9.145327 8.307511 9.275639 5.649960 6.815982 38 H 11.047888 9.056116 10.900387 7.038775 8.943677 39 H 9.459611 7.360673 9.483824 5.034950 8.086728 40 H 7.139312 6.438349 7.566510 2.776343 5.629820 41 H 3.369205 5.305074 4.174133 3.167978 4.521602 42 H 3.390748 8.057232 4.834883 6.932912 6.062098 43 H 2.135870 8.064438 4.148552 6.558733 4.572883 44 H 2.799367 5.152823 2.701388 3.637387 2.573020 45 H 4.103265 4.585096 3.798313 2.551290 3.016213 46 H 4.249011 7.400538 6.235317 2.668203 3.062461 47 H 4.431187 8.584757 6.843716 3.903111 2.516863 48 H 3.068431 7.892881 5.739111 3.761152 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315935 0.000000 38 H 4.714946 2.459013 0.000000 39 H 6.299198 4.958233 4.302894 0.000000 40 H 4.759174 4.298849 4.957968 2.474824 0.000000 41 H 8.218410 8.817424 10.107308 7.361389 5.456736 42 H 11.093870 12.251138 13.933735 11.599977 9.509225 43 H 9.721997 11.168133 13.144403 11.563649 9.248797 44 H 6.043252 7.113454 9.072574 8.321515 6.124877 45 H 4.824380 5.521391 7.348680 6.694393 4.615329 46 H 5.814199 6.882560 8.457420 6.374080 4.037207 47 H 5.374116 6.966550 8.862227 7.532021 5.144452 48 H 6.704064 8.114122 9.926237 8.087105 5.700900 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973436 4.521665 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496246 6.398240 6.060291 4.768122 4.402129 47 H 4.898808 6.878391 5.989542 4.921027 4.819253 48 H 3.556969 5.136670 4.548887 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2731603569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000008 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2289 2086. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 0.000000014 -0.000000878 -0.000000680 2 9 0.000000035 -0.000000064 -0.000000075 3 9 0.000000833 0.000001241 0.000000502 4 8 0.000000189 0.000000318 0.000000092 5 7 -0.000000528 0.000000276 0.000000451 6 7 -0.000000478 0.000000194 0.000000823 7 7 -0.000000807 0.000000547 0.000001060 8 7 0.000000140 -0.000000328 -0.000000380 9 7 -0.000000337 -0.000000305 -0.000000041 10 6 -0.000000664 0.000000558 0.000000928 11 6 -0.000000356 0.000000519 0.000000718 12 6 -0.000000413 -0.000000077 0.000000201 13 6 0.000000126 0.000000076 0.000000009 14 6 0.000000255 -0.000000167 -0.000000316 15 6 0.000000640 -0.000000013 -0.000000525 16 6 -0.000000125 -0.000000316 -0.000000534 17 6 -0.000000246 -0.000000874 -0.000000668 18 6 -0.000000247 -0.000000618 -0.000000249 19 6 -0.000000287 -0.000000368 -0.000000083 20 6 -0.000000164 -0.000000521 -0.000000415 21 6 -0.000000392 -0.000000805 -0.000000312 22 6 -0.000000439 -0.000000734 -0.000000337 23 6 -0.000000259 -0.000000403 -0.000000234 24 6 0.000000000 -0.000000178 -0.000000056 25 6 0.000000059 -0.000000234 -0.000000189 26 6 0.000000257 0.000000371 0.000000132 27 6 0.000000500 0.000000698 0.000000251 28 6 0.000000624 0.000000924 0.000000356 29 6 0.000000597 0.000000815 0.000000297 30 6 0.000000393 0.000000481 0.000000140 31 6 0.000000223 0.000000270 0.000000063 32 1 -0.000000800 0.000000605 0.000001169 33 1 -0.000000435 0.000000374 0.000000753 34 1 0.000000128 0.000000127 0.000000062 35 1 0.000000164 -0.000000303 -0.000000386 36 1 -0.000000343 -0.000001124 -0.000000803 37 1 -0.000000584 -0.000001027 -0.000000506 38 1 -0.000000638 -0.000000925 -0.000000383 39 1 0.000000122 0.000000093 -0.000000031 40 1 0.000000216 -0.000000013 -0.000000230 41 1 0.000000523 0.000000783 0.000000321 42 1 0.000000710 0.000000998 0.000000374 43 1 0.000000347 0.000000386 0.000000093 44 1 -0.000000382 -0.000000144 0.000000155 45 1 -0.000000427 -0.000000234 0.000000175 46 1 0.000000748 0.000000107 -0.000000449 47 1 0.000000731 -0.000000239 -0.000000773 48 1 0.000000775 0.000000130 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001241 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000026 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 56 DE= 1.73D-11 DEPred=-2.36D-11 R=-7.32D-01 Trust test=-7.32D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00265 0.00296 0.00344 0.00641 Eigenvalues --- 0.00799 0.00967 0.01401 0.01569 0.01636 Eigenvalues --- 0.01796 0.01881 0.01998 0.02063 0.02068 Eigenvalues --- 0.02129 0.02141 0.02163 0.02175 0.02184 Eigenvalues --- 0.02192 0.02203 0.02209 0.02227 0.02232 Eigenvalues --- 0.02249 0.02253 0.02266 0.02273 0.02358 Eigenvalues --- 0.02395 0.02469 0.02534 0.03105 0.04423 Eigenvalues --- 0.04664 0.04806 0.05039 0.05326 0.05547 Eigenvalues --- 0.05609 0.05907 0.06386 0.06575 0.07250 Eigenvalues --- 0.07320 0.08285 0.08665 0.09648 0.12649 Eigenvalues --- 0.14372 0.15397 0.15826 0.15918 0.15967 Eigenvalues --- 0.15987 0.15999 0.16004 0.16007 0.16012 Eigenvalues --- 0.16034 0.16109 0.16147 0.16696 0.18442 Eigenvalues --- 0.19103 0.19632 0.20923 0.21707 0.22064 Eigenvalues --- 0.22131 0.22766 0.23008 0.23415 0.23651 Eigenvalues --- 0.23904 0.24605 0.24674 0.24877 0.24898 Eigenvalues --- 0.25042 0.25109 0.25167 0.25882 0.26850 Eigenvalues --- 0.27552 0.29158 0.29612 0.30390 0.31044 Eigenvalues --- 0.31890 0.33185 0.33872 0.34447 0.34530 Eigenvalues --- 0.34616 0.34700 0.34805 0.34962 0.35334 Eigenvalues --- 0.35417 0.35460 0.35472 0.35496 0.35516 Eigenvalues --- 0.35683 0.35886 0.36026 0.36156 0.36412 Eigenvalues --- 0.38417 0.39299 0.41191 0.41806 0.42398 Eigenvalues --- 0.42928 0.44386 0.45380 0.45791 0.46409 Eigenvalues --- 0.46444 0.46859 0.46963 0.47587 0.47843 Eigenvalues --- 0.48012 0.48981 0.50086 0.50195 0.52300 Eigenvalues --- 0.52539 0.53482 0.54206 0.55814 0.59081 Eigenvalues --- 0.63253 0.66824 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.26438336D-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= 2.29553190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 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0.00000 -3.14066 D85 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11517 -0.00000 0.00000 -0.00000 -0.00000 -3.11517 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12973 0.00000 0.00000 -0.00000 -0.00000 -3.12973 D93 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D94 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D95 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D96 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13423 D99 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D100 0.00437 -0.00000 0.00000 -0.00000 -0.00000 0.00437 D101 -3.12671 0.00000 0.00000 -0.00000 -0.00000 -3.12671 D102 0.01139 0.00000 0.00000 -0.00000 -0.00000 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0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.062544D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962247 7.976465 6.689526 2 9 0 -2.018758 10.803911 2.789788 3 9 0 2.369904 9.382496 -0.061236 4 8 0 1.086281 8.435728 4.455821 5 7 0 1.114146 11.200285 5.100156 6 7 0 2.096282 10.928769 5.985910 7 7 0 2.723663 12.599156 4.592850 8 7 0 -0.483926 7.381194 6.490536 9 7 0 3.759241 4.203523 11.984443 10 6 0 3.034976 11.792291 5.640007 11 6 0 1.507065 12.193471 4.279037 12 6 0 -0.113067 10.439067 5.103833 13 6 0 -0.055376 9.197374 4.170506 14 6 0 -1.348498 8.336352 4.371877 15 6 0 -1.354739 7.108746 3.451424 16 6 0 -1.468037 7.891196 5.803583 17 6 0 -2.180919 7.281042 8.049389 18 6 0 -0.860353 7.035511 7.770728 19 6 0 2.978628 4.687932 11.271726 20 6 0 0.126797 6.442306 8.683741 21 6 0 -0.106226 6.378211 10.065414 22 6 0 0.822696 5.802373 10.916477 23 6 0 2.016647 5.281935 10.396580 24 6 0 2.264908 5.349366 9.019024 25 6 0 1.326705 5.924575 8.176029 26 6 0 0.058438 9.651185 2.719121 27 6 0 1.176158 9.303343 1.958990 28 6 0 1.283464 9.733291 0.644819 29 6 0 0.309817 10.510780 0.036320 30 6 0 -0.809801 10.865618 0.782223 31 6 0 -0.914502 10.434887 2.094895 32 1 0 3.977106 11.845175 6.168732 33 1 0 0.882149 12.584846 3.488356 34 1 0 0.932562 8.015381 5.323116 35 1 0 -2.212060 8.964401 4.134911 36 1 0 -2.730996 7.073131 8.955797 37 1 0 -1.014120 6.798763 10.485705 38 1 0 0.635807 5.759928 11.984139 39 1 0 3.189422 4.948521 8.617306 40 1 0 1.514666 5.971137 7.109260 41 1 0 1.956941 8.699809 2.404505 42 1 0 0.428942 10.828492 -0.993374 43 1 0 -1.603650 11.471428 0.359211 44 1 0 -0.937728 11.093531 4.815578 45 1 0 -0.268809 10.114819 6.134379 46 1 0 -0.466689 6.498851 3.631510 47 1 0 -2.242575 6.497889 3.634924 48 1 0 -1.359697 7.414533 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908420 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646606 4.245612 4.790392 0.000000 5 N 5.434712 3.912800 5.614379 2.838788 0.000000 6 N 5.899144 5.211942 6.247704 3.094596 1.350138 7 N 7.622002 5.381868 5.668559 4.475928 2.191973 8 N 2.556564 5.269368 7.421271 2.778067 4.367201 9 N 9.351452 12.707954 13.185234 9.040821 10.165855 10 C 7.185312 5.885649 6.225239 4.057859 2.081224 11 C 6.600633 4.071875 5.242522 3.785358 1.347234 12 C 4.086154 3.019864 5.827472 2.423163 1.444133 13 C 4.035590 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438252 3.846703 15 C 3.717838 3.812208 5.601936 2.954365 5.055137 16 C 1.739205 4.227312 7.165882 2.938965 4.255884 17 C 1.715609 6.332480 9.534586 4.992156 5.908967 18 C 2.544082 6.352363 8.791050 4.091284 5.326907 19 C 8.191764 11.589752 12.281918 8.005218 9.163804 20 C 3.984060 7.639744 9.494780 4.771755 6.037822 21 C 4.701903 8.728078 10.849239 6.092864 7.028193 22 C 6.076149 9.956522 11.649949 6.981699 7.940528 23 C 6.766988 10.229369 11.238563 6.790038 7.993340 24 C 6.296932 9.322298 9.936211 5.633615 7.135477 25 C 4.981472 8.000728 8.994333 4.494847 6.110589 26 C 5.262447 2.376660 3.625666 2.355828 3.030439 27 C 6.423782 3.626213 2.347894 2.644806 3.670036 28 C 7.592825 4.080660 1.342357 4.030668 4.693695 29 C 7.835452 3.617979 2.350851 4.943756 5.173471 30 C 6.919282 2.344291 3.608545 4.795290 4.739000 31 C 5.598905 1.355889 4.067402 3.684256 3.705785 32 H 7.961958 6.960739 6.889150 4.786989 3.123184 33 H 6.801769 3.474909 5.006802 4.265306 2.137459 34 H 4.127727 4.785806 5.738136 0.975973 3.197858 35 H 2.839870 2.287033 6.227105 3.355820 4.122441 36 H 2.450606 7.241939 10.614105 6.056241 6.832605 37 H 4.426415 8.733708 11.373885 6.591725 7.273723 38 H 6.774360 10.817790 12.697289 8.002400 8.787236 39 H 7.122347 9.765793 9.780022 5.822523 7.467374 40 H 4.923441 7.382319 7.986540 3.646706 5.616129 41 H 6.563768 4.514629 2.591617 2.244033 3.772164 42 H 8.869114 4.506013 2.593669 5.987582 6.143195 43 H 7.357543 2.554524 4.508830 5.764843 5.471426 44 H 4.162507 2.314375 6.136072 3.360052 2.074263 45 H 3.483584 3.837116 6.773828 2.733710 2.039711 46 H 4.214573 4.653059 5.477047 2.615855 5.172954 47 H 3.469108 4.393880 6.577045 3.938321 5.960454 48 H 4.611257 3.474527 4.883864 3.352958 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415587 6.412252 0.000000 9 N 9.163884 11.233643 7.634467 0.000000 10 C 1.321539 1.358118 5.706474 9.917955 0.000000 11 C 2.204555 1.320292 5.657983 11.326290 2.085112 12 C 2.428804 3.601962 3.378026 10.060794 3.468266 13 C 3.305004 4.412886 2.977365 10.027336 4.294567 14 C 4.603503 5.899393 2.479622 10.055866 5.724204 15 C 5.738096 6.934034 3.173128 10.363664 6.781968 16 C 4.686625 6.418809 1.304024 8.895302 5.960068 17 C 5.988180 8.017788 2.306477 7.761526 7.304932 18 C 5.204298 7.341541 1.378436 6.864124 6.506958 19 C 8.225961 10.356634 6.488661 1.162745 9.065944 20 C 5.593345 7.834915 2.462649 5.394575 6.807654 21 C 6.496228 8.755421 3.732076 4.832575 7.665745 22 C 7.225818 9.476191 4.877386 3.510010 8.283383 23 C 7.165688 9.366156 5.090868 2.592473 8.126913 24 C 6.352791 8.506523 4.251784 3.512791 7.315876 25 C 5.516415 7.703292 2.870717 4.835625 6.616622 26 C 4.056715 4.393725 4.435154 11.367461 4.687823 27 C 4.439000 4.493816 5.194751 11.540806 4.816633 28 C 5.533271 5.086679 6.544343 12.856706 5.679716 29 C 6.226058 5.563267 7.216733 13.944091 6.361609 30 C 5.960509 5.478267 6.695688 13.811205 6.264112 31 C 4.944566 4.915291 5.369552 12.588762 5.478023 32 H 2.100172 2.150119 6.319137 9.605457 1.081645 33 H 3.233340 2.147390 6.160944 12.276308 3.145220 34 H 3.206457 4.975171 1.942035 8.178854 4.334237 35 H 5.083970 6.146749 3.322944 10.951601 6.147655 36 H 6.854837 8.906491 3.349886 7.715603 8.155450 37 H 6.854174 9.074213 4.072064 5.636175 8.050546 38 H 8.051625 10.284228 5.836264 3.489733 9.077083 39 H 6.624392 8.657101 4.892294 3.495329 7.464941 40 H 5.116474 7.191984 2.522985 5.650662 6.193212 41 H 4.220680 4.536698 4.938849 10.734994 4.603702 42 H 7.176384 6.293401 8.290120 14.946734 7.191805 43 H 6.756014 6.158012 7.454994 14.721721 7.036093 44 H 3.256077 3.965136 4.097909 10.996652 4.117077 45 H 2.505637 4.183675 2.765109 9.240772 3.738089 46 H 5.633489 6.950989 2.992133 9.638388 6.657043 47 H 6.632157 7.925062 3.468082 10.535671 7.739741 48 H 6.093885 6.953587 4.181056 11.328298 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969383 2.523619 1.504073 2.481474 17 C 7.207546 4.788050 4.820372 3.915443 4.674776 18 C 6.663416 4.388047 4.275890 3.671874 4.348122 19 C 10.363219 8.982039 8.942459 8.924287 9.262588 20 C 7.374445 5.370974 5.290829 4.935187 5.478706 21 C 8.360748 6.411543 6.534540 6.147676 6.770327 22 C 9.239594 7.494091 7.602971 7.346218 7.885103 23 C 9.244097 7.690569 7.641200 7.546569 7.933389 24 C 8.359639 6.847520 6.610523 6.601118 6.869893 25 C 7.383640 5.647297 5.354025 5.238793 5.560063 26 C 3.315882 2.517345 1.524932 2.537688 2.999556 27 C 3.720882 3.583575 2.533517 3.623670 3.667296 28 C 4.394317 4.725593 3.809221 4.771753 4.661050 29 C 4.718633 5.085633 4.353148 5.125934 5.099757 30 C 4.399860 4.398147 3.851319 4.424138 4.640655 31 C 3.705007 3.113844 2.564702 3.126796 3.619005 32 H 3.129434 4.454286 5.221558 6.625903 7.631913 33 H 1.081144 2.864366 3.580398 4.879150 5.915464 34 H 4.344719 2.648712 1.923964 2.492210 3.091434 35 H 4.927429 2.742120 2.169523 1.093772 2.155367 36 H 8.127184 5.746364 5.879657 4.951701 5.673928 37 H 8.601277 6.559592 6.823068 6.313072 7.049341 38 H 10.075622 8.354266 8.564265 8.277799 8.865032 39 H 8.610470 7.307326 6.953812 7.077696 7.211263 40 H 6.835763 5.160780 4.637878 4.613590 4.786168 41 H 3.990229 3.820514 2.723188 3.863753 3.820308 42 H 5.551922 6.133626 5.436981 6.177052 6.064179 43 H 5.055980 5.079276 4.700473 5.098558 5.353199 44 H 2.734000 1.091549 2.188624 2.822701 4.232413 45 H 3.304061 1.091520 2.178086 2.726735 4.173004 46 H 6.061658 4.221148 2.782395 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741725 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723013 3.030481 2.503265 3.718676 1.402651 22 C 5.979325 4.407761 3.774787 2.452799 2.424645 23 C 6.328260 5.208195 4.271680 1.429730 2.802108 24 C 5.543901 4.943373 3.764117 2.453886 2.424551 25 C 4.160130 3.762907 2.486296 3.720413 1.401997 26 C 3.865436 6.248524 5.762349 10.310599 6.773350 27 C 4.875123 7.242418 6.562525 10.548837 7.383018 28 C 6.130001 8.534818 7.915336 11.885301 8.763145 29 C 6.579081 8.991342 8.559665 12.932999 9.558444 30 C 5.873203 8.218323 7.969409 12.749340 9.103674 31 C 4.531129 6.856131 6.616175 11.506441 7.774181 32 H 6.739203 7.892366 7.007158 8.846674 7.095149 33 H 5.737072 7.636474 7.222890 11.284384 8.080431 34 H 2.451355 4.203043 3.188337 7.116478 3.797054 35 H 2.118916 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080458 2.214748 6.607005 2.939207 37 H 4.829256 2.744020 2.729614 4.584264 2.162367 38 H 6.867877 5.072474 4.649563 2.673110 3.408425 39 H 6.186138 5.882495 4.633886 2.675498 3.408149 40 H 3.779939 4.032002 2.685358 4.595206 2.151085 41 H 4.892654 7.141393 6.285172 9.786042 6.919144 42 H 7.643616 10.058197 9.636310 13.951346 10.629039 43 H 6.517487 8.776753 8.669512 13.641703 9.878477 44 H 3.392982 5.151516 5.020600 9.902090 6.142457 45 H 2.547954 3.918381 3.536905 8.147962 4.488106 46 H 2.767531 4.802922 4.192387 8.574529 5.087284 47 H 2.691523 4.483818 4.393683 9.426433 5.577415 48 H 3.436165 5.707986 5.404843 10.243095 6.527677 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044098 9.088129 9.048111 7.941218 6.728594 27 C 8.712923 9.623840 9.384618 8.164765 7.077451 28 C 10.096307 11.007787 10.744718 9.503123 8.439628 29 C 10.855135 11.866337 11.729837 10.542843 9.397990 30 C 10.334867 11.445724 11.471799 10.379198 9.145870 31 C 8.979928 10.114265 10.201104 9.160499 7.895956 32 H 7.857826 8.307035 8.049485 7.297350 6.790241 33 H 9.097082 10.058949 10.116479 9.211541 8.156662 34 H 5.123358 6.016241 5.864043 4.747896 3.558923 35 H 6.803954 8.074516 8.405416 7.547601 6.172037 36 H 2.933187 4.252978 5.274880 5.285302 4.288608 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266560 9.062854 8.692450 7.421063 6.435031 42 H 11.932653 12.932960 12.767778 11.560264 10.437066 43 H 11.063160 12.226250 12.335524 11.288833 10.022834 44 H 7.105379 8.265374 8.581990 7.805207 6.567983 45 H 5.426022 6.531235 6.837136 6.119677 4.926677 46 H 6.445123 7.430905 7.308489 6.148841 4.919219 47 H 6.777131 7.930992 8.083285 7.115127 5.804316 48 H 7.833740 8.935995 8.936170 7.821947 6.540025 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662982 5.659342 6.498413 7.268844 7.272447 33 H 3.142704 3.632309 4.046989 4.067661 3.625134 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999061 5.054661 4.101398 36 H 7.302290 8.318354 9.605451 10.031004 9.213102 37 H 8.343053 9.152874 10.522993 11.167879 10.523241 38 H 10.065575 10.646661 12.032757 12.861852 12.395191 39 H 8.167417 8.206758 9.491431 10.623755 10.601620 40 H 5.910726 6.143571 7.483065 8.490377 8.330096 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979118 4.917232 4.973658 4.041814 45 H 3.462085 4.492249 5.717550 6.138234 5.431569 46 H 3.323466 3.655331 4.737611 5.442787 5.225401 47 H 4.009568 4.729383 5.642828 5.963887 5.409973 48 H 2.667218 3.192921 3.930891 4.239362 3.851912 31 32 33 34 35 31 C 0.000000 32 H 6.520191 0.000000 33 H 3.129219 4.160563 0.000000 34 H 4.437011 4.965041 4.924317 0.000000 35 H 2.829779 7.123276 4.806224 3.493009 0.000000 36 H 7.853217 8.691305 8.563103 5.244603 5.204531 37 H 9.145327 8.307519 9.275640 5.649960 6.815984 38 H 11.047889 9.056129 10.900391 7.038775 8.943678 39 H 9.459612 7.360693 9.483834 5.034952 8.086728 40 H 7.139313 6.438364 7.566517 2.776345 5.629820 41 H 3.369205 5.305073 4.174137 3.167979 4.521602 42 H 3.390748 8.057225 4.834882 6.932912 6.062098 43 H 2.135870 8.064432 4.148548 6.558733 4.572882 44 H 2.799369 5.152823 2.701387 3.637386 2.573019 45 H 4.103266 4.585097 3.798312 2.551289 3.016216 46 H 4.249012 7.400540 6.235319 2.668202 3.062461 47 H 4.431188 8.584759 6.843715 3.903110 2.516863 48 H 3.068432 7.892881 5.739110 3.761151 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315936 0.000000 38 H 4.714947 2.459013 0.000000 39 H 6.299198 4.958233 4.302894 0.000000 40 H 4.759174 4.298849 4.957968 2.474824 0.000000 41 H 8.218410 8.817425 10.107309 7.361391 5.456738 42 H 11.093870 12.251138 13.933735 11.599978 9.509226 43 H 9.721996 11.168134 13.144404 11.563650 9.248798 44 H 6.043247 7.113452 9.072574 8.321517 6.124878 45 H 4.824379 5.521391 7.348680 6.694395 4.615331 46 H 5.814200 6.882559 8.457418 6.374076 4.037202 47 H 5.374118 6.966550 8.862226 7.532016 5.144447 48 H 6.704065 8.114122 9.926235 8.087101 5.700896 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973437 4.521666 0.000000 45 H 4.568170 7.197294 6.080686 1.773292 0.000000 46 H 3.496247 6.398242 6.060292 4.768121 4.402128 47 H 4.898808 6.878391 5.989542 4.921026 4.819254 48 H 3.556969 5.136670 4.548888 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730224180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1351 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2522 512. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000000868 -0.000000704 2 9 0.000000040 -0.000000059 -0.000000071 3 9 0.000000829 0.000001238 0.000000503 4 8 0.000000217 0.000000301 0.000000091 5 7 -0.000000544 0.000000306 0.000000392 6 7 -0.000000416 0.000000237 0.000000903 7 7 -0.000000817 0.000000499 0.000000980 8 7 0.000000162 -0.000000303 -0.000000375 9 7 -0.000000287 -0.000000313 0.000000003 10 6 -0.000000693 0.000000495 0.000000987 11 6 -0.000000341 0.000000591 0.000000728 12 6 -0.000000432 -0.000000126 0.000000174 13 6 0.000000116 0.000000080 0.000000041 14 6 0.000000252 -0.000000164 -0.000000287 15 6 0.000000635 -0.000000028 -0.000000517 16 6 -0.000000132 -0.000000360 -0.000000483 17 6 -0.000000230 -0.000000889 -0.000000722 18 6 -0.000000194 -0.000000634 -0.000000241 19 6 -0.000000552 -0.000000215 -0.000000325 20 6 -0.000000145 -0.000000511 -0.000000463 21 6 -0.000000399 -0.000000831 -0.000000304 22 6 -0.000000258 -0.000000830 -0.000000369 23 6 -0.000000183 -0.000000445 -0.000000172 24 6 -0.000000033 -0.000000163 0.000000100 25 6 0.000000111 -0.000000250 -0.000000173 26 6 0.000000268 0.000000364 0.000000133 27 6 0.000000501 0.000000691 0.000000255 28 6 0.000000618 0.000000929 0.000000355 29 6 0.000000601 0.000000810 0.000000304 30 6 0.000000401 0.000000485 0.000000135 31 6 0.000000209 0.000000273 0.000000060 32 1 -0.000000788 0.000000603 0.000001174 33 1 -0.000000434 0.000000372 0.000000761 34 1 0.000000120 0.000000148 0.000000045 35 1 0.000000163 -0.000000301 -0.000000395 36 1 -0.000000359 -0.000001138 -0.000000762 37 1 -0.000000609 -0.000001029 -0.000000512 38 1 -0.000000663 -0.000000921 -0.000000415 39 1 0.000000083 0.000000132 -0.000000032 40 1 0.000000202 -0.000000002 -0.000000196 41 1 0.000000514 0.000000784 0.000000322 42 1 0.000000712 0.000000998 0.000000375 43 1 0.000000347 0.000000390 0.000000098 44 1 -0.000000393 -0.000000129 0.000000155 45 1 -0.000000422 -0.000000228 0.000000153 46 1 0.000000737 0.000000118 -0.000000453 47 1 0.000000738 -0.000000234 -0.000000778 48 1 0.000000774 0.000000132 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001238 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000046 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 57 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00170 0.00250 0.00297 0.00337 0.00665 Eigenvalues --- 0.00808 0.00971 0.01383 0.01587 0.01650 Eigenvalues --- 0.01797 0.01884 0.02010 0.02060 0.02069 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02182 Eigenvalues --- 0.02194 0.02204 0.02209 0.02226 0.02233 Eigenvalues --- 0.02250 0.02253 0.02265 0.02271 0.02366 Eigenvalues --- 0.02417 0.02464 0.02539 0.03110 0.04404 Eigenvalues --- 0.04679 0.04791 0.05145 0.05358 0.05555 Eigenvalues --- 0.05616 0.05948 0.06451 0.06594 0.07271 Eigenvalues --- 0.07316 0.08290 0.08698 0.09661 0.12698 Eigenvalues --- 0.14648 0.15517 0.15808 0.15912 0.15961 Eigenvalues --- 0.15994 0.15999 0.16005 0.16006 0.16014 Eigenvalues --- 0.16048 0.16110 0.16146 0.16697 0.18550 Eigenvalues --- 0.19096 0.19855 0.20960 0.21837 0.21936 Eigenvalues --- 0.22147 0.22847 0.22984 0.23432 0.23649 Eigenvalues --- 0.23920 0.24561 0.24749 0.24871 0.24955 Eigenvalues --- 0.25038 0.25125 0.25184 0.25885 0.26800 Eigenvalues --- 0.27716 0.29175 0.29614 0.30466 0.31104 Eigenvalues --- 0.31999 0.33186 0.33845 0.34457 0.34532 Eigenvalues --- 0.34617 0.34708 0.34804 0.35010 0.35335 Eigenvalues --- 0.35417 0.35462 0.35496 0.35503 0.35513 Eigenvalues --- 0.35689 0.35880 0.36029 0.36123 0.36423 Eigenvalues --- 0.38348 0.39370 0.40910 0.41683 0.42417 Eigenvalues --- 0.42996 0.44413 0.45381 0.46202 0.46604 Eigenvalues --- 0.46848 0.46882 0.47158 0.47612 0.47849 Eigenvalues --- 0.48019 0.49079 0.50034 0.50545 0.52655 Eigenvalues --- 0.53361 0.53665 0.54485 0.55916 0.59183 Eigenvalues --- 0.63204 0.66915 1.26112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.98816361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69847250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R18 2.93743 -0.00000 0.00000 0.00000 0.00000 2.93744 R19 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 -0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 -0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10655 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91228 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 -0.00000 0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.88959 -0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 0.00000 0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A38 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 -0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 -0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 -0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98959 -0.00000 0.00000 -0.00000 -0.00000 1.98959 A46 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A47 2.20513 0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09318 0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 -0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 0.00000 0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A57 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A58 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A59 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 0.00000 0.00000 0.00000 2.14172 A68 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08552 -0.00000 0.00000 -0.00000 -0.00000 2.08552 A71 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A72 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A73 2.07603 -0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13569 0.00000 0.00000 -0.00000 -0.00000 2.13569 A75 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A76 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A79 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A80 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08048 A81 2.08406 -0.00000 0.00000 -0.00000 -0.00000 2.08406 A82 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A83 2.14752 -0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14355 -0.00000 0.00000 -0.00000 -0.00000 3.14355 D1 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D2 3.11722 -0.00000 0.00000 -0.00001 -0.00001 3.11721 D3 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D4 -3.10997 -0.00000 0.00000 -0.00001 -0.00001 -3.10998 D5 1.23881 0.00000 0.00000 -0.00000 -0.00000 1.23880 D6 -0.86812 -0.00000 0.00000 -0.00001 -0.00001 -0.86813 D7 -2.96494 -0.00000 0.00000 -0.00001 -0.00001 -2.96494 D8 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D9 3.11199 -0.00000 0.00000 0.00000 0.00000 3.11199 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13732 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D12 -3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D13 0.04041 0.00000 0.00000 -0.00000 -0.00000 0.04041 D14 -1.58115 -0.00000 0.00000 -0.00002 -0.00002 -1.58117 D15 2.55533 -0.00000 0.00000 -0.00003 -0.00003 2.55530 D16 0.51489 -0.00000 0.00000 -0.00003 -0.00003 0.51486 D17 1.52086 -0.00000 0.00000 -0.00002 -0.00002 1.52084 D18 -0.62585 -0.00000 0.00000 -0.00002 -0.00002 -0.62587 D19 -2.66629 -0.00000 0.00000 -0.00002 -0.00002 -2.66631 D20 -0.00052 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D21 3.13352 0.00000 0.00000 0.00000 0.00000 3.13352 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00188 D23 -3.13579 0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D25 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D26 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D27 -3.12410 0.00000 0.00000 0.00001 0.00001 -3.12409 D28 0.01320 0.00000 0.00000 -0.00000 -0.00000 0.01320 D29 3.13934 0.00000 0.00000 0.00000 0.00000 3.13935 D30 0.90066 -0.00000 0.00000 -0.00001 -0.00001 0.90065 D31 3.01797 -0.00000 0.00000 -0.00001 -0.00001 3.01796 D32 -1.15157 -0.00000 0.00000 -0.00001 -0.00001 -1.15159 D33 3.03364 -0.00000 0.00000 -0.00001 -0.00001 3.03363 D34 -1.13225 -0.00000 0.00000 -0.00001 -0.00001 -1.13225 D35 0.98140 -0.00000 0.00000 -0.00001 -0.00001 0.98139 D36 -1.16204 0.00000 0.00000 -0.00001 -0.00001 -1.16205 D37 0.95526 0.00000 0.00000 -0.00001 -0.00001 0.95525 D38 3.06890 0.00000 0.00000 -0.00001 -0.00001 3.06890 D39 -1.04697 0.00000 0.00000 -0.00001 -0.00001 -1.04698 D40 1.08286 -0.00000 0.00000 -0.00001 -0.00001 1.08286 D41 -3.13668 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D42 3.12242 -0.00000 0.00000 -0.00001 -0.00001 3.12241 D43 -1.03093 -0.00000 0.00000 -0.00001 -0.00001 -1.03093 D44 1.03271 0.00000 0.00000 -0.00001 -0.00001 1.03271 D45 1.01590 0.00000 0.00000 -0.00001 -0.00001 1.01589 D46 -3.13745 -0.00000 0.00000 -0.00001 -0.00001 -3.13746 D47 -1.07381 0.00000 0.00000 -0.00000 -0.00000 -1.07382 D48 -0.01765 0.00000 0.00000 0.00000 0.00000 -0.01765 D49 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D50 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06558 D51 -1.05963 -0.00000 0.00000 0.00000 0.00000 -1.05963 D52 -2.11445 0.00000 0.00000 0.00000 0.00000 -2.11444 D53 1.04353 0.00000 0.00000 0.00000 0.00000 1.04353 D54 1.00394 0.00000 0.00000 -0.00000 -0.00000 1.00394 D55 3.10010 0.00000 0.00000 -0.00000 -0.00000 3.10009 D56 -1.09069 0.00000 0.00000 -0.00000 -0.00000 -1.09069 D57 -1.13614 -0.00000 0.00000 -0.00000 -0.00000 -1.13615 D58 0.96001 -0.00000 0.00000 -0.00000 -0.00000 0.96001 D59 3.05241 -0.00000 0.00000 -0.00000 -0.00000 3.05241 D60 3.08242 0.00000 0.00000 -0.00000 -0.00000 3.08241 D61 -1.10462 0.00000 0.00000 -0.00000 -0.00000 -1.10462 D62 0.98779 0.00000 0.00000 -0.00000 -0.00000 0.98778 D63 2.35783 0.00000 0.00000 0.00004 0.00004 2.35786 D64 -0.81094 0.00000 0.00000 0.00003 0.00003 -0.81091 D65 -1.77552 0.00000 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0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.001235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962266 7.976428 6.689515 2 9 0 -2.018753 10.803933 2.789799 3 9 0 2.369875 9.382471 -0.061253 4 8 0 1.086269 8.435717 4.455813 5 7 0 1.114173 11.200262 5.100160 6 7 0 2.096288 10.928742 5.985936 7 7 0 2.723726 12.599093 4.592858 8 7 0 -0.483932 7.381208 6.490538 9 7 0 3.759270 4.203598 11.984454 10 6 0 3.035004 11.792240 5.640035 11 6 0 1.507126 12.193427 4.279031 12 6 0 -0.113055 10.439067 5.103833 13 6 0 -0.055381 9.197372 4.170504 14 6 0 -1.348511 8.336364 4.371880 15 6 0 -1.354773 7.108764 3.451419 16 6 0 -1.468047 7.891198 5.803583 17 6 0 -2.180936 7.281004 8.049376 18 6 0 -0.860362 7.035502 7.770724 19 6 0 2.978649 4.687991 11.271733 20 6 0 0.126794 6.442311 8.683738 21 6 0 -0.106264 6.378146 10.065404 22 6 0 0.822667 5.802326 10.916468 23 6 0 2.016660 5.281974 10.396583 24 6 0 2.264954 5.349472 9.019038 25 6 0 1.326743 5.924663 8.176040 26 6 0 0.058429 9.651184 2.719118 27 6 0 1.176140 9.303329 1.958979 28 6 0 1.283444 9.733278 0.644808 29 6 0 0.309802 10.510780 0.036317 30 6 0 -0.809807 10.865630 0.782228 31 6 0 -0.914506 10.434897 2.094900 32 1 0 3.977126 11.845114 6.168776 33 1 0 0.882232 12.584799 3.488332 34 1 0 0.932552 8.015376 5.323111 35 1 0 -2.212067 8.964425 4.134923 36 1 0 -2.731019 7.073077 8.955777 37 1 0 -1.014193 6.798629 10.485687 38 1 0 0.635750 5.759827 11.984123 39 1 0 3.189501 4.948694 8.617327 40 1 0 1.514732 5.971276 7.109278 41 1 0 1.956918 8.699785 2.404489 42 1 0 0.428924 10.828493 -0.993377 43 1 0 -1.603652 11.471450 0.359221 44 1 0 -0.937704 11.093545 4.815577 45 1 0 -0.268804 10.114819 6.134377 46 1 0 -0.466727 6.498859 3.631492 47 1 0 -2.242613 6.497915 3.634922 48 1 0 -1.359737 7.414558 2.402361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908440 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646613 4.245611 4.790394 0.000000 5 N 5.434750 3.912809 5.614387 2.838780 0.000000 6 N 5.899164 5.211951 6.247744 3.094606 1.350137 7 N 7.622041 5.381889 5.668565 4.475908 2.191973 8 N 2.556564 5.269364 7.421270 2.778062 4.367180 9 N 9.351452 12.707936 13.185226 9.040807 10.165792 10 C 7.185337 5.885665 6.225277 4.057856 2.081224 11 C 6.600680 4.071895 5.242507 3.785335 1.347235 12 C 4.086194 3.019861 5.827474 2.423163 1.444133 13 C 4.035604 2.888289 4.880973 1.401744 2.498737 14 C 2.846962 3.006842 5.879915 2.438251 3.846702 15 C 3.717814 3.812202 5.601929 2.954369 5.055136 16 C 1.739203 4.227315 7.165881 2.938966 4.255887 17 C 1.715608 6.332494 9.534587 4.992163 5.908993 18 C 2.544082 6.352366 8.791050 4.091285 5.326905 19 C 8.191764 11.589736 12.281910 8.005206 9.163746 20 C 3.984059 7.639741 9.494779 4.771752 6.037801 21 C 4.701901 8.728094 10.849259 6.092885 7.028222 22 C 6.076147 9.956530 11.649964 6.981712 7.940537 23 C 6.766989 10.229357 11.238558 6.790027 7.993291 24 C 6.296936 9.322269 9.936185 5.633580 7.135379 25 C 4.981475 8.000700 8.994307 4.494809 6.110496 26 C 5.262458 2.376660 3.625666 2.355828 3.030445 27 C 6.423787 3.626213 2.347894 2.644807 3.670043 28 C 7.592829 4.080661 1.342357 4.030669 4.693704 29 C 7.835459 3.617979 2.350851 4.943756 5.173481 30 C 6.919293 2.344291 3.608545 4.795291 4.739011 31 C 5.598918 1.355889 4.067402 3.684255 3.705795 32 H 7.961975 6.960755 6.889204 4.786991 3.123183 33 H 6.801825 3.474931 5.006750 4.265271 2.137459 34 H 4.127733 4.785804 5.738138 0.975972 3.197842 35 H 2.839873 2.287033 6.227106 3.355819 4.122441 36 H 2.450604 7.241954 10.614106 6.056249 6.832638 37 H 4.426412 8.733745 11.373923 6.591767 7.273803 38 H 6.774357 10.817809 12.697316 8.002426 8.787273 39 H 7.122350 9.765747 9.779976 5.822466 7.467232 40 H 4.923448 7.382275 7.986491 3.646632 5.615985 41 H 6.563769 4.514628 2.591617 2.244034 3.772168 42 H 8.869119 4.506013 2.593670 5.987583 6.143205 43 H 7.357556 2.554525 4.508830 5.764843 5.471437 44 H 4.162561 2.314372 6.136068 3.360052 2.074265 45 H 3.483623 3.837108 6.773831 2.733712 2.039709 46 H 4.214549 4.653052 5.477034 2.615860 5.172951 47 H 3.469069 4.393875 6.577037 3.938324 5.960453 48 H 4.611235 3.474517 4.883859 3.352965 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415558 6.412222 0.000000 9 N 9.163802 11.233537 7.634466 0.000000 10 C 1.321539 1.358118 5.706441 9.917847 0.000000 11 C 2.204555 1.320291 5.657961 11.326210 2.085112 12 C 2.428803 3.601963 3.378018 10.060761 3.468265 13 C 3.305014 4.412882 2.977359 10.027320 4.294571 14 C 4.603502 5.899390 2.479624 10.055866 5.724203 15 C 5.738103 6.934029 3.173144 10.363692 6.781971 16 C 4.686620 6.418808 1.304025 8.895302 5.960063 17 C 5.988189 8.017811 2.306477 7.761527 7.304943 18 C 5.204282 7.341530 1.378436 6.864124 6.506939 19 C 8.225884 10.356538 6.488660 1.162745 9.065845 20 C 5.593309 7.834879 2.462649 5.394575 6.807610 21 C 6.496245 8.755443 3.732081 4.832573 7.665759 22 C 7.225815 9.476187 4.877389 3.510008 8.283372 23 C 7.165621 9.366077 5.090867 2.592473 8.126828 24 C 6.352668 8.506382 4.251780 3.512791 7.315729 25 C 5.516299 7.703166 2.870711 4.835625 6.616490 26 C 4.056738 4.393732 4.435151 11.367447 4.687843 27 C 4.439034 4.493818 5.194749 11.540795 4.816661 28 C 5.533308 5.086689 6.544342 12.856696 5.679752 29 C 6.226089 5.563286 7.216731 13.944079 6.361644 30 C 5.960533 5.478290 6.695685 13.811191 6.264142 31 C 4.944586 4.915310 5.369549 12.588747 5.478047 32 H 2.100172 2.150119 6.319100 9.605328 1.081645 33 H 3.233340 2.147390 6.160926 12.276236 3.145220 34 H 3.206450 4.975142 1.942031 8.178843 4.334218 35 H 5.083966 6.146753 3.322943 10.951596 6.147654 36 H 6.854852 8.906523 3.349888 7.715610 8.155468 37 H 6.854245 9.074296 4.072075 5.636172 8.050620 38 H 8.051652 10.284260 5.836269 3.489731 9.077108 39 H 6.624221 8.656899 4.892286 3.495332 7.464734 40 H 5.116304 7.191800 2.522975 5.650661 6.193022 41 H 4.220715 4.536690 4.938846 10.734984 4.603727 42 H 7.176417 6.293422 8.290119 14.946722 7.191843 43 H 6.756035 6.158040 7.454992 14.721706 7.036123 44 H 3.256072 3.965142 4.097908 10.996623 4.117076 45 H 2.505626 4.183674 2.765097 9.240741 3.738082 46 H 5.633499 6.950977 2.992153 9.638425 6.657045 47 H 6.632160 7.925058 3.468099 10.535708 7.739741 48 H 6.093899 6.953585 4.181070 11.328327 6.997169 11 12 13 14 15 11 C 0.000000 12 C 2.526472 0.000000 13 C 3.380762 1.554425 0.000000 14 C 4.800022 2.546265 1.566547 0.000000 15 C 5.893149 3.919598 2.562769 1.534369 0.000000 16 C 5.448402 2.969392 2.523621 1.504073 2.481474 17 C 7.207579 4.788081 4.820384 3.915443 4.674764 18 C 6.663415 4.388055 4.275893 3.671875 4.348127 19 C 10.363147 8.982010 8.942444 8.924287 9.262613 20 C 7.374422 5.370969 5.290826 4.935188 5.478720 21 C 8.360779 6.411576 6.534560 6.147683 6.770331 22 C 9.239601 7.494110 7.602983 7.346224 7.885112 23 C 9.244038 7.690546 7.641188 7.546570 7.933413 24 C 8.359526 6.847461 6.610489 6.601115 6.869928 25 C 7.383537 5.647240 5.353990 5.238790 5.560096 26 C 3.315878 2.517346 1.524932 2.537687 2.999551 27 C 3.720868 3.583577 2.533518 3.623668 3.667289 28 C 4.394308 4.725594 3.809222 4.771752 4.661043 29 C 4.718634 5.085633 4.353148 5.125933 5.099749 30 C 4.399871 4.398146 3.851319 4.424137 4.640647 31 C 3.705018 3.113843 2.564702 3.126794 3.618997 32 H 3.129434 4.454285 5.221565 6.625901 7.631919 33 H 1.081143 2.864368 3.580383 4.879147 5.915447 34 H 4.344692 2.648708 1.923962 2.492212 3.091445 35 H 4.927435 2.742117 2.169521 1.093772 2.155367 36 H 8.127226 5.746399 5.879669 4.951700 5.673913 37 H 8.601364 6.559664 6.823110 6.313085 7.049335 38 H 10.075661 8.354304 8.564288 8.277807 8.865036 39 H 8.610305 7.307237 6.953759 7.077689 7.211307 40 H 6.835606 5.160683 4.637816 4.613583 4.786217 41 H 3.990208 3.820517 2.723187 3.863750 3.820302 42 H 5.551923 6.133625 5.436982 6.177051 6.064170 43 H 5.055996 5.079275 4.700473 5.098558 5.353191 44 H 2.734011 1.091549 2.188627 2.822707 4.232417 45 H 3.304065 1.091520 2.178085 2.726731 4.173003 46 H 6.061642 4.221150 2.782393 2.168442 1.092262 47 H 6.849399 4.714381 3.515380 2.173113 1.093192 48 H 5.880338 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741725 6.612762 5.701393 0.000000 20 C 3.596955 2.536028 1.469676 4.231835 0.000000 21 C 4.723018 3.030476 2.503265 3.718675 1.402652 22 C 5.979327 4.407759 3.774787 2.452797 2.424645 23 C 6.328261 5.208197 4.271681 1.429729 2.802109 24 C 5.543899 4.943379 3.764118 2.453886 2.424552 25 C 4.160128 3.762913 2.486297 3.720412 1.401997 26 C 3.865438 6.248533 5.762351 10.310586 6.773348 27 C 4.875123 7.242423 6.562526 10.548827 7.383017 28 C 6.130001 8.534822 7.915337 11.885292 8.763144 29 C 6.579082 8.991348 8.559666 12.932988 9.558443 30 C 5.873205 8.218332 7.969411 12.749327 9.103672 31 C 4.531131 6.856141 6.616177 11.506427 7.774178 32 H 6.739194 7.892368 7.007131 8.846555 7.095095 33 H 5.737081 7.636515 7.222895 11.284320 8.080415 34 H 2.451357 4.203050 3.188338 7.116467 3.797051 35 H 2.118916 4.261199 4.332077 9.806399 5.702898 36 H 3.492957 1.080458 2.214751 6.607011 2.939212 37 H 4.829264 2.744009 2.729615 4.584261 2.162368 38 H 6.867881 5.072468 4.649563 2.673109 3.408425 39 H 6.186133 5.882502 4.633886 2.675499 3.408149 40 H 3.779935 4.032013 2.685360 4.595205 2.151086 41 H 4.892652 7.141395 6.285172 9.786033 6.919142 42 H 7.643616 10.058202 9.636311 13.951336 10.629037 43 H 6.517490 8.776763 8.669515 13.641690 9.878475 44 H 3.393000 5.151558 5.020616 9.902065 6.142459 45 H 2.547960 3.918415 3.536914 8.147934 4.488102 46 H 2.767531 4.802911 4.192394 8.574563 5.087303 47 H 2.691519 4.483796 4.393685 9.426467 5.577430 48 H 3.436165 5.707975 5.404848 10.243121 6.527691 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044117 9.088142 9.048101 7.941188 6.728564 27 C 8.712943 9.623855 9.384611 8.164736 7.077422 28 C 10.096327 11.007802 10.744711 9.503096 8.439601 29 C 10.855153 11.866350 11.729829 10.542816 9.397964 30 C 10.334885 11.445735 11.471790 10.379171 9.145844 31 C 8.979946 10.114275 10.201093 9.160469 7.895928 32 H 7.857831 8.307014 8.049384 7.297183 6.790094 33 H 9.097117 10.058962 10.116428 9.211438 8.156569 34 H 5.123378 6.016254 5.864034 4.747864 3.558886 35 H 6.803958 8.074518 8.405413 7.547594 6.172030 36 H 2.933179 4.252976 5.274887 5.285316 4.288622 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157671 3.407995 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148748 40 H 3.395858 3.873267 3.396092 2.143981 1.084201 41 H 8.266580 9.062869 8.692443 7.421033 6.435000 42 H 11.932671 12.932973 12.767770 11.560238 10.437041 43 H 11.063177 12.226261 12.335514 11.288806 10.022810 44 H 7.105417 8.265397 8.581973 7.805157 6.567935 45 H 5.426059 6.531256 6.837115 6.119618 4.926618 46 H 6.445132 7.430920 7.308521 6.148887 4.919263 47 H 6.777125 7.930996 8.083314 7.115179 5.804366 48 H 7.833746 8.936006 8.936194 7.821980 6.540056 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383863 1.391340 0.000000 31 C 1.396588 2.381118 2.725072 2.396341 1.385496 32 H 5.663007 5.659380 6.498461 7.268890 7.272484 33 H 3.142680 3.632265 4.046946 4.067633 3.625126 34 H 3.196989 3.610476 4.996081 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302299 8.318359 9.605456 10.031010 9.213111 37 H 8.343092 9.152914 10.523032 11.167917 10.523279 38 H 10.065599 10.646687 12.032784 12.861877 12.395214 39 H 8.167368 8.206708 9.491383 10.623709 10.601575 40 H 5.910672 6.143516 7.483015 8.490331 8.330051 41 H 2.146722 1.082755 2.148989 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165285 1.084501 44 H 2.732733 3.979116 4.917229 4.973652 4.041808 45 H 3.462085 4.492251 5.717552 6.138232 5.431565 46 H 3.323458 3.655320 4.737599 5.442775 5.225390 47 H 4.009563 4.729377 5.642821 5.963880 5.409966 48 H 2.667213 3.192916 3.930885 4.239353 3.851902 31 32 33 34 35 31 C 0.000000 32 H 6.520218 0.000000 33 H 3.129217 4.160563 0.000000 34 H 4.437010 4.965025 4.924285 0.000000 35 H 2.829779 7.123274 4.806233 3.493009 0.000000 36 H 7.853228 8.691313 8.563155 5.244611 5.204531 37 H 9.145365 8.307587 9.275731 5.649999 6.815995 38 H 11.047910 9.056146 10.900435 7.038798 8.943682 39 H 9.459565 7.360459 9.483680 5.034900 8.086716 40 H 7.139265 6.438160 7.566373 2.776269 5.629809 41 H 3.369205 5.305110 4.174087 3.167980 4.521601 42 H 3.390748 8.057275 4.834854 6.932913 6.062099 43 H 2.135870 8.064467 4.148553 6.558733 4.572884 44 H 2.799365 5.152820 2.701405 3.637386 2.573022 45 H 4.103262 4.585087 3.798321 2.551288 3.016205 46 H 4.249003 7.400546 6.235291 2.668217 3.062461 47 H 4.431181 8.584760 6.843705 3.903119 2.516864 48 H 3.068422 7.892896 5.739089 3.761163 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315910 0.000000 38 H 4.714938 2.459010 0.000000 39 H 6.299215 4.958233 4.302894 0.000000 40 H 4.759193 4.298850 4.957967 2.474821 0.000000 41 H 8.218413 8.817464 10.107336 7.361338 5.456677 42 H 11.093875 12.251176 13.933760 11.599933 9.509182 43 H 9.722007 11.168171 13.144425 11.563606 9.248756 44 H 6.043294 7.113529 9.072616 8.321438 6.124797 45 H 4.824417 5.521469 7.348722 6.694308 4.615233 46 H 5.814185 6.882556 8.457427 6.374133 4.037266 47 H 5.374090 6.966522 8.862218 7.532085 5.144525 48 H 6.704050 8.114120 9.926242 8.087142 5.700939 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463438 5.973431 4.521660 0.000000 45 H 4.568175 7.197293 6.080682 1.773292 0.000000 46 H 3.496237 6.398229 6.060282 4.768125 4.402132 47 H 4.898802 6.878384 5.989536 4.921031 4.819252 48 H 3.556967 5.136662 4.548877 4.420030 4.733866 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301954 0.0722035 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2735347362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000011 -0.000019 0.000025 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3098 760. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3636 721. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 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 -0.000000683 -0.000000864 -0.000000518 2 9 0.000000113 -0.000000140 -0.000000236 3 9 0.000001134 0.000001154 0.000000284 4 8 0.000000769 0.000000191 -0.000000357 5 7 -0.000001188 0.000000600 0.000000281 6 7 -0.000000502 0.000000498 0.000000424 7 7 -0.000000147 0.000000974 0.000001362 8 7 -0.000000565 -0.000000147 -0.000000729 9 7 -0.000000486 -0.000000232 -0.000000202 10 6 -0.000000306 0.000000417 0.000000916 11 6 -0.000001079 -0.000000791 0.000001295 12 6 0.000000219 -0.000000738 -0.000000090 13 6 -0.000000590 0.000001481 0.000000053 14 6 0.000000218 -0.000000455 -0.000000570 15 6 0.000000712 -0.000000152 -0.000000405 16 6 0.000001144 -0.000000495 -0.000000105 17 6 -0.000000225 -0.000000595 -0.000000970 18 6 -0.000000053 -0.000000763 -0.000000188 19 6 0.000000326 -0.000000754 0.000000462 20 6 -0.000000154 -0.000000572 0.000000050 21 6 -0.000000508 -0.000000627 -0.000001045 22 6 -0.000000320 -0.000000742 -0.000000400 23 6 -0.000000638 -0.000000247 0.000000070 24 6 -0.000000130 -0.000000084 -0.000000520 25 6 -0.000000172 -0.000000169 -0.000000303 26 6 0.000000493 0.000000056 0.000000146 27 6 0.000000470 0.000000681 0.000000391 28 6 0.000000110 0.000001134 0.000000724 29 6 0.000000784 0.000000706 0.000000099 30 6 0.000000349 0.000000432 0.000000271 31 6 0.000000079 0.000000609 0.000000148 32 1 -0.000000708 0.000000681 0.000001174 33 1 -0.000000537 0.000000570 0.000000612 34 1 -0.000000018 -0.000000106 0.000000602 35 1 0.000000062 -0.000000261 -0.000000389 36 1 -0.000000153 -0.000001215 -0.000000792 37 1 -0.000000495 -0.000001016 -0.000000546 38 1 -0.000000557 -0.000000965 -0.000000291 39 1 0.000000239 0.000000006 0.000000056 40 1 0.000000129 -0.000000003 -0.000000122 41 1 0.000000581 0.000000798 0.000000307 42 1 0.000000724 0.000000980 0.000000389 43 1 0.000000310 0.000000389 0.000000130 44 1 -0.000000378 -0.000000157 0.000000039 45 1 -0.000000510 -0.000000078 0.000000218 46 1 0.000000681 0.000000171 -0.000000513 47 1 0.000000657 -0.000000288 -0.000000788 48 1 0.000000798 0.000000126 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000767 RMS 0.000000163 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 58 DE= 3.68D-11 DEPred=-2.00D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00251 0.00301 0.00344 0.00632 Eigenvalues --- 0.00795 0.00970 0.01407 0.01558 0.01625 Eigenvalues --- 0.01798 0.01885 0.02008 0.02062 0.02068 Eigenvalues --- 0.02129 0.02141 0.02166 0.02177 0.02186 Eigenvalues --- 0.02193 0.02203 0.02210 0.02226 0.02232 Eigenvalues --- 0.02250 0.02252 0.02267 0.02273 0.02351 Eigenvalues --- 0.02398 0.02474 0.02544 0.03107 0.04403 Eigenvalues --- 0.04667 0.04862 0.05097 0.05347 0.05556 Eigenvalues --- 0.05605 0.05934 0.06403 0.06588 0.07201 Eigenvalues --- 0.07275 0.08294 0.08701 0.09638 0.12641 Eigenvalues --- 0.14690 0.15438 0.15790 0.15918 0.15970 Eigenvalues --- 0.15987 0.15998 0.16005 0.16007 0.16014 Eigenvalues --- 0.16054 0.16111 0.16144 0.16720 0.18564 Eigenvalues --- 0.19122 0.19631 0.20970 0.21807 0.22114 Eigenvalues --- 0.22133 0.22908 0.23104 0.23363 0.23653 Eigenvalues --- 0.23887 0.24292 0.24664 0.24865 0.24916 Eigenvalues --- 0.25048 0.25129 0.25195 0.25879 0.26753 Eigenvalues --- 0.27661 0.29185 0.29654 0.30390 0.31002 Eigenvalues --- 0.31909 0.33160 0.34027 0.34446 0.34537 Eigenvalues --- 0.34627 0.34681 0.34811 0.34966 0.35342 Eigenvalues --- 0.35417 0.35461 0.35465 0.35497 0.35517 Eigenvalues --- 0.35685 0.35876 0.36026 0.36187 0.36458 Eigenvalues --- 0.38415 0.39274 0.41168 0.41938 0.42414 Eigenvalues --- 0.42878 0.44374 0.45383 0.45792 0.46484 Eigenvalues --- 0.46542 0.46898 0.47198 0.47594 0.47870 Eigenvalues --- 0.48016 0.48938 0.50079 0.50353 0.51686 Eigenvalues --- 0.52857 0.53556 0.54243 0.55870 0.59086 Eigenvalues --- 0.63273 0.66881 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.61759663D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33596 0.66404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 -0.00000 0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 -0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04306 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93744 -0.00000 -0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 -0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 -0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 -0.00000 0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 -0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 -0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 -0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 -0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 0.00000 2.05084 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 -0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 -0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 -0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 -0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 0.00000 1.86149 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10655 0.00000 0.00000 0.00000 0.00000 2.10655 A5 2.26267 -0.00000 -0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 -0.00000 -0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 0.00000 -0.00000 0.00000 0.00000 1.96193 A9 2.01219 -0.00000 -0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15018 0.00000 -0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91228 0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 -0.00000 -0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A27 1.94549 0.00000 0.00000 0.00000 0.00000 1.94549 A28 1.92905 -0.00000 -0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 -0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90310 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A35 1.93055 -0.00000 -0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 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0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.276993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962255 7.976449 6.689521 2 9 0 -2.018756 10.803919 2.789792 3 9 0 2.369895 9.382490 -0.061241 4 8 0 1.086276 8.435722 4.455817 5 7 0 1.114155 11.200274 5.100159 6 7 0 2.096286 10.928752 5.985917 7 7 0 2.723686 12.599131 4.592855 8 7 0 -0.483929 7.381199 6.490536 9 7 0 3.759253 4.203555 11.984448 10 6 0 3.034988 11.792265 5.640015 11 6 0 1.507085 12.193454 4.279039 12 6 0 -0.113063 10.439064 5.103833 13 6 0 -0.055379 9.197372 4.170504 14 6 0 -1.348504 8.336355 4.371877 15 6 0 -1.354752 7.108751 3.451421 16 6 0 -1.468041 7.891195 5.803582 17 6 0 -2.180925 7.281027 8.049383 18 6 0 -0.860356 7.035508 7.770726 19 6 0 2.978637 4.687958 11.271729 20 6 0 0.126796 6.442309 8.683739 21 6 0 -0.106239 6.378191 10.065410 22 6 0 0.822687 5.802360 10.916474 23 6 0 2.016653 5.281952 10.396581 24 6 0 2.264924 5.349405 9.019029 25 6 0 1.326718 5.924606 8.176033 26 6 0 0.058435 9.651185 2.719120 27 6 0 1.176152 9.303339 1.958987 28 6 0 1.283458 9.733289 0.644816 29 6 0 0.309813 10.510783 0.036320 30 6 0 -0.809802 10.865624 0.782226 31 6 0 -0.914504 10.434892 2.094897 32 1 0 3.977117 11.845143 6.168743 33 1 0 0.882175 12.584833 3.488355 34 1 0 0.932557 8.015378 5.323114 35 1 0 -2.212063 8.964408 4.134914 36 1 0 -2.731005 7.073110 8.955789 37 1 0 -1.014145 6.798719 10.485698 38 1 0 0.635788 5.759897 11.984134 39 1 0 3.189450 4.948584 8.617314 40 1 0 1.514689 5.971185 7.109266 41 1 0 1.956933 8.699801 2.404500 42 1 0 0.428938 10.828496 -0.993374 43 1 0 -1.603650 11.471439 0.359216 44 1 0 -0.937719 11.093534 4.815578 45 1 0 -0.268810 10.114817 6.134378 46 1 0 -0.466703 6.498853 3.631501 47 1 0 -2.242589 6.497897 3.634922 48 1 0 -1.359713 7.414542 2.402362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908428 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434725 3.912803 5.614381 2.838786 0.000000 6 N 5.899151 5.211945 6.247712 3.094596 1.350138 7 N 7.622015 5.381875 5.668558 4.475920 2.191973 8 N 2.556564 5.269366 7.421271 2.778065 4.367191 9 N 9.351452 12.707946 13.185230 9.040815 10.165828 10 C 7.185321 5.885655 6.225246 4.057855 2.081225 11 C 6.600648 4.071882 5.242517 3.785351 1.347234 12 C 4.086168 3.019863 5.827472 2.423163 1.444133 13 C 4.035595 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717830 3.812207 5.601935 2.954366 5.055136 16 C 1.739205 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332485 9.534586 4.992158 5.908974 18 C 2.544082 6.352364 8.791050 4.091284 5.326904 19 C 8.191765 11.589745 12.281914 8.005213 9.163778 20 C 3.984060 7.639742 9.494779 4.771753 6.037811 21 C 4.701903 8.728082 10.849245 6.092870 7.028198 22 C 6.076149 9.956523 11.649953 6.981702 7.940525 23 C 6.766989 10.229364 11.238560 6.790033 7.993317 24 C 6.296934 9.322287 9.936201 5.633602 7.135438 25 C 4.981473 8.000718 8.994323 4.494833 6.110553 26 C 5.262451 2.376660 3.625666 2.355828 3.030441 27 C 6.423784 3.626213 2.347894 2.644806 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835456 3.617979 2.350851 4.943756 5.173474 30 C 6.919287 2.344291 3.608545 4.795290 4.739004 31 C 5.598910 1.355888 4.067402 3.684256 3.705788 32 H 7.961965 6.960744 6.889160 4.786985 3.123184 33 H 6.801787 3.474917 5.006789 4.265297 2.137459 34 H 4.127729 4.785806 5.738137 0.975973 3.197851 35 H 2.839871 2.287034 6.227106 3.355820 4.122442 36 H 2.450606 7.241944 10.614105 6.056244 6.832614 37 H 4.426414 8.733719 11.373897 6.591739 7.273746 38 H 6.774359 10.817795 12.697297 8.002408 8.787243 39 H 7.122348 9.765777 9.780006 5.822503 7.467320 40 H 4.923444 7.382304 7.986523 3.646680 5.616076 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869117 4.506013 2.593669 5.987582 6.143198 43 H 7.357549 2.554524 4.508830 5.764843 5.471429 44 H 4.162527 2.314374 6.136069 3.360052 2.074263 45 H 3.483597 3.837113 6.773829 2.733712 2.039710 46 H 4.214565 4.653057 5.477043 2.615856 5.172952 47 H 3.469094 4.393880 6.577044 3.938321 5.960454 48 H 4.611249 3.474524 4.883865 3.352960 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415573 6.412238 0.000000 9 N 9.163848 11.233598 7.634467 0.000000 10 C 1.321539 1.358118 5.706459 9.917908 0.000000 11 C 2.204555 1.320292 5.657973 11.326256 2.085112 12 C 2.428804 3.601962 3.378021 10.060779 3.468266 13 C 3.305006 4.412884 2.977362 10.027329 4.294566 14 C 4.603501 5.899391 2.479622 10.055866 5.724202 15 C 5.738096 6.934032 3.173134 10.363675 6.781966 16 C 4.686622 6.418808 1.304024 8.895302 5.960065 17 C 5.988182 8.017794 2.306477 7.761527 7.304934 18 C 5.204289 7.341534 1.378436 6.864124 6.506948 19 C 8.225927 10.356593 6.488661 1.162745 9.065901 20 C 5.593327 7.834898 2.462649 5.394575 6.807633 21 C 6.496228 8.755423 3.732077 4.832574 7.665744 22 C 7.225810 9.476183 4.877387 3.510010 8.283372 23 C 7.165658 9.366122 5.090868 2.592473 8.126875 24 C 6.352741 8.506468 4.251783 3.512791 7.315817 25 C 5.516368 7.703243 2.870715 4.835625 6.616570 26 C 4.056721 4.393726 4.435152 11.367455 4.687827 27 C 4.439007 4.493814 5.194750 11.540800 4.816637 28 C 5.533279 5.086680 6.544343 12.856701 5.679723 29 C 6.226065 5.563271 7.216732 13.944085 6.361617 30 C 5.960515 5.478273 6.695687 13.811199 6.264120 31 C 4.944571 4.915297 5.369551 12.588756 5.478029 32 H 2.100172 2.150119 6.319120 9.605402 1.081645 33 H 3.233340 2.147390 6.160937 12.276277 3.145220 34 H 3.206450 4.975159 1.942033 8.178849 4.334226 35 H 5.083968 6.146750 3.322944 10.951599 6.147654 36 H 6.854841 8.906500 3.349886 7.715606 8.155455 37 H 6.854195 9.074236 4.072067 5.636174 8.050567 38 H 8.051628 10.284232 5.836266 3.489733 9.077084 39 H 6.624325 8.657025 4.892292 3.495330 7.464861 40 H 5.116409 7.191916 2.522982 5.650662 6.193140 41 H 4.220687 4.536692 4.938847 10.734989 4.603705 42 H 7.176392 6.293406 8.290120 14.946728 7.191814 43 H 6.756020 6.158021 7.454993 14.721714 7.036102 44 H 3.256077 3.965137 4.097908 10.996639 4.117077 45 H 2.505635 4.183675 2.765103 9.240758 3.738088 46 H 5.633489 6.950983 2.992141 9.638403 6.657040 47 H 6.632156 7.925060 3.468088 10.535687 7.739739 48 H 6.093888 6.953586 4.181061 11.328310 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969385 2.523619 1.504073 2.481474 17 C 7.207555 4.788059 4.820376 3.915443 4.674772 18 C 6.663413 4.388048 4.275891 3.671875 4.348125 19 C 10.363188 8.982025 8.942453 8.924288 9.262598 20 C 7.374433 5.370969 5.290827 4.935188 5.478712 21 C 8.360753 6.411551 6.534545 6.147678 6.770329 22 C 9.239590 7.494094 7.602974 7.346220 7.885107 23 C 9.244071 7.690558 7.641195 7.546570 7.933399 24 C 8.359595 6.847497 6.610510 6.601117 6.869907 25 C 7.383600 5.647275 5.354012 5.238792 5.560076 26 C 3.315881 2.517345 1.524932 2.537688 2.999555 27 C 3.720877 3.583575 2.533517 3.623670 3.667295 28 C 4.394314 4.725592 3.809221 4.771753 4.661049 29 C 4.718634 5.085633 4.353148 5.125935 5.099756 30 C 4.399864 4.398147 3.851319 4.424139 4.640654 31 C 3.705011 3.113843 2.564702 3.126796 3.619004 32 H 3.129434 4.454286 5.221558 6.625900 7.631912 33 H 1.081144 2.864366 3.580395 4.879150 5.915461 34 H 4.344709 2.648709 1.923963 2.492211 3.091439 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127196 5.746375 5.879660 4.951701 5.673923 37 H 8.601302 6.559614 6.823081 6.313076 7.049339 38 H 10.075629 8.354275 8.564271 8.277801 8.865035 39 H 8.610408 7.307293 6.953793 7.077694 7.211280 40 H 6.835706 5.160744 4.637856 4.613588 4.786187 41 H 3.990222 3.820514 2.723187 3.863752 3.820307 42 H 5.551923 6.133625 5.436981 6.177053 6.064177 43 H 5.055986 5.079276 4.700473 5.098559 5.353197 44 H 2.734002 1.091549 2.188624 2.822703 4.232415 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061652 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741725 6.612761 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723015 3.030479 2.503265 3.718676 1.402651 22 C 5.979325 4.407761 3.774787 2.452798 2.424645 23 C 6.328261 5.208196 4.271680 1.429730 2.802109 24 C 5.543900 4.943375 3.764118 2.453886 2.424551 25 C 4.160129 3.762909 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310594 6.773348 27 C 4.875123 7.242419 6.562525 10.548833 7.383017 28 C 6.130001 8.534819 7.915336 11.885297 8.763144 29 C 6.579082 8.991344 8.559665 12.932994 9.558443 30 C 5.873204 8.218326 7.969410 12.749334 9.103673 31 C 4.531130 6.856135 6.616176 11.506435 7.774179 32 H 6.739198 7.892366 7.007145 8.846622 7.095124 33 H 5.737075 7.636486 7.222889 11.284357 8.080422 34 H 2.451355 4.203045 3.188337 7.116473 3.797052 35 H 2.118916 4.261197 4.332078 9.806402 5.702899 36 H 3.492957 1.080458 2.214749 6.607007 2.939208 37 H 4.829258 2.744017 2.729614 4.584263 2.162367 38 H 6.867878 5.072472 4.649563 2.673110 3.408425 39 H 6.186136 5.882497 4.633886 2.675498 3.408149 40 H 3.779937 4.032005 2.685358 4.595206 2.151085 41 H 4.892653 7.141393 6.285172 9.786038 6.919142 42 H 7.643616 10.058199 9.636311 13.951341 10.629038 43 H 6.517488 8.776757 8.669513 13.641698 9.878476 44 H 3.392988 5.151530 5.020604 9.902078 6.142456 45 H 2.547955 3.918391 3.536906 8.147950 4.488102 46 H 2.767531 4.802919 4.192391 8.574543 5.087293 47 H 2.691522 4.483811 4.393685 9.426447 5.577422 48 H 3.436165 5.707982 5.404845 10.243106 6.527683 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044103 9.088132 9.048106 7.941207 6.728583 27 C 8.712928 9.623844 9.384615 8.164754 7.077441 28 C 10.096313 11.007791 10.744715 9.503113 8.439618 29 C 10.855140 11.866340 11.729833 10.542834 9.397980 30 C 10.334872 11.445727 11.471795 10.379188 9.145861 31 C 8.979933 10.114267 10.201099 9.160488 7.895946 32 H 7.857822 8.307021 8.049441 7.297283 6.790182 33 H 9.097089 10.058948 10.116457 9.211502 8.156627 34 H 5.123363 6.016244 5.864039 4.747884 3.558909 35 H 6.803955 8.074516 8.405415 7.547598 6.172034 36 H 2.933184 4.252977 5.274882 5.285306 4.288612 37 H 1.085256 2.133601 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084202 41 H 8.266566 9.062858 8.692447 7.421052 6.435019 42 H 11.932658 12.932964 12.767774 11.560255 10.437057 43 H 11.063165 12.226253 12.335519 11.288823 10.022826 44 H 7.105390 8.265379 8.581981 7.805187 6.567964 45 H 5.426031 6.531239 6.837126 6.119654 4.926655 46 H 6.445128 7.430912 7.308503 6.148860 4.919236 47 H 6.777130 7.930995 8.083297 7.115147 5.804335 48 H 7.833743 8.936000 8.936180 7.821960 6.540037 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662987 5.659348 6.498423 7.268855 7.272457 33 H 3.142699 3.632298 4.046979 4.067656 3.625134 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999063 5.054662 4.101400 36 H 7.302293 8.318355 9.605453 10.031006 9.213106 37 H 8.343065 9.152886 10.523005 11.167891 10.523253 38 H 10.065582 10.646668 12.032765 12.861859 12.395198 39 H 8.167400 8.206740 9.491414 10.623739 10.601604 40 H 5.910707 6.143552 7.483048 8.490362 8.330080 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917229 4.973655 4.041811 45 H 3.462085 4.492249 5.717551 6.138233 5.431567 46 H 3.323463 3.655328 4.737608 5.442783 5.225398 47 H 4.009568 4.729382 5.642827 5.963887 5.409972 48 H 2.667218 3.192921 3.930891 4.239361 3.851911 31 32 33 34 35 31 C 0.000000 32 H 6.520198 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965030 4.924306 0.000000 35 H 2.829780 7.123275 4.806228 3.493009 0.000000 36 H 7.853221 8.691307 8.563118 5.244605 5.204531 37 H 9.145339 8.307538 9.275665 5.649972 6.815987 38 H 11.047895 9.056128 10.900399 7.038782 8.943679 39 H 9.459595 7.360601 9.483778 5.034933 8.086724 40 H 7.139296 6.438285 7.566466 2.776318 5.629816 41 H 3.369205 5.305077 4.174124 3.167979 4.521602 42 H 3.390748 8.057237 4.834876 6.932913 6.062099 43 H 2.135870 8.064442 4.148552 6.558733 4.572884 44 H 2.799366 5.152823 2.701390 3.637385 2.573020 45 H 4.103264 4.585095 3.798314 2.551288 3.016211 46 H 4.249010 7.400537 6.235312 2.668208 3.062461 47 H 4.431187 8.584756 6.843714 3.903114 2.516864 48 H 3.068430 7.892883 5.739107 3.761156 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315927 0.000000 38 H 4.714944 2.459012 0.000000 39 H 6.299204 4.958233 4.302894 0.000000 40 H 4.759180 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817437 10.107317 7.361372 5.456717 42 H 11.093872 12.251150 13.933742 11.599962 9.509211 43 H 9.722000 11.168145 13.144409 11.563634 9.248784 44 H 6.043263 7.113477 9.072585 8.321487 6.124849 45 H 4.824390 5.521414 7.348691 6.694363 4.615296 46 H 5.814195 6.882559 8.457423 6.374098 4.037226 47 H 5.374108 6.966541 8.862225 7.532042 5.144475 48 H 6.704060 8.114122 9.926239 8.087117 5.700913 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973434 4.521663 0.000000 45 H 4.568172 7.197293 6.080684 1.773292 0.000000 46 H 3.496244 6.398238 6.060289 4.768122 4.402130 47 H 4.898807 6.878391 5.989542 4.921028 4.819253 48 H 3.556970 5.136670 4.548886 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2734277857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000012 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3093. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3093. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000164 -0.000000838 -0.000000663 2 9 0.000000029 -0.000000060 -0.000000093 3 9 0.000000845 0.000001239 0.000000491 4 8 0.000000163 0.000000268 0.000000231 5 7 -0.000000455 0.000000100 0.000000629 6 7 -0.000000677 0.000000336 0.000000547 7 7 -0.000000473 0.000000597 0.000001149 8 7 0.000000042 -0.000000339 -0.000000284 9 7 -0.000000355 -0.000000292 -0.000000060 10 6 -0.000000667 0.000000581 0.000000939 11 6 -0.000000610 0.000000311 0.000000849 12 6 -0.000000227 0.000000042 0.000000252 13 6 0.000000115 0.000000093 -0.000000001 14 6 0.000000225 -0.000000146 -0.000000351 15 6 0.000000657 -0.000000013 -0.000000524 16 6 0.000000149 -0.000000439 -0.000000385 17 6 -0.000000230 -0.000000905 -0.000000589 18 6 -0.000000131 -0.000000541 -0.000000582 19 6 -0.000000154 -0.000000444 0.000000027 20 6 -0.000000198 -0.000000544 -0.000000277 21 6 -0.000000445 -0.000000754 -0.000000462 22 6 -0.000000576 -0.000000691 -0.000000300 23 6 -0.000000259 -0.000000416 -0.000000184 24 6 0.000000021 -0.000000143 -0.000000235 25 6 -0.000000034 -0.000000183 -0.000000275 26 6 0.000000264 0.000000387 0.000000079 27 6 0.000000443 0.000000702 0.000000301 28 6 0.000000662 0.000000889 0.000000386 29 6 0.000000568 0.000000841 0.000000279 30 6 0.000000369 0.000000477 0.000000174 31 6 0.000000280 0.000000228 0.000000089 32 1 -0.000000814 0.000000616 0.000001151 33 1 -0.000000483 0.000000443 0.000000645 34 1 0.000000144 0.000000176 -0.000000063 35 1 0.000000139 -0.000000313 -0.000000407 36 1 -0.000000328 -0.000001143 -0.000000797 37 1 -0.000000552 -0.000001048 -0.000000516 38 1 -0.000000635 -0.000000949 -0.000000326 39 1 0.000000178 0.000000077 -0.000000026 40 1 0.000000209 -0.000000004 -0.000000157 41 1 0.000000523 0.000000790 0.000000312 42 1 0.000000718 0.000001002 0.000000350 43 1 0.000000336 0.000000397 0.000000089 44 1 -0.000000403 -0.000000158 0.000000153 45 1 -0.000000451 -0.000000231 0.000000133 46 1 0.000000734 0.000000113 -0.000000450 47 1 0.000000731 -0.000000234 -0.000000770 48 1 0.000000779 0.000000120 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001239 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000031 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 59 DE= -4.87D-11 DEPred=-5.28D-11 R= 9.22D-01 Trust test= 9.22D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00149 0.00239 0.00298 0.00340 0.00666 Eigenvalues --- 0.00806 0.00969 0.01388 0.01595 0.01652 Eigenvalues --- 0.01797 0.01882 0.02011 0.02061 0.02069 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02186 Eigenvalues --- 0.02195 0.02204 0.02209 0.02226 0.02233 Eigenvalues --- 0.02250 0.02255 0.02266 0.02273 0.02369 Eigenvalues --- 0.02404 0.02468 0.02540 0.03114 0.04455 Eigenvalues --- 0.04691 0.04815 0.05138 0.05374 0.05554 Eigenvalues --- 0.05613 0.05957 0.06452 0.06598 0.07272 Eigenvalues --- 0.07360 0.08295 0.08714 0.09649 0.12664 Eigenvalues --- 0.14796 0.15494 0.15861 0.15916 0.15965 Eigenvalues --- 0.15994 0.15999 0.16005 0.16006 0.16014 Eigenvalues --- 0.16062 0.16116 0.16150 0.16715 0.18579 Eigenvalues --- 0.19106 0.19923 0.21022 0.21888 0.22053 Eigenvalues --- 0.22140 0.22856 0.22993 0.23440 0.23649 Eigenvalues --- 0.23919 0.24581 0.24791 0.24885 0.24955 Eigenvalues --- 0.25061 0.25133 0.25270 0.25897 0.26833 Eigenvalues --- 0.27695 0.29174 0.29761 0.30465 0.31154 Eigenvalues --- 0.32071 0.33177 0.33879 0.34449 0.34530 Eigenvalues --- 0.34628 0.34721 0.34807 0.34961 0.35339 Eigenvalues --- 0.35417 0.35460 0.35464 0.35496 0.35512 Eigenvalues --- 0.35692 0.35896 0.36030 0.36153 0.36491 Eigenvalues --- 0.38421 0.39333 0.41284 0.42053 0.42414 Eigenvalues --- 0.42976 0.44368 0.45395 0.46110 0.46431 Eigenvalues --- 0.46714 0.46883 0.47044 0.47625 0.47899 Eigenvalues --- 0.48022 0.49165 0.50155 0.50548 0.52930 Eigenvalues --- 0.53453 0.53568 0.54288 0.55909 0.59166 Eigenvalues --- 0.63359 0.67564 1.26151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.29461694D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85762 0.14238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 -0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 0.00000 2.56226 R4 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R5 2.64891 -0.00000 -0.00000 0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 -0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.057468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962255 7.976452 6.689523 2 9 0 -2.018756 10.803920 2.789792 3 9 0 2.369894 9.382485 -0.061242 4 8 0 1.086276 8.435723 4.455818 5 7 0 1.114157 11.200277 5.100157 6 7 0 2.096289 10.928756 5.985913 7 7 0 2.723686 12.599133 4.592849 8 7 0 -0.483928 7.381201 6.490538 9 7 0 3.759251 4.203549 11.984447 10 6 0 3.034990 11.792269 5.640009 11 6 0 1.507086 12.193456 4.279035 12 6 0 -0.113061 10.439066 5.103833 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348503 8.336357 4.371879 15 6 0 -1.354753 7.108753 3.451424 16 6 0 -1.468040 7.891198 5.803584 17 6 0 -2.180925 7.281029 8.049384 18 6 0 -0.860356 7.035509 7.770728 19 6 0 2.978635 4.687953 11.271730 20 6 0 0.126796 6.442309 8.683741 21 6 0 -0.106245 6.378179 10.065410 22 6 0 0.822681 5.802347 10.916473 23 6 0 2.016651 5.281949 10.396582 24 6 0 2.264928 5.349414 9.019031 25 6 0 1.326723 5.924616 8.176035 26 6 0 0.058435 9.651185 2.719120 27 6 0 1.176152 9.303337 1.958987 28 6 0 1.283457 9.733286 0.644816 29 6 0 0.309812 10.510779 0.036319 30 6 0 -0.809803 10.865622 0.782225 31 6 0 -0.914503 10.434892 2.094897 32 1 0 3.977120 11.845147 6.168736 33 1 0 0.882175 12.584834 3.488351 34 1 0 0.932558 8.015380 5.323115 35 1 0 -2.212063 8.964410 4.134916 36 1 0 -2.731005 7.073112 8.955790 37 1 0 -1.014155 6.798698 10.485697 38 1 0 0.635778 5.759875 11.984132 39 1 0 3.189458 4.948600 8.617317 40 1 0 1.514697 5.971204 7.109270 41 1 0 1.956933 8.699800 2.404500 42 1 0 0.428936 10.828491 -0.993375 43 1 0 -1.603650 11.471436 0.359215 44 1 0 -0.937718 11.093536 4.815578 45 1 0 -0.268806 10.114819 6.134378 46 1 0 -0.466704 6.498854 3.631505 47 1 0 -2.242590 6.497899 3.634926 48 1 0 -1.359713 7.414542 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908428 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434727 3.912803 5.614381 2.838786 0.000000 6 N 5.899154 5.211944 6.247711 3.094597 1.350138 7 N 7.622017 5.381873 5.668558 4.475922 2.191973 8 N 2.556564 5.269366 7.421271 2.778065 4.367193 9 N 9.351453 12.707948 13.185231 9.040816 10.165834 10 C 7.185324 5.885653 6.225245 4.057856 2.081225 11 C 6.600650 4.071881 5.242518 3.785352 1.347234 12 C 4.086170 3.019863 5.827472 2.423163 1.444133 13 C 4.035596 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879916 2.438251 3.846702 15 C 3.717829 3.812206 5.601935 2.954366 5.055136 16 C 1.739205 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332485 9.534586 4.992158 5.908977 18 C 2.544082 6.352364 8.791050 4.091284 5.326907 19 C 8.191765 11.589747 12.281915 8.005215 9.163785 20 C 3.984060 7.639743 9.494780 4.771754 6.037815 21 C 4.701902 8.728087 10.849249 6.092875 7.028211 22 C 6.076148 9.956528 11.649957 6.981707 7.940538 23 C 6.766989 10.229366 11.238561 6.790034 7.993323 24 C 6.296934 9.322285 9.936198 5.633599 7.135436 25 C 4.981473 8.000715 8.994320 4.494829 6.110549 26 C 5.262452 2.376660 3.625666 2.355828 3.030440 27 C 6.423784 3.626213 2.347894 2.644806 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835455 3.617979 2.350851 4.943756 5.173473 30 C 6.919286 2.344291 3.608545 4.795290 4.739003 31 C 5.598910 1.355888 4.067402 3.684255 3.705787 32 H 7.961968 6.960743 6.889159 4.786987 3.123184 33 H 6.801788 3.474915 5.006790 4.265298 2.137459 34 H 4.127729 4.785805 5.738136 0.975973 3.197852 35 H 2.839871 2.287034 6.227106 3.355820 4.122441 36 H 2.450605 7.241945 10.614105 6.056244 6.832618 37 H 4.426414 8.733727 11.373903 6.591746 7.273765 38 H 6.774359 10.817801 12.697303 8.002414 8.787260 39 H 7.122349 9.765772 9.780000 5.822497 7.467312 40 H 4.923444 7.382298 7.986516 3.646671 5.616064 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869116 4.506013 2.593669 5.987582 6.143198 43 H 7.357548 2.554524 4.508830 5.764843 5.471429 44 H 4.162527 2.314374 6.136070 3.360052 2.074263 45 H 3.483599 3.837114 6.773829 2.733712 2.039710 46 H 4.214564 4.653057 5.477043 2.615856 5.172953 47 H 3.469092 4.393879 6.577043 3.938321 5.960454 48 H 4.611248 3.474524 4.883864 3.352960 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415576 6.412241 0.000000 9 N 9.163856 11.233608 7.634467 0.000000 10 C 1.321539 1.358118 5.706462 9.917919 0.000000 11 C 2.204555 1.320292 5.657975 11.326263 2.085112 12 C 2.428804 3.601962 3.378022 10.060782 3.468266 13 C 3.305006 4.412884 2.977363 10.027331 4.294566 14 C 4.603502 5.899391 2.479623 10.055867 5.724203 15 C 5.738096 6.934032 3.173134 10.363674 6.781967 16 C 4.686624 6.418809 1.304024 8.895302 5.960066 17 C 5.988187 8.017798 2.306477 7.761527 7.304940 18 C 5.204295 7.341539 1.378436 6.864125 6.506954 19 C 8.225935 10.356603 6.488661 1.162745 9.065912 20 C 5.593334 7.834904 2.462649 5.394575 6.807641 21 C 6.496245 8.755439 3.732078 4.832575 7.665761 22 C 7.225826 9.476199 4.877388 3.510010 8.283390 23 C 7.165666 9.366131 5.090868 2.592473 8.126885 24 C 6.352739 8.506467 4.251782 3.512791 7.315816 25 C 5.516365 7.703240 2.870714 4.835625 6.616567 26 C 4.056720 4.393726 4.435153 11.367457 4.687826 27 C 4.439006 4.493814 5.194750 11.540802 4.816637 28 C 5.533278 5.086680 6.544343 12.856702 5.679722 29 C 6.226064 5.563270 7.216732 13.944087 6.361616 30 C 5.960514 5.478272 6.695687 13.811201 6.264118 31 C 4.944570 4.915295 5.369551 12.588757 5.478028 32 H 2.100172 2.150119 6.319124 9.605414 1.081645 33 H 3.233340 2.147391 6.160938 12.276284 3.145220 34 H 3.206452 4.975161 1.942033 8.178851 4.334229 35 H 5.083968 6.146750 3.322944 10.951600 6.147654 36 H 6.854847 8.906505 3.349887 7.715606 8.155461 37 H 6.854217 9.074259 4.072070 5.636174 8.050591 38 H 8.051649 10.284254 5.836267 3.489733 9.077108 39 H 6.624316 8.657017 4.892290 3.495330 7.464853 40 H 5.116395 7.191904 2.522979 5.650662 6.193127 41 H 4.220686 4.536693 4.938848 10.734991 4.603705 42 H 7.176391 6.293405 8.290120 14.946730 7.191813 43 H 6.756018 6.158019 7.454993 14.721716 7.036100 44 H 3.256076 3.965137 4.097908 10.996642 4.117077 45 H 2.505635 4.183675 2.765104 9.240761 3.738089 46 H 5.633490 6.950985 2.992140 9.638401 6.657041 47 H 6.632157 7.925060 3.468088 10.535685 7.739739 48 H 6.093887 6.953586 4.181061 11.328309 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523620 1.504073 2.481474 17 C 7.207558 4.788061 4.820376 3.915442 4.674771 18 C 6.663416 4.388050 4.275892 3.671875 4.348123 19 C 10.363195 8.982029 8.942455 8.924288 9.262597 20 C 7.374437 5.370972 5.290828 4.935188 5.478711 21 C 8.360767 6.411560 6.534550 6.147679 6.770327 22 C 9.239604 7.494102 7.602978 7.346221 7.885105 23 C 9.244077 7.690561 7.641196 7.546570 7.933398 24 C 8.359593 6.847494 6.610508 6.601116 6.869906 25 C 7.383596 5.647271 5.354009 5.238791 5.560076 26 C 3.315881 2.517345 1.524932 2.537688 2.999555 27 C 3.720877 3.583575 2.533517 3.623670 3.667294 28 C 4.394314 4.725593 3.809221 4.771752 4.661048 29 C 4.718634 5.085633 4.353148 5.125934 5.099755 30 C 4.399863 4.398147 3.851319 4.424138 4.640653 31 C 3.705010 3.113844 2.564702 3.126795 3.619003 32 H 3.129434 4.454286 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580395 4.879149 5.915460 34 H 4.344710 2.648710 1.923963 2.492211 3.091438 35 H 4.927430 2.742119 2.169522 1.093772 2.155367 36 H 8.127200 5.746377 5.879661 4.951701 5.673921 37 H 8.601321 6.559628 6.823089 6.313078 7.049337 38 H 10.075647 8.354287 8.564278 8.277803 8.865032 39 H 8.610401 7.307286 6.953788 7.077692 7.211280 40 H 6.835694 5.160733 4.637849 4.613585 4.786188 41 H 3.990223 3.820514 2.723187 3.863752 3.820307 42 H 5.551922 6.133625 5.436981 6.177052 6.064177 43 H 5.055984 5.079276 4.700473 5.098558 5.353197 44 H 2.734002 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061653 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723015 3.030478 2.503265 3.718676 1.402651 22 C 5.979326 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943376 3.764118 2.453886 2.424551 25 C 4.160128 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310595 6.773349 27 C 4.875122 7.242419 6.562526 10.548834 7.383018 28 C 6.130001 8.534819 7.915337 11.885298 8.763145 29 C 6.579081 8.991344 8.559666 12.932995 9.558444 30 C 5.873204 8.218326 7.969410 12.749336 9.103673 31 C 4.531130 6.856135 6.616176 11.506437 7.774180 32 H 6.739200 7.892372 7.007152 8.846635 7.095133 33 H 5.737075 7.636488 7.222892 11.284363 8.080426 34 H 2.451355 4.203045 3.188337 7.116475 3.797053 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607008 2.939209 37 H 4.829260 2.744015 2.729614 4.584263 2.162367 38 H 6.867879 5.072471 4.649563 2.673110 3.408425 39 H 6.186135 5.882499 4.633886 2.675498 3.408149 40 H 3.779936 4.032007 2.685358 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786039 6.919143 42 H 7.643616 10.058199 9.636311 13.951343 10.629038 43 H 6.517488 8.776757 8.669513 13.641699 9.878476 44 H 3.392988 5.151532 5.020605 9.902081 6.142458 45 H 2.547956 3.918394 3.536909 8.147953 4.488105 46 H 2.767531 4.802917 4.192389 8.574541 5.087291 47 H 2.691522 4.483809 4.393683 9.426445 5.577420 48 H 3.436165 5.707981 5.404844 10.243104 6.527682 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044107 9.088137 9.048108 7.941204 6.728580 27 C 8.712932 9.623848 9.384616 8.164752 7.077437 28 C 10.096317 11.007795 10.744716 9.503110 8.439615 29 C 10.855144 11.866344 11.729834 10.542831 9.397977 30 C 10.334876 11.445731 11.471796 10.379186 9.145858 31 C 8.979937 10.114271 10.201100 9.160486 7.895943 32 H 7.857842 8.307041 8.049453 7.297282 6.790180 33 H 9.097101 10.058960 10.116463 9.211500 8.156623 34 H 5.123368 6.016248 5.864040 4.747882 3.558906 35 H 6.803956 8.074518 8.405415 7.547597 6.172033 36 H 2.933182 4.252976 5.274882 5.285308 4.288614 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266570 9.062862 8.692448 7.421049 6.435016 42 H 11.932662 12.932968 12.767775 11.560252 10.437054 43 H 11.063169 12.226257 12.335521 11.288821 10.022823 44 H 7.105398 8.265386 8.581984 7.805184 6.567960 45 H 5.426041 6.531248 6.837129 6.119650 4.926650 46 H 6.445124 7.430909 7.308500 6.148859 4.919236 47 H 6.777126 7.930991 8.083295 7.115148 5.804336 48 H 7.833741 8.935998 8.936179 7.821959 6.540037 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662986 5.659347 6.498421 7.268853 7.272455 33 H 3.142699 3.632299 4.046980 4.067656 3.625133 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302293 8.318355 9.605453 10.031006 9.213106 37 H 8.343072 9.152893 10.523012 11.167898 10.523260 38 H 10.065588 10.646674 12.032771 12.861865 12.395204 39 H 8.167395 8.206735 9.491408 10.623734 10.601599 40 H 5.910700 6.143545 7.483041 8.490355 8.330074 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492249 5.717551 6.138233 5.431568 46 H 3.323464 3.655328 4.737608 5.442783 5.225398 47 H 4.009567 4.729382 5.642826 5.963886 5.409971 48 H 2.667217 3.192920 3.930890 4.239360 3.851910 31 32 33 34 35 31 C 0.000000 32 H 6.520196 0.000000 33 H 3.129219 4.160563 0.000000 34 H 4.437010 4.965033 4.924308 0.000000 35 H 2.829779 7.123275 4.806227 3.493009 0.000000 36 H 7.853222 8.691313 8.563121 5.244606 5.204530 37 H 9.145346 8.307564 9.275683 5.649979 6.815990 38 H 11.047901 9.056155 10.900416 7.038787 8.943681 39 H 9.459590 7.360592 9.483771 5.034928 8.086722 40 H 7.139289 6.438272 7.566455 2.776309 5.629814 41 H 3.369205 5.305077 4.174126 3.167979 4.521602 42 H 3.390748 8.057235 4.834876 6.932913 6.062099 43 H 2.135870 8.064440 4.148550 6.558733 4.572883 44 H 2.799367 5.152823 2.701390 3.637385 2.573020 45 H 4.103264 4.585095 3.798314 2.551288 3.016212 46 H 4.249010 7.400539 6.235312 2.668207 3.062461 47 H 4.431187 8.584757 6.843713 3.903113 2.516863 48 H 3.068430 7.892883 5.739106 3.761155 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315922 0.000000 38 H 4.714941 2.459012 0.000000 39 H 6.299206 4.958233 4.302894 0.000000 40 H 4.759183 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817444 10.107322 7.361366 5.456709 42 H 11.093871 12.251157 13.933748 11.599957 9.509204 43 H 9.722000 11.168153 13.144416 11.563629 9.248778 44 H 6.043265 7.113489 9.072596 8.321481 6.124839 45 H 4.824394 5.521429 7.348703 6.694356 4.615284 46 H 5.814193 6.882555 8.457419 6.374098 4.037229 47 H 5.374106 6.966535 8.862219 7.532044 5.144480 48 H 6.704058 8.114120 9.926236 8.087117 5.700913 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973435 4.521664 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398238 6.060289 4.768122 4.402130 47 H 4.898807 6.878390 5.989541 4.921028 4.819253 48 H 3.556969 5.136668 4.548885 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732744888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000010 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1281 220. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 2 cycles NFock= 2 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 -0.000000292 -0.000000809 -0.000000649 2 9 0.000000041 -0.000000059 -0.000000101 3 9 0.000000863 0.000001239 0.000000470 4 8 0.000000198 0.000000268 0.000000174 5 7 -0.000000386 0.000000213 0.000000560 6 7 -0.000000636 0.000000329 0.000000591 7 7 -0.000000577 0.000000587 0.000001090 8 7 -0.000000040 -0.000000384 -0.000000128 9 7 -0.000000282 -0.000000341 0.000000008 10 6 -0.000000638 0.000000485 0.000001044 11 6 -0.000000723 0.000000322 0.000000796 12 6 -0.000000215 0.000000038 0.000000203 13 6 0.000000163 0.000000108 -0.000000024 14 6 0.000000227 -0.000000154 -0.000000441 15 6 0.000000668 -0.000000040 -0.000000517 16 6 0.000000239 -0.000000474 -0.000000378 17 6 -0.000000129 -0.000000933 -0.000000608 18 6 -0.000000064 -0.000000539 -0.000000643 19 6 -0.000000566 -0.000000186 -0.000000353 20 6 -0.000000214 -0.000000533 -0.000000265 21 6 -0.000000390 -0.000000776 -0.000000485 22 6 -0.000000319 -0.000000770 -0.000000373 23 6 -0.000000151 -0.000000480 -0.000000059 24 6 -0.000000036 -0.000000190 -0.000000008 25 6 -0.000000019 -0.000000213 -0.000000208 26 6 0.000000280 0.000000378 0.000000028 27 6 0.000000404 0.000000709 0.000000364 28 6 0.000000673 0.000000872 0.000000428 29 6 0.000000581 0.000000846 0.000000243 30 6 0.000000314 0.000000494 0.000000222 31 6 0.000000295 0.000000212 0.000000107 32 1 -0.000000790 0.000000619 0.000001160 33 1 -0.000000438 0.000000427 0.000000708 34 1 0.000000122 0.000000175 -0.000000016 35 1 0.000000124 -0.000000291 -0.000000391 36 1 -0.000000331 -0.000001130 -0.000000802 37 1 -0.000000535 -0.000001019 -0.000000510 38 1 -0.000000627 -0.000000909 -0.000000396 39 1 0.000000095 0.000000090 -0.000000017 40 1 0.000000198 -0.000000033 -0.000000142 41 1 0.000000504 0.000000805 0.000000299 42 1 0.000000726 0.000001006 0.000000337 43 1 0.000000337 0.000000398 0.000000080 44 1 -0.000000417 -0.000000156 0.000000153 45 1 -0.000000455 -0.000000229 0.000000140 46 1 0.000000725 0.000000135 -0.000000453 47 1 0.000000719 -0.000000239 -0.000000771 48 1 0.000000775 0.000000130 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001239 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000047 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 60 DE= 9.55D-12 DEPred=-2.06D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00244 0.00297 0.00345 0.00629 Eigenvalues --- 0.00803 0.00969 0.01412 0.01556 0.01631 Eigenvalues --- 0.01797 0.01883 0.02010 0.02063 0.02069 Eigenvalues --- 0.02129 0.02141 0.02167 0.02177 0.02184 Eigenvalues --- 0.02193 0.02203 0.02209 0.02227 0.02232 Eigenvalues --- 0.02250 0.02253 0.02265 0.02277 0.02357 Eigenvalues --- 0.02414 0.02471 0.02541 0.03108 0.04398 Eigenvalues --- 0.04680 0.04833 0.05105 0.05359 0.05554 Eigenvalues --- 0.05605 0.05937 0.06396 0.06582 0.07217 Eigenvalues --- 0.07282 0.08293 0.08715 0.09632 0.12646 Eigenvalues --- 0.14748 0.15427 0.15808 0.15919 0.15970 Eigenvalues --- 0.15989 0.15999 0.16004 0.16006 0.16013 Eigenvalues --- 0.16044 0.16115 0.16146 0.16710 0.18558 Eigenvalues --- 0.19126 0.19704 0.20985 0.21810 0.22110 Eigenvalues --- 0.22127 0.22918 0.23063 0.23381 0.23661 Eigenvalues --- 0.23889 0.24406 0.24677 0.24875 0.24910 Eigenvalues --- 0.25059 0.25119 0.25230 0.25888 0.26722 Eigenvalues --- 0.27559 0.29210 0.29672 0.30368 0.31082 Eigenvalues --- 0.31825 0.33162 0.34016 0.34445 0.34533 Eigenvalues --- 0.34626 0.34710 0.34811 0.34955 0.35337 Eigenvalues --- 0.35417 0.35463 0.35468 0.35496 0.35516 Eigenvalues --- 0.35687 0.35901 0.36030 0.36188 0.36437 Eigenvalues --- 0.38386 0.39323 0.40972 0.41887 0.42425 Eigenvalues --- 0.43004 0.44276 0.45370 0.46109 0.46518 Eigenvalues --- 0.46623 0.46887 0.47094 0.47642 0.47980 Eigenvalues --- 0.48016 0.49042 0.50254 0.50444 0.51976 Eigenvalues --- 0.52817 0.53520 0.54297 0.55916 0.59152 Eigenvalues --- 0.63225 0.67095 1.26135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.90109010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16366394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D105 -0.01281 -0.00000 0.00000 0.00000 0.00000 -0.01281 D106 3.12641 -0.00000 0.00000 0.00000 0.00000 3.12641 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D115 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000036 0.000004 NO Predicted change in Energy=-1.429028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962246 7.976462 6.689523 2 9 0 -2.018760 10.803909 2.789788 3 9 0 2.369904 9.382505 -0.061237 4 8 0 1.086283 8.435730 4.455819 5 7 0 1.114142 11.200284 5.100161 6 7 0 2.096276 10.928766 5.985917 7 7 0 2.723661 12.599156 4.592861 8 7 0 -0.483925 7.381189 6.490532 9 7 0 3.759240 4.203527 11.984445 10 6 0 3.034970 11.792289 5.640018 11 6 0 1.507063 12.193471 4.279045 12 6 0 -0.113070 10.439064 5.103834 13 6 0 -0.055376 9.197373 4.170504 14 6 0 -1.348496 8.336347 4.371873 15 6 0 -1.354732 7.108742 3.451420 16 6 0 -1.468035 7.891191 5.803579 17 6 0 -2.180917 7.281041 8.049386 18 6 0 -0.860351 7.035509 7.770725 19 6 0 2.978627 4.687935 11.271727 20 6 0 0.126798 6.442306 8.683738 21 6 0 -0.106214 6.378237 10.065415 22 6 0 0.822708 5.802400 10.916479 23 6 0 2.016646 5.281936 10.396579 24 6 0 2.264896 5.349341 9.019021 25 6 0 1.326694 5.924549 8.176024 26 6 0 0.058438 9.651187 2.719120 27 6 0 1.176158 9.303347 1.958989 28 6 0 1.283463 9.733297 0.644819 29 6 0 0.309815 10.510785 0.036320 30 6 0 -0.809803 10.865620 0.782224 31 6 0 -0.914504 10.434888 2.094896 32 1 0 3.977100 11.845173 6.168745 33 1 0 0.882149 12.584848 3.488363 34 1 0 0.932564 8.015381 5.323114 35 1 0 -2.212059 8.964394 4.134905 36 1 0 -2.730993 7.073129 8.955794 37 1 0 -1.014098 6.798811 10.485705 38 1 0 0.635828 5.759976 11.984143 39 1 0 3.189402 4.948476 8.617301 40 1 0 1.514646 5.971092 7.109253 41 1 0 1.956943 8.699815 2.404503 42 1 0 0.428939 10.828499 -0.993373 43 1 0 -1.603654 11.471430 0.359213 44 1 0 -0.937731 11.093528 4.815578 45 1 0 -0.268815 10.114815 6.134378 46 1 0 -0.466681 6.498848 3.631508 47 1 0 -2.242567 6.497883 3.634918 48 1 0 -1.359687 7.414529 2.402361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908416 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646605 4.245612 4.790393 0.000000 5 N 5.434707 3.912801 5.614382 2.838787 0.000000 6 N 5.899137 5.211943 6.247709 3.094595 1.350138 7 N 7.621996 5.381871 5.668564 4.475925 2.191973 8 N 2.556565 5.269367 7.421272 2.778068 4.367199 9 N 9.351450 12.707952 13.185239 9.040821 10.165850 10 C 7.185305 5.885651 6.225245 4.057857 2.081225 11 C 6.600628 4.071879 5.242526 3.785356 1.347234 12 C 4.086150 3.019863 5.827473 2.423163 1.444133 13 C 4.035588 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879916 2.438251 3.846703 15 C 3.717841 3.812211 5.601935 2.954364 5.055136 16 C 1.739205 4.227311 7.165882 2.938966 4.255882 17 C 1.715609 6.332476 9.534585 4.992155 5.908960 18 C 2.544082 6.352360 8.791050 4.091283 5.326902 19 C 8.191763 11.589750 12.281922 8.005219 9.163799 20 C 3.984059 7.639741 9.494782 4.771755 6.037817 21 C 4.701903 8.728066 10.849233 6.092855 7.028168 22 C 6.076149 9.956512 11.649944 6.981692 7.940506 23 C 6.766987 10.229367 11.238566 6.790038 7.993335 24 C 6.296931 9.322304 9.936222 5.633625 7.135491 25 C 4.981470 8.000735 8.994344 4.494859 6.110605 26 C 5.262446 2.376660 3.625666 2.355828 3.030440 27 C 6.423781 3.626213 2.347894 2.644806 3.670038 28 C 7.592823 4.080660 1.342358 4.030668 4.693698 29 C 7.835450 3.617979 2.350851 4.943756 5.173474 30 C 6.919279 2.344291 3.608546 4.795290 4.739003 31 C 5.598902 1.355889 4.067402 3.684255 3.705787 32 H 7.961950 6.960741 6.889157 4.786986 3.123184 33 H 6.801766 3.474913 5.006803 4.265305 2.137459 34 H 4.127728 4.785806 5.738136 0.975972 3.197856 35 H 2.839870 2.287033 6.227103 3.355820 4.122443 36 H 2.450607 7.241935 10.614105 6.056241 6.832597 37 H 4.426415 8.733688 11.373871 6.591709 7.273683 38 H 6.774360 10.817775 12.697280 8.002389 8.787203 39 H 7.122345 9.765805 9.780041 5.822541 7.467401 40 H 4.923439 7.382334 7.986560 3.646731 5.616165 41 H 6.563768 4.514629 2.591616 2.244034 3.772166 42 H 8.869112 4.506013 2.593670 5.987582 6.143199 43 H 7.357540 2.554524 4.508830 5.764843 5.471428 44 H 4.162503 2.314374 6.136072 3.360052 2.074263 45 H 3.483577 3.837114 6.773829 2.733710 2.039710 46 H 4.214574 4.653063 5.477048 2.615855 5.172953 47 H 3.469113 4.393881 6.577043 3.938321 5.960454 48 H 4.611260 3.474532 4.883860 3.352955 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415583 6.412249 0.000000 9 N 9.163877 11.233634 7.634466 0.000000 10 C 1.321539 1.358118 5.706470 9.917945 0.000000 11 C 2.204555 1.320292 5.657982 11.326284 2.085113 12 C 2.428804 3.601962 3.378026 10.060791 3.468266 13 C 3.305004 4.412885 2.977365 10.027336 4.294566 14 C 4.603502 5.899393 2.479622 10.055865 5.724203 15 C 5.738094 6.934034 3.173126 10.363662 6.781966 16 C 4.686622 6.418807 1.304024 8.895301 5.960065 17 C 5.988170 8.017780 2.306477 7.761524 7.304923 18 C 5.204290 7.341534 1.378436 6.864123 6.506950 19 C 8.225953 10.356625 6.488660 1.162745 9.065935 20 C 5.593337 7.834908 2.462649 5.394574 6.807644 21 C 6.496198 8.755391 3.732073 4.832575 7.665712 22 C 7.225791 9.476162 4.877384 3.510010 8.283352 23 C 7.165680 9.366148 5.090867 2.592473 8.126903 24 C 6.352806 8.506537 4.251786 3.512790 7.315891 25 C 5.516432 7.703308 2.870719 4.835624 6.616639 26 C 4.056717 4.393728 4.435154 11.367462 4.687826 27 C 4.439004 4.493819 5.194752 11.540808 4.816637 28 C 5.533276 5.086684 6.544344 12.856709 5.679722 29 C 6.226062 5.563273 7.216733 13.944093 6.361615 30 C 5.960512 5.478273 6.695687 13.811206 6.264117 31 C 4.944568 4.915295 5.369552 12.588762 5.478026 32 H 2.100172 2.150119 6.319132 9.605445 1.081645 33 H 3.233340 2.147390 6.160945 12.276303 3.145220 34 H 3.206454 4.975167 1.942036 8.178855 4.334233 35 H 5.083971 6.146751 3.322945 10.951600 6.147656 36 H 6.854826 8.906481 3.349886 7.715599 8.155439 37 H 6.854127 9.074165 4.072059 5.636176 8.050495 38 H 8.051585 10.284186 5.836261 3.489733 9.077038 39 H 6.624423 8.657132 4.892297 3.495328 7.464974 40 H 5.116514 7.192022 2.522990 5.650662 6.193253 41 H 4.220683 4.536699 4.938850 10.734997 4.603705 42 H 7.176389 6.293409 8.290120 14.946736 7.191813 43 H 6.756017 6.158019 7.454993 14.721721 7.036099 44 H 3.256077 3.965136 4.097910 10.996650 4.117077 45 H 2.505636 4.183675 2.765108 9.240770 3.738089 46 H 5.633486 6.950989 2.992129 9.638385 6.657041 47 H 6.632155 7.925062 3.468081 10.535671 7.739739 48 H 6.093883 6.953587 4.181054 11.328296 6.997158 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554423 0.000000 14 C 4.800025 2.546264 1.566549 0.000000 15 C 5.893158 3.919597 2.562770 1.534369 0.000000 16 C 5.448397 2.969382 2.523619 1.504073 2.481474 17 C 7.207540 4.788045 4.820371 3.915443 4.674778 18 C 6.663411 4.388043 4.275889 3.671874 4.348122 19 C 10.363212 8.982037 8.942459 8.924286 9.262586 20 C 7.374439 5.370971 5.290828 4.935187 5.478706 21 C 8.360723 6.411525 6.534530 6.147672 6.770329 22 C 9.239570 7.494076 7.602963 7.346215 7.885104 23 C 9.244091 7.690567 7.641199 7.546568 7.933388 24 C 8.359653 6.847532 6.610531 6.601120 6.869889 25 C 7.383656 5.647311 5.354035 5.238796 5.560058 26 C 3.315884 2.517345 1.524932 2.537688 2.999557 27 C 3.720884 3.583576 2.533517 3.623669 3.667295 28 C 4.394321 4.725593 3.809221 4.771752 4.661049 29 C 4.718638 5.085634 4.353148 5.125934 5.099757 30 C 4.399865 4.398147 3.851318 4.424138 4.640656 31 C 3.705011 3.113844 2.564702 3.126795 3.619007 32 H 3.129434 4.454286 5.221558 6.625901 7.631911 33 H 1.081144 2.864367 3.580399 4.879152 5.915466 34 H 4.344717 2.648712 1.923964 2.492210 3.091432 35 H 4.927432 2.742122 2.169523 1.093772 2.155367 36 H 8.127177 5.746359 5.879655 4.951702 5.673931 37 H 8.601235 6.559561 6.823050 6.313065 7.049344 38 H 10.075587 8.354243 8.564252 8.277795 8.865036 39 H 8.610498 7.307348 6.953827 7.077701 7.211257 40 H 6.835799 5.160809 4.637899 4.613596 4.786159 41 H 3.990230 3.820515 2.723188 3.863752 3.820306 42 H 5.551927 6.133626 5.436981 6.177052 6.064179 43 H 5.055985 5.079276 4.700472 5.098557 5.353200 44 H 2.734001 1.091549 2.188624 2.822702 4.232415 45 H 3.304060 1.091520 2.178085 2.726735 4.173003 46 H 6.061658 4.221148 2.782396 2.168442 1.092262 47 H 6.849405 4.714380 3.515381 2.173112 1.093193 48 H 5.880347 4.242620 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741724 6.612758 5.701392 0.000000 20 C 3.596954 2.536026 1.469676 4.231835 0.000000 21 C 4.723011 3.030482 2.503264 3.718676 1.402651 22 C 5.979322 4.407762 3.774787 2.452798 2.424644 23 C 6.328260 5.208193 4.271679 1.429730 2.802108 24 C 5.543902 4.943370 3.764117 2.453886 2.424551 25 C 4.160131 3.762903 2.486296 3.720413 1.401997 26 C 3.865436 6.248522 5.762348 10.310600 6.773349 27 C 4.875122 7.242417 6.562525 10.548840 7.383019 28 C 6.130001 8.534817 7.915336 11.885304 8.763146 29 C 6.579080 8.991341 8.559664 12.933001 9.558444 30 C 5.873202 8.218321 7.969407 12.749340 9.103673 31 C 4.531128 6.856129 6.616173 11.506440 7.774180 32 H 6.739199 7.892355 7.007149 8.846661 7.095138 33 H 5.737073 7.636470 7.222887 11.284379 8.080427 34 H 2.451356 4.203044 3.188337 7.116479 3.797054 35 H 2.118917 4.261197 4.332077 9.806403 5.702900 36 H 3.492957 1.080457 2.214748 6.607001 2.939205 37 H 4.829251 2.744024 2.729613 4.584264 2.162366 38 H 6.867874 5.072475 4.649563 2.673109 3.408425 39 H 6.186140 5.882491 4.633886 2.675497 3.408149 40 H 3.779941 4.031997 2.685357 4.595206 2.151085 41 H 4.892654 7.141393 6.285173 9.786045 6.919145 42 H 7.643615 10.058195 9.636309 13.951348 10.629039 43 H 6.517486 8.776750 8.669509 13.641703 9.878475 44 H 3.392983 5.151513 5.020598 9.902088 6.142455 45 H 2.547952 3.918375 3.536901 8.147960 4.488103 46 H 2.767530 4.802923 4.192385 8.574526 5.087282 47 H 2.691523 4.483822 4.393684 9.426433 5.577416 48 H 3.436165 5.707988 5.404842 10.243092 6.527676 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044088 9.088122 9.048111 7.941227 6.728604 27 C 8.712915 9.623834 9.384620 8.164776 7.077462 28 C 10.096300 11.007781 10.744720 9.503134 8.439638 29 C 10.855126 11.866330 11.729838 10.542853 9.397999 30 C 10.334857 11.445716 11.471799 10.379207 9.145879 31 C 8.979918 10.114256 10.201103 9.160506 7.895964 32 H 7.857790 8.307000 8.049474 7.297365 6.790258 33 H 9.097060 10.058928 10.116475 9.211554 8.156677 34 H 5.123350 6.016235 5.864044 4.747906 3.558935 35 H 6.803950 8.074513 8.405415 7.547604 6.172040 36 H 2.933189 4.252979 5.274876 5.285296 4.288602 37 H 1.085256 2.133602 3.390319 3.873490 3.402685 38 H 2.148114 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143983 1.084202 41 H 8.266554 9.062849 8.692453 7.421075 6.435043 42 H 11.932645 12.932954 12.767779 11.560274 10.437075 43 H 11.063150 12.226242 12.335523 11.288840 10.022842 44 H 7.105363 8.265360 8.581988 7.805219 6.567996 45 H 5.426002 6.531219 6.837134 6.119689 4.926692 46 H 6.445125 7.430906 7.308487 6.148835 4.919212 47 H 6.777139 7.930999 8.083285 7.115120 5.804308 48 H 7.833740 8.935995 8.936169 7.821943 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381118 2.725071 2.396341 1.385496 32 H 5.662985 5.659346 6.498420 7.268851 7.272453 33 H 3.142706 3.632310 4.046991 4.067665 3.625139 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762479 4.040980 4.999060 5.054659 4.101397 36 H 7.302288 8.318353 9.605450 10.031003 9.213100 37 H 8.343035 9.152859 10.522978 11.167863 10.523223 38 H 10.065563 10.646650 12.032747 12.861841 12.395178 39 H 8.167433 8.206776 9.491449 10.623772 10.601635 40 H 5.910746 6.143592 7.483084 8.490395 8.330113 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979118 4.917232 4.973657 4.041813 45 H 3.462085 4.492249 5.717551 6.138234 5.431568 46 H 3.323469 3.655333 4.737614 5.442790 5.225405 47 H 4.009568 4.729381 5.642826 5.963886 5.409972 48 H 2.667218 3.192917 3.930888 4.239362 3.851914 31 32 33 34 35 31 C 0.000000 32 H 6.520194 0.000000 33 H 3.129224 4.160563 0.000000 34 H 4.437011 4.965037 4.924315 0.000000 35 H 2.829778 7.123277 4.806228 3.493010 0.000000 36 H 7.853215 8.691292 8.563098 5.244603 5.204531 37 H 9.145308 8.307465 9.275602 5.649946 6.815976 38 H 11.047875 9.056079 10.900360 7.038765 8.943673 39 H 9.459626 7.360728 9.483860 5.034967 8.086733 40 H 7.139330 6.438405 7.566550 2.776371 5.629826 41 H 3.369205 5.305076 4.174137 3.167979 4.521601 42 H 3.390749 8.057233 4.834886 6.932913 6.062095 43 H 2.135870 8.064438 4.148553 6.558733 4.572880 44 H 2.799367 5.152823 2.701388 3.637387 2.573022 45 H 4.103265 4.585096 3.798313 2.551290 3.016216 46 H 4.249016 7.400537 6.235321 2.668200 3.062461 47 H 4.431188 8.584756 6.843718 3.903109 2.516862 48 H 3.068434 7.892879 5.739114 3.761148 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315947 0.000000 38 H 4.714950 2.459014 0.000000 39 H 6.299191 4.958234 4.302894 0.000000 40 H 4.759165 4.298848 4.957968 2.474825 0.000000 41 H 8.218410 8.817411 10.107300 7.361410 5.456760 42 H 11.093868 12.251122 13.933724 11.599995 9.509244 43 H 9.721993 11.168115 13.144390 11.563664 9.248814 44 H 6.043243 7.113422 9.072552 8.321538 6.124905 45 H 4.824372 5.521357 7.348656 6.694417 4.615360 46 H 5.814201 6.882562 8.457421 6.374067 4.037189 47 H 5.374123 6.966562 8.862236 7.532004 5.144431 48 H 6.704068 8.114124 9.926237 8.087095 5.700889 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973436 4.521665 0.000000 45 H 4.568172 7.197295 6.080685 1.773292 0.000000 46 H 3.496248 6.398245 6.060296 4.768123 4.402127 47 H 4.898806 6.878390 5.989542 4.921027 4.819253 48 H 3.556964 5.136670 4.548891 4.420034 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301960 0.0722031 0.0654630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2731512238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000024 0.000012 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3182 2726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2718 2651. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 0.000000165 -0.000000882 -0.000000676 2 9 0.000000004 -0.000000063 -0.000000047 3 9 0.000000754 0.000001259 0.000000562 4 8 0.000000339 0.000000439 -0.000000282 5 7 -0.000000473 0.000000165 0.000000692 6 7 -0.000000588 0.000000172 0.000000817 7 7 -0.000000675 0.000000683 0.000001080 8 7 0.000000009 -0.000000124 -0.000000724 9 7 -0.000000399 -0.000000264 -0.000000086 10 6 -0.000000775 0.000000539 0.000000807 11 6 -0.000000311 0.000000479 0.000000636 12 6 -0.000000354 -0.000000027 0.000000207 13 6 -0.000000091 0.000000055 0.000000105 14 6 0.000000237 -0.000000233 -0.000000262 15 6 0.000000558 -0.000000029 -0.000000495 16 6 -0.000000086 -0.000000366 -0.000000462 17 6 -0.000000448 -0.000000812 -0.000000753 18 6 -0.000000149 -0.000000687 -0.000000074 19 6 -0.000000071 -0.000000504 0.000000092 20 6 -0.000000066 -0.000000532 -0.000000500 21 6 -0.000000427 -0.000000864 -0.000000222 22 6 -0.000000546 -0.000000699 -0.000000302 23 6 -0.000000303 -0.000000378 -0.000000276 24 6 0.000000001 -0.000000142 -0.000000150 25 6 0.000000103 -0.000000171 -0.000000222 26 6 0.000000300 0.000000304 0.000000303 27 6 0.000000621 0.000000684 0.000000132 28 6 0.000000570 0.000001033 0.000000173 29 6 0.000000661 0.000000732 0.000000405 30 6 0.000000479 0.000000480 0.000000047 31 6 0.000000089 0.000000396 -0.000000065 32 1 -0.000000792 0.000000605 0.000001175 33 1 -0.000000477 0.000000393 0.000000723 34 1 0.000000059 -0.000000020 0.000000392 35 1 0.000000230 -0.000000293 -0.000000362 36 1 -0.000000401 -0.000001137 -0.000000741 37 1 -0.000000622 -0.000001059 -0.000000478 38 1 -0.000000653 -0.000000949 -0.000000361 39 1 0.000000160 0.000000104 -0.000000041 40 1 0.000000243 -0.000000021 -0.000000219 41 1 0.000000550 0.000000737 0.000000376 42 1 0.000000705 0.000000980 0.000000432 43 1 0.000000363 0.000000370 0.000000113 44 1 -0.000000378 -0.000000168 0.000000173 45 1 -0.000000427 -0.000000196 0.000000113 46 1 0.000000767 0.000000103 -0.000000457 47 1 0.000000774 -0.000000226 -0.000000804 48 1 0.000000772 0.000000136 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000072 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 61 DE= -5.91D-12 DEPred=-1.43D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00198 0.00251 0.00298 0.00340 0.00671 Eigenvalues --- 0.00803 0.00969 0.01384 0.01601 0.01648 Eigenvalues --- 0.01797 0.01884 0.02015 0.02061 0.02069 Eigenvalues --- 0.02129 0.02142 0.02166 0.02176 0.02185 Eigenvalues --- 0.02195 0.02204 0.02210 0.02227 0.02233 Eigenvalues --- 0.02250 0.02257 0.02265 0.02280 0.02367 Eigenvalues --- 0.02397 0.02470 0.02539 0.03112 0.04402 Eigenvalues --- 0.04675 0.04823 0.05146 0.05389 0.05554 Eigenvalues --- 0.05613 0.05952 0.06475 0.06618 0.07295 Eigenvalues --- 0.07347 0.08292 0.08699 0.09636 0.12651 Eigenvalues --- 0.14685 0.15464 0.15785 0.15917 0.15967 Eigenvalues --- 0.15995 0.16002 0.16005 0.16007 0.16013 Eigenvalues --- 0.16074 0.16113 0.16152 0.16707 0.18586 Eigenvalues --- 0.19093 0.19906 0.21041 0.21667 0.21894 Eigenvalues --- 0.22144 0.22767 0.23000 0.23474 0.23670 Eigenvalues --- 0.23919 0.24475 0.24723 0.24859 0.24939 Eigenvalues --- 0.25053 0.25130 0.25163 0.25877 0.26803 Eigenvalues --- 0.27651 0.29183 0.29648 0.30438 0.30997 Eigenvalues --- 0.31992 0.33171 0.33957 0.34447 0.34533 Eigenvalues --- 0.34609 0.34684 0.34810 0.35001 0.35340 Eigenvalues --- 0.35418 0.35461 0.35473 0.35499 0.35513 Eigenvalues --- 0.35687 0.35898 0.36042 0.36158 0.36602 Eigenvalues --- 0.38397 0.39395 0.41329 0.41797 0.42416 Eigenvalues --- 0.42917 0.44603 0.45401 0.45661 0.46388 Eigenvalues --- 0.46742 0.46900 0.47133 0.47610 0.47906 Eigenvalues --- 0.48021 0.49122 0.50130 0.50617 0.52694 Eigenvalues --- 0.52944 0.53495 0.54279 0.55790 0.59030 Eigenvalues --- 0.63428 0.66959 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.34777446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37649 0.62351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 -0.00000 0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 -0.00000 0.00000 -0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 -0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 -0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 -0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 -0.00000 0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93743 R19 2.06273 -0.00000 -0.00000 0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 0.00000 2.89954 R24 2.84229 -0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 0.00000 -0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 -0.00000 0.00000 2.04997 R42 2.04884 0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 -0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 -0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 -0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 -0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 0.00000 -0.00000 0.00000 0.00000 1.91341 A4 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 -0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 -0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 -0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 -0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 -0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A13 2.14603 -0.00000 -0.00000 0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 -0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 0.00000 -0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 -0.00000 -0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A27 1.94549 -0.00000 0.00000 0.00000 0.00000 1.94549 A28 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A29 1.88417 0.00000 -0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 -0.00000 -0.00000 0.00000 -0.00000 1.91124 A31 1.90311 0.00000 -0.00000 0.00000 0.00000 1.90311 A32 1.88959 -0.00000 -0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 0.00000 -0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A35 1.93055 -0.00000 -0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 -0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 0.00000 1.89466 A38 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 -0.00000 -0.00000 -0.00000 -0.00000 1.98143 A40 2.13964 0.00000 -0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 -0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 -0.00000 0.00000 0.00000 0.00000 1.92832 A43 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 0.00000 0.00000 0.00000 0.00000 2.24730 A45 1.98959 -0.00000 -0.00000 -0.00000 -0.00000 1.98959 A46 2.08835 -0.00000 -0.00000 0.00000 -0.00000 2.08835 A47 2.20513 0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09317 0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 -0.00000 -0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 -0.00000 -0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A55 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A56 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A57 2.09451 -0.00000 -0.00000 0.00000 0.00000 2.09451 A58 2.09728 0.00000 0.00000 -0.00000 0.00000 2.09728 A59 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A64 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A66 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A67 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A68 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A69 2.09527 -0.00000 -0.00000 0.00000 -0.00000 2.09527 A70 2.08552 -0.00000 -0.00000 -0.00000 -0.00000 2.08552 A71 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A72 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A73 2.07603 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.130142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962252 7.976455 6.689523 2 9 0 -2.018757 10.803916 2.789790 3 9 0 2.369899 9.382494 -0.061239 4 8 0 1.086278 8.435724 4.455818 5 7 0 1.114151 11.200278 5.100159 6 7 0 2.096284 10.928757 5.985915 7 7 0 2.723677 12.599140 4.592855 8 7 0 -0.483928 7.381196 6.490535 9 7 0 3.759249 4.203544 11.984447 10 6 0 3.034983 11.792274 5.640013 11 6 0 1.507077 12.193461 4.279040 12 6 0 -0.113065 10.439065 5.103834 13 6 0 -0.055378 9.197372 4.170505 14 6 0 -1.348501 8.336353 4.371876 15 6 0 -1.354747 7.108749 3.451422 16 6 0 -1.468039 7.891195 5.803582 17 6 0 -2.180922 7.281033 8.049385 18 6 0 -0.860355 7.035509 7.770726 19 6 0 2.978633 4.687949 11.271729 20 6 0 0.126797 6.442308 8.683740 21 6 0 -0.106233 6.378202 10.065412 22 6 0 0.822692 5.802369 10.916475 23 6 0 2.016650 5.281946 10.396581 24 6 0 2.264917 5.349388 9.019027 25 6 0 1.326712 5.924591 8.176031 26 6 0 0.058436 9.651185 2.719120 27 6 0 1.176154 9.303341 1.958988 28 6 0 1.283460 9.733291 0.644817 29 6 0 0.309815 10.510783 0.036320 30 6 0 -0.809802 10.865623 0.782225 31 6 0 -0.914503 10.434890 2.094897 32 1 0 3.977112 11.845153 6.168740 33 1 0 0.882165 12.584839 3.488357 34 1 0 0.932559 8.015379 5.323114 35 1 0 -2.212062 8.964404 4.134912 36 1 0 -2.731001 7.073118 8.955791 37 1 0 -1.014133 6.798741 10.485700 38 1 0 0.635798 5.759915 11.984136 39 1 0 3.189437 4.948554 8.617311 40 1 0 1.514678 5.971161 7.109263 41 1 0 1.956936 8.699805 2.404501 42 1 0 0.428939 10.828496 -0.993373 43 1 0 -1.603650 11.471435 0.359214 44 1 0 -0.937723 11.093532 4.815578 45 1 0 -0.268810 10.114816 6.134378 46 1 0 -0.466697 6.498852 3.631504 47 1 0 -2.242583 6.497893 3.634922 48 1 0 -1.359706 7.414538 2.402363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908425 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646608 4.245612 4.790392 0.000000 5 N 5.434720 3.912803 5.614380 2.838786 0.000000 6 N 5.899147 5.211944 6.247709 3.094596 1.350138 7 N 7.622009 5.381873 5.668559 4.475923 2.191973 8 N 2.556565 5.269367 7.421271 2.778066 4.367195 9 N 9.351452 12.707949 13.185233 9.040817 10.165837 10 C 7.185316 5.885653 6.225243 4.057856 2.081225 11 C 6.600642 4.071880 5.242520 3.785354 1.347234 12 C 4.086162 3.019864 5.827472 2.423163 1.444133 13 C 4.035593 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846702 15 C 3.717834 3.812208 5.601936 2.954366 5.055136 16 C 1.739205 4.227313 7.165882 2.938965 4.255883 17 C 1.715608 6.332483 9.534586 4.992157 5.908970 18 C 2.544082 6.352363 8.791050 4.091284 5.326904 19 C 8.191764 11.589747 12.281916 8.005215 9.163787 20 C 3.984060 7.639743 9.494780 4.771754 6.037814 21 C 4.701903 8.728079 10.849242 6.092867 7.028193 22 C 6.076149 9.956522 11.649951 6.981700 7.940523 23 C 6.766988 10.229366 11.238562 6.790035 7.993325 24 C 6.296933 9.322292 9.936207 5.633609 7.135454 25 C 4.981472 8.000723 8.994329 4.494840 6.110568 26 C 5.262450 2.376660 3.625666 2.355828 3.030440 27 C 6.423784 3.626213 2.347894 2.644805 3.670037 28 C 7.592826 4.080660 1.342357 4.030668 4.693696 29 C 7.835454 3.617979 2.350851 4.943756 5.173473 30 C 6.919284 2.344291 3.608545 4.795290 4.739003 31 C 5.598908 1.355888 4.067402 3.684256 3.705787 32 H 7.961961 6.960742 6.889156 4.786986 3.123184 33 H 6.801780 3.474915 5.006795 4.265301 2.137459 34 H 4.127729 4.785806 5.738136 0.975973 3.197853 35 H 2.839870 2.287034 6.227106 3.355820 4.122442 36 H 2.450606 7.241941 10.614105 6.056243 6.832609 37 H 4.426414 8.733712 11.373890 6.591732 7.273732 38 H 6.774359 10.817791 12.697293 8.002404 8.787236 39 H 7.122347 9.765785 9.780015 5.822513 7.467343 40 H 4.923443 7.382312 7.986532 3.646693 5.616100 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869116 4.506013 2.593669 5.987582 6.143197 43 H 7.357546 2.554524 4.508830 5.764843 5.471428 44 H 4.162518 2.314375 6.136070 3.360052 2.074263 45 H 3.483591 3.837114 6.773829 2.733712 2.039710 46 H 4.214568 4.653058 5.477045 2.615856 5.172953 47 H 3.469100 4.393880 6.577045 3.938321 5.960454 48 H 4.611252 3.474526 4.883865 3.352959 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415577 6.412243 0.000000 9 N 9.163860 11.233614 7.634467 0.000000 10 C 1.321539 1.358118 5.706464 9.917924 0.000000 11 C 2.204555 1.320292 5.657977 11.326268 2.085112 12 C 2.428804 3.601962 3.378023 10.060784 3.468266 13 C 3.305005 4.412885 2.977363 10.027332 4.294566 14 C 4.603501 5.899392 2.479622 10.055866 5.724202 15 C 5.738095 6.934033 3.173132 10.363671 6.781966 16 C 4.686622 6.418808 1.304024 8.895302 5.960065 17 C 5.988179 8.017790 2.306477 7.761526 7.304932 18 C 5.204291 7.341536 1.378436 6.864124 6.506951 19 C 8.225938 10.356607 6.488661 1.162745 9.065916 20 C 5.593332 7.834903 2.462649 5.394575 6.807639 21 C 6.496224 8.755418 3.732076 4.832574 7.665740 22 C 7.225809 9.476182 4.877386 3.510010 8.283372 23 C 7.165668 9.366133 5.090868 2.592473 8.126888 24 C 6.352761 8.506490 4.251783 3.512791 7.315841 25 C 5.516387 7.703264 2.870716 4.835625 6.616591 26 C 4.056718 4.393726 4.435153 11.367458 4.687826 27 C 4.439004 4.493815 5.194751 11.540803 4.816636 28 C 5.533276 5.086680 6.544343 12.856704 5.679720 29 C 6.226062 5.563270 7.216733 13.944088 6.361614 30 C 5.960513 5.478272 6.695687 13.811202 6.264117 31 C 4.944569 4.915295 5.369551 12.588758 5.478027 32 H 2.100172 2.150119 6.319125 9.605421 1.081645 33 H 3.233340 2.147391 6.160940 12.276288 3.145220 34 H 3.206452 4.975163 1.942034 8.178851 4.334229 35 H 5.083969 6.146750 3.322944 10.951600 6.147654 36 H 6.854838 8.906495 3.349886 7.715604 8.155451 37 H 6.854181 9.074221 4.072066 5.636175 8.050552 38 H 8.051621 10.284225 5.836265 3.489733 9.077078 39 H 6.624353 8.657057 4.892293 3.495330 7.464895 40 H 5.116438 7.191947 2.522984 5.650662 6.193172 41 H 4.220683 4.536695 4.938848 10.734992 4.603703 42 H 7.176389 6.293405 8.290120 14.946731 7.191811 43 H 6.756017 6.158018 7.454994 14.721717 7.036099 44 H 3.256077 3.965137 4.097908 10.996643 4.117077 45 H 2.505636 4.183675 2.765105 9.240763 3.738089 46 H 5.633488 6.950986 2.992137 9.638397 6.657041 47 H 6.632156 7.925061 3.468086 10.535681 7.739739 48 H 6.093886 6.953587 4.181059 11.328306 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380768 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893156 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969384 2.523619 1.504073 2.481474 17 C 7.207551 4.788055 4.820374 3.915443 4.674774 18 C 6.663413 4.388046 4.275890 3.671875 4.348124 19 C 10.363198 8.982030 8.942455 8.924287 9.262595 20 C 7.374436 5.370971 5.290828 4.935187 5.478710 21 C 8.360748 6.411545 6.534542 6.147677 6.770329 22 C 9.239588 7.494091 7.602972 7.346219 7.885106 23 C 9.244080 7.690561 7.641197 7.546569 7.933396 24 C 8.359613 6.847507 6.610516 6.601118 6.869902 25 C 7.383617 5.647285 5.354018 5.238793 5.560071 26 C 3.315882 2.517345 1.524932 2.537688 2.999556 27 C 3.720879 3.583575 2.533517 3.623670 3.667295 28 C 4.394316 4.725592 3.809221 4.771753 4.661050 29 C 4.718635 5.085633 4.353148 5.125935 5.099757 30 C 4.399864 4.398147 3.851319 4.424138 4.640655 31 C 3.705011 3.113844 2.564702 3.126796 3.619005 32 H 3.129434 4.454286 5.221558 6.625901 7.631911 33 H 1.081144 2.864366 3.580397 4.879151 5.915463 34 H 4.344712 2.648710 1.923964 2.492211 3.091437 35 H 4.927431 2.742120 2.169523 1.093772 2.155367 36 H 8.127190 5.746370 5.879659 4.951701 5.673926 37 H 8.601287 6.559601 6.823074 6.313073 7.049341 38 H 10.075621 8.354268 8.564267 8.277800 8.865035 39 H 8.610435 7.307308 6.953802 7.077696 7.211273 40 H 6.835732 5.160761 4.637867 4.613590 4.786179 41 H 3.990225 3.820514 2.723187 3.863752 3.820307 42 H 5.551923 6.133625 5.436981 6.177053 6.064178 43 H 5.055984 5.079276 4.700473 5.098559 5.353198 44 H 2.734001 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173003 46 H 6.061655 4.221148 2.782394 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741725 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723014 3.030480 2.503265 3.718676 1.402651 22 C 5.979325 4.407761 3.774787 2.452798 2.424645 23 C 6.328260 5.208195 4.271680 1.429730 2.802108 24 C 5.543900 4.943374 3.764117 2.453886 2.424551 25 C 4.160130 3.762907 2.486297 3.720413 1.401997 26 C 3.865436 6.248525 5.762349 10.310596 6.773349 27 C 4.875123 7.242419 6.562525 10.548835 7.383018 28 C 6.130001 8.534819 7.915336 11.885299 8.763145 29 C 6.579082 8.991344 8.559665 12.932996 9.558444 30 C 5.873204 8.218325 7.969409 12.749337 9.103673 31 C 4.531130 6.856133 6.616175 11.506437 7.774180 32 H 6.739199 7.892364 7.007148 8.846639 7.095131 33 H 5.737074 7.636480 7.222889 11.284366 8.080425 34 H 2.451356 4.203044 3.188337 7.116476 3.797053 35 H 2.118917 4.261197 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214748 6.607005 2.939207 37 H 4.829257 2.744018 2.729614 4.584263 2.162367 38 H 6.867877 5.072473 4.649563 2.673110 3.408425 39 H 6.186137 5.882496 4.633886 2.675498 3.408149 40 H 3.779938 4.032003 2.685358 4.595206 2.151085 41 H 4.892654 7.141393 6.285172 9.786040 6.919143 42 H 7.643616 10.058198 9.636310 13.951344 10.629038 43 H 6.517488 8.776755 8.669512 13.641700 9.878476 44 H 3.392986 5.151524 5.020602 9.902082 6.142456 45 H 2.547954 3.918386 3.536905 8.147954 4.488103 46 H 2.767531 4.802920 4.192389 8.574538 5.087290 47 H 2.691523 4.483814 4.393684 9.426442 5.577420 48 H 3.436165 5.707984 5.404844 10.243101 6.527681 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044100 9.088130 9.048108 7.941212 6.728589 27 C 8.712925 9.623842 9.384617 8.164760 7.077446 28 C 10.096310 11.007789 10.744717 9.503118 8.439623 29 C 10.855137 11.866338 11.729835 10.542839 9.397985 30 C 10.334869 11.445725 11.471797 10.379193 9.145865 31 C 8.979930 10.114265 10.201101 9.160493 7.895951 32 H 7.857819 8.307021 8.049456 7.297309 6.790206 33 H 9.097083 10.058945 10.116465 9.211518 8.156642 34 H 5.123361 6.016243 5.864041 4.747890 3.558916 35 H 6.803954 8.074516 8.405415 7.547600 6.172036 36 H 2.933185 4.252977 5.274880 5.285304 4.288610 37 H 1.085256 2.133601 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084202 41 H 8.266563 9.062856 8.692449 7.421058 6.435025 42 H 11.932655 12.932962 12.767776 11.560260 10.437062 43 H 11.063162 12.226251 12.335521 11.288828 10.022830 44 H 7.105383 8.265375 8.581984 7.805196 6.567973 45 H 5.426025 6.531235 6.837129 6.119664 4.926665 46 H 6.445127 7.430910 7.308498 6.148852 4.919229 47 H 6.777132 7.930995 8.083293 7.115139 5.804327 48 H 7.833742 8.935998 8.936177 7.821955 6.540033 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662985 5.659346 6.498419 7.268851 7.272453 33 H 3.142702 3.632303 4.046984 4.067659 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302292 8.318354 9.605452 10.031005 9.213104 37 H 8.343058 9.152880 10.522998 11.167884 10.523246 38 H 10.065578 10.646664 12.032761 12.861855 12.395194 39 H 8.167409 8.206750 9.491423 10.623748 10.601612 40 H 5.910717 6.143562 7.483057 8.490370 8.330089 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492249 5.717550 6.138233 5.431568 46 H 3.323465 3.655329 4.737610 5.442785 5.225400 47 H 4.009568 4.729382 5.642828 5.963888 5.409973 48 H 2.667218 3.192921 3.930891 4.239362 3.851912 31 32 33 34 35 31 C 0.000000 32 H 6.520195 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965034 4.924311 0.000000 35 H 2.829779 7.123275 4.806227 3.493010 0.000000 36 H 7.853219 8.691304 8.563111 5.244604 5.204531 37 H 9.145332 8.307524 9.275650 5.649966 6.815984 38 H 11.047891 9.056122 10.900392 7.038778 8.943678 39 H 9.459604 7.360639 9.483803 5.034942 8.086726 40 H 7.139305 6.438319 7.566490 2.776332 5.629819 41 H 3.369205 5.305075 4.174130 3.167979 4.521602 42 H 3.390748 8.057233 4.834880 6.932913 6.062099 43 H 2.135870 8.064438 4.148551 6.558733 4.572883 44 H 2.799367 5.152823 2.701389 3.637386 2.573020 45 H 4.103264 4.585096 3.798313 2.551289 3.016213 46 H 4.249011 7.400537 6.235316 2.668205 3.062461 47 H 4.431188 8.584756 6.843715 3.903112 2.516863 48 H 3.068431 7.892882 5.739110 3.761154 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315931 0.000000 38 H 4.714945 2.459012 0.000000 39 H 6.299200 4.958233 4.302894 0.000000 40 H 4.759176 4.298849 4.957967 2.474824 0.000000 41 H 8.218411 8.817431 10.107313 7.361382 5.456728 42 H 11.093871 12.251144 13.933738 11.599971 9.509219 43 H 9.721998 11.168139 13.144405 11.563642 9.248792 44 H 6.043256 7.113463 9.072578 8.321501 6.124863 45 H 4.824385 5.521401 7.348683 6.694378 4.615312 46 H 5.814197 6.882560 8.457422 6.374089 4.037216 47 H 5.374113 6.966546 8.862227 7.532031 5.144463 48 H 6.704062 8.114122 9.926238 8.087111 5.700906 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973435 4.521664 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496246 6.398240 6.060291 4.768122 4.402129 47 H 4.898808 6.878392 5.989542 4.921027 4.819253 48 H 3.556969 5.136670 4.548888 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2733008407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000013 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1504. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000072 -0.000000846 -0.000000702 2 9 0.000000045 -0.000000069 -0.000000083 3 9 0.000000844 0.000001238 0.000000492 4 8 0.000000191 0.000000304 0.000000108 5 7 -0.000000498 0.000000226 0.000000492 6 7 -0.000000546 0.000000237 0.000000744 7 7 -0.000000705 0.000000582 0.000001057 8 7 0.000000063 -0.000000338 -0.000000304 9 7 -0.000000333 -0.000000309 -0.000000039 10 6 -0.000000655 0.000000550 0.000000952 11 6 -0.000000469 0.000000453 0.000000763 12 6 -0.000000375 -0.000000061 0.000000202 13 6 0.000000125 0.000000121 0.000000027 14 6 0.000000246 -0.000000172 -0.000000325 15 6 0.000000647 -0.000000031 -0.000000534 16 6 -0.000000022 -0.000000361 -0.000000460 17 6 -0.000000180 -0.000000885 -0.000000674 18 6 -0.000000152 -0.000000613 -0.000000347 19 6 -0.000000174 -0.000000435 0.000000015 20 6 -0.000000171 -0.000000520 -0.000000396 21 6 -0.000000406 -0.000000780 -0.000000426 22 6 -0.000000518 -0.000000698 -0.000000310 23 6 -0.000000309 -0.000000379 -0.000000257 24 6 -0.000000024 -0.000000147 -0.000000203 25 6 0.000000004 -0.000000213 -0.000000185 26 6 0.000000275 0.000000361 0.000000118 27 6 0.000000482 0.000000699 0.000000276 28 6 0.000000634 0.000000910 0.000000385 29 6 0.000000590 0.000000823 0.000000280 30 6 0.000000375 0.000000485 0.000000152 31 6 0.000000226 0.000000262 0.000000081 32 1 -0.000000789 0.000000612 0.000001170 33 1 -0.000000434 0.000000391 0.000000739 34 1 0.000000128 0.000000137 0.000000042 35 1 0.000000154 -0.000000305 -0.000000393 36 1 -0.000000350 -0.000001137 -0.000000778 37 1 -0.000000577 -0.000001027 -0.000000500 38 1 -0.000000631 -0.000000932 -0.000000346 39 1 0.000000147 0.000000076 -0.000000022 40 1 0.000000211 -0.000000019 -0.000000186 41 1 0.000000517 0.000000791 0.000000315 42 1 0.000000713 0.000000999 0.000000363 43 1 0.000000342 0.000000388 0.000000092 44 1 -0.000000381 -0.000000153 0.000000156 45 1 -0.000000430 -0.000000224 0.000000141 46 1 0.000000737 0.000000116 -0.000000451 47 1 0.000000730 -0.000000236 -0.000000773 48 1 0.000000777 0.000000128 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001238 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000018 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 62 DE= 4.09D-11 DEPred=-2.13D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00210 0.00258 0.00294 0.00346 0.00631 Eigenvalues --- 0.00802 0.00968 0.01411 0.01571 0.01633 Eigenvalues --- 0.01797 0.01884 0.02009 0.02065 0.02068 Eigenvalues --- 0.02129 0.02141 0.02165 0.02176 0.02187 Eigenvalues --- 0.02193 0.02204 0.02209 0.02227 0.02232 Eigenvalues --- 0.02250 0.02254 0.02267 0.02281 0.02363 Eigenvalues --- 0.02409 0.02471 0.02538 0.03106 0.04430 Eigenvalues --- 0.04679 0.04826 0.05062 0.05348 0.05549 Eigenvalues --- 0.05608 0.05919 0.06399 0.06578 0.07262 Eigenvalues --- 0.07328 0.08287 0.08701 0.09642 0.12602 Eigenvalues --- 0.14550 0.15355 0.15797 0.15920 0.15976 Eigenvalues --- 0.15991 0.15999 0.16005 0.16006 0.16012 Eigenvalues --- 0.16070 0.16114 0.16149 0.16718 0.18497 Eigenvalues --- 0.19114 0.19649 0.20997 0.21746 0.22091 Eigenvalues --- 0.22164 0.22852 0.23066 0.23440 0.23669 Eigenvalues --- 0.23905 0.24593 0.24661 0.24871 0.24882 Eigenvalues --- 0.25052 0.25111 0.25206 0.25893 0.26779 Eigenvalues --- 0.27587 0.29190 0.29646 0.30377 0.31087 Eigenvalues --- 0.31991 0.33161 0.33826 0.34447 0.34531 Eigenvalues --- 0.34620 0.34699 0.34806 0.34958 0.35345 Eigenvalues --- 0.35417 0.35460 0.35465 0.35497 0.35523 Eigenvalues --- 0.35683 0.35893 0.36038 0.36148 0.36505 Eigenvalues --- 0.38429 0.39307 0.41348 0.42000 0.42418 Eigenvalues --- 0.42978 0.44427 0.45390 0.45960 0.46386 Eigenvalues --- 0.46500 0.46874 0.46990 0.47628 0.47927 Eigenvalues --- 0.48017 0.49063 0.50196 0.50270 0.51834 Eigenvalues --- 0.52855 0.53527 0.54291 0.55882 0.59070 Eigenvalues --- 0.63219 0.67044 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.07269194D-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= 2.09508433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 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 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.477122D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962248 7.976464 6.689525 2 9 0 -2.018758 10.803912 2.789788 3 9 0 2.369903 9.382496 -0.061237 4 8 0 1.086281 8.435728 4.455820 5 7 0 1.114147 11.200284 5.100157 6 7 0 2.096283 10.928767 5.985910 7 7 0 2.723665 12.599155 4.592851 8 7 0 -0.483926 7.381194 6.490535 9 7 0 3.759242 4.203525 11.984444 10 6 0 3.034977 11.792288 5.640008 11 6 0 1.507066 12.193470 4.279039 12 6 0 -0.113067 10.439066 5.103834 13 6 0 -0.055376 9.197373 4.170505 14 6 0 -1.348498 8.336351 4.371877 15 6 0 -1.354739 7.108746 3.451424 16 6 0 -1.468036 7.891196 5.803583 17 6 0 -2.180919 7.281041 8.049388 18 6 0 -0.860353 7.035511 7.770728 19 6 0 2.978628 4.687934 11.271727 20 6 0 0.126797 6.442307 8.683740 21 6 0 -0.106226 6.378211 10.065414 22 6 0 0.822696 5.802374 10.916477 23 6 0 2.016647 5.281936 10.396580 24 6 0 2.264908 5.349367 9.019025 25 6 0 1.326705 5.924575 8.176029 26 6 0 0.058438 9.651186 2.719120 27 6 0 1.176158 9.303343 1.958989 28 6 0 1.283463 9.733292 0.644819 29 6 0 0.309816 10.510781 0.036320 30 6 0 -0.809802 10.865619 0.782224 31 6 0 -0.914503 10.434888 2.094896 32 1 0 3.977107 11.845171 6.168732 33 1 0 0.882150 12.584847 3.488358 34 1 0 0.932562 8.015381 5.323116 35 1 0 -2.212060 8.964400 4.134910 36 1 0 -2.730997 7.073129 8.955796 37 1 0 -1.014121 6.798763 10.485704 38 1 0 0.635807 5.759929 11.984139 39 1 0 3.189422 4.948522 8.617307 40 1 0 1.514666 5.971137 7.109260 41 1 0 1.956941 8.699809 2.404504 42 1 0 0.428940 10.828493 -0.993374 43 1 0 -1.603651 11.471429 0.359212 44 1 0 -0.937727 11.093531 4.815578 45 1 0 -0.268810 10.114818 6.134379 46 1 0 -0.466689 6.498850 3.631510 47 1 0 -2.242574 6.497888 3.634923 48 1 0 -1.359696 7.414533 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908420 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646606 4.245612 4.790392 0.000000 5 N 5.434713 3.912800 5.614380 2.838788 0.000000 6 N 5.899144 5.211942 6.247704 3.094595 1.350138 7 N 7.622002 5.381868 5.668560 4.475927 2.191973 8 N 2.556565 5.269367 7.421271 2.778067 4.367200 9 N 9.351452 12.707953 13.185235 9.040821 10.165853 10 C 7.185312 5.885650 6.225240 4.057858 2.081225 11 C 6.600633 4.071876 5.242524 3.785358 1.347234 12 C 4.086155 3.019864 5.827472 2.423163 1.444133 13 C 4.035590 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846703 15 C 3.717838 3.812209 5.601936 2.954365 5.055137 16 C 1.739205 4.227312 7.165882 2.938965 4.255883 17 C 1.715609 6.332479 9.534586 4.992156 5.908966 18 C 2.544082 6.352362 8.791050 4.091284 5.326906 19 C 8.191764 11.589751 12.281919 8.005219 9.163802 20 C 3.984060 7.639743 9.494781 4.771755 6.037821 21 C 4.701903 8.728077 10.849240 6.092864 7.028191 22 C 6.076149 9.956521 11.649950 6.981699 7.940526 23 C 6.766988 10.229369 11.238564 6.790038 7.993338 24 C 6.296932 9.322298 9.936212 5.633615 7.135475 25 C 4.981471 8.000727 8.994334 4.494847 6.110588 26 C 5.262447 2.376660 3.625666 2.355828 3.030439 27 C 6.423782 3.626213 2.347894 2.644806 3.670036 28 C 7.592825 4.080660 1.342358 4.030668 4.693695 29 C 7.835452 3.617979 2.350851 4.943756 5.173472 30 C 6.919281 2.344291 3.608545 4.795290 4.739001 31 C 5.598904 1.355888 4.067402 3.684255 3.705785 32 H 7.961958 6.960739 6.889150 4.786987 3.123184 33 H 6.801769 3.474910 5.006803 4.265307 2.137459 34 H 4.127728 4.785806 5.738136 0.975973 3.197857 35 H 2.839870 2.287033 6.227105 3.355820 4.122442 36 H 2.450606 7.241938 10.614105 6.056242 6.832604 37 H 4.426415 8.733706 11.373885 6.591725 7.273722 38 H 6.774360 10.817789 12.697290 8.002400 8.787234 39 H 7.122347 9.765792 9.780024 5.822524 7.467372 40 H 4.923441 7.382319 7.986541 3.646707 5.616128 41 H 6.563769 4.514629 2.591616 2.244033 3.772164 42 H 8.869113 4.506013 2.593669 5.987582 6.143196 43 H 7.357542 2.554524 4.508830 5.764843 5.471426 44 H 4.162507 2.314375 6.136072 3.360052 2.074263 45 H 3.483584 3.837115 6.773828 2.733710 2.039711 46 H 4.214572 4.653060 5.477047 2.615855 5.172953 47 H 3.469108 4.393880 6.577044 3.938321 5.960454 48 H 4.611257 3.474529 4.883863 3.352957 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415585 6.412250 0.000000 9 N 9.163881 11.233640 7.634467 0.000000 10 C 1.321539 1.358118 5.706472 9.917951 0.000000 11 C 2.204555 1.320292 5.657982 11.326287 2.085112 12 C 2.428804 3.601962 3.378026 10.060792 3.468266 13 C 3.305004 4.412886 2.977365 10.027336 4.294566 14 C 4.603502 5.899393 2.479622 10.055866 5.724204 15 C 5.738095 6.934034 3.173128 10.363664 6.781967 16 C 4.686625 6.418809 1.304024 8.895302 5.960068 17 C 5.988179 8.017787 2.306477 7.761526 7.304932 18 C 5.204297 7.341540 1.378436 6.864124 6.506957 19 C 8.225958 10.356631 6.488661 1.162745 9.065941 20 C 5.593343 7.834914 2.462649 5.394575 6.807652 21 C 6.496226 8.755419 3.732076 4.832575 7.665742 22 C 7.225815 9.476188 4.877386 3.510010 8.283380 23 C 7.165685 9.366153 5.090868 2.592473 8.126910 24 C 6.352788 8.506521 4.251784 3.512791 7.315873 25 C 5.516413 7.703290 2.870717 4.835625 6.616620 26 C 4.056715 4.393726 4.435154 11.367461 4.687823 27 C 4.439000 4.493816 5.194751 11.540806 4.816633 28 C 5.533272 5.086680 6.544343 12.856707 5.679717 29 C 6.226058 5.563268 7.216733 13.944091 6.361610 30 C 5.960509 5.478268 6.695688 13.811205 6.264112 31 C 4.944566 4.915292 5.369552 12.588762 5.478023 32 H 2.100172 2.150119 6.319135 9.605453 1.081645 33 H 3.233340 2.147390 6.160944 12.276306 3.145220 34 H 3.206455 4.975170 1.942035 8.178854 4.334235 35 H 5.083970 6.146749 3.322944 10.951601 6.147655 36 H 6.854836 8.906490 3.349886 7.715603 8.155450 37 H 6.854172 9.074210 4.072064 5.636175 8.050544 38 H 8.051622 10.284225 5.836264 3.489734 9.077080 39 H 6.624389 8.657099 4.892294 3.495329 7.464938 40 H 5.116472 7.191983 2.522985 5.650662 6.193210 41 H 4.220680 4.536698 4.938849 10.734995 4.603702 42 H 7.176385 6.293403 8.290120 14.946734 7.191806 43 H 6.756014 6.158013 7.454994 14.721721 7.036094 44 H 3.256077 3.965136 4.097909 10.996651 4.117077 45 H 2.505637 4.183675 2.765108 9.240771 3.738090 46 H 5.633488 6.950989 2.992132 9.638388 6.657042 47 H 6.632156 7.925062 3.468082 10.535672 7.739740 48 H 6.093884 6.953587 4.181056 11.328298 6.997158 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448397 2.969383 2.523619 1.504073 2.481474 17 C 7.207546 4.788050 4.820372 3.915443 4.674776 18 C 6.663416 4.388046 4.275890 3.671874 4.348122 19 C 10.363216 8.982038 8.942459 8.924287 9.262588 20 C 7.374444 5.370973 5.290829 4.935187 5.478707 21 C 8.360747 6.411542 6.534539 6.147676 6.770327 22 C 9.239592 7.494090 7.602971 7.346218 7.885103 23 C 9.244095 7.690568 7.641200 7.546569 7.933389 24 C 8.359637 6.847519 6.610523 6.601118 6.869893 25 C 7.383638 5.647297 5.354025 5.238793 5.560063 26 C 3.315883 2.517345 1.524932 2.537688 2.999557 27 C 3.720882 3.583575 2.533517 3.623670 3.667296 28 C 4.394318 4.725593 3.809221 4.771753 4.661050 29 C 4.718635 5.085634 4.353148 5.125934 5.099757 30 C 4.399862 4.398147 3.851319 4.424138 4.640656 31 C 3.705008 3.113844 2.564702 3.126795 3.619005 32 H 3.129434 4.454286 5.221558 6.625902 7.631912 33 H 1.081144 2.864366 3.580399 4.879151 5.915465 34 H 4.344718 2.648711 1.923964 2.492210 3.091434 35 H 4.927430 2.742120 2.169523 1.093772 2.155367 36 H 8.127184 5.746364 5.879657 4.951701 5.673928 37 H 8.601275 6.559591 6.823068 6.313071 7.049341 38 H 10.075620 8.354264 8.564264 8.277799 8.865032 39 H 8.610468 7.307325 6.953812 7.077696 7.211263 40 H 6.835762 5.160779 4.637878 4.613590 4.786168 41 H 3.990230 3.820514 2.723188 3.863753 3.820308 42 H 5.551924 6.133626 5.436981 6.177052 6.064179 43 H 5.055981 5.079276 4.700473 5.098558 5.353199 44 H 2.734000 1.091549 2.188624 2.822701 4.232414 45 H 3.304060 1.091520 2.178086 2.726735 4.173004 46 H 6.061658 4.221148 2.782395 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741725 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723013 3.030481 2.503265 3.718676 1.402651 22 C 5.979324 4.407761 3.774787 2.452799 2.424645 23 C 6.328260 5.208195 4.271680 1.429730 2.802108 24 C 5.543901 4.943373 3.764117 2.453886 2.424551 25 C 4.160130 3.762906 2.486296 3.720413 1.401997 26 C 3.865436 6.248524 5.762349 10.310599 6.773350 27 C 4.875123 7.242418 6.562525 10.548838 7.383019 28 C 6.130001 8.534818 7.915336 11.885302 8.763146 29 C 6.579081 8.991342 8.559665 12.932999 9.558444 30 C 5.873203 8.218323 7.969408 12.749340 9.103674 31 C 4.531129 6.856131 6.616174 11.506441 7.774181 32 H 6.739202 7.892365 7.007156 8.846669 7.095146 33 H 5.737073 7.636474 7.222890 11.284382 8.080430 34 H 2.451356 4.203044 3.188337 7.116478 3.797054 35 H 2.118916 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080457 2.214748 6.607004 2.939207 37 H 4.829256 2.744020 2.729614 4.584264 2.162366 38 H 6.867877 5.072474 4.649563 2.673110 3.408425 39 H 6.186137 5.882495 4.633886 2.675498 3.408149 40 H 3.779938 4.032002 2.685357 4.595206 2.151085 41 H 4.892654 7.141393 6.285173 9.786043 6.919144 42 H 7.643615 10.058196 9.636310 13.951347 10.629039 43 H 6.517487 8.776753 8.669511 13.641703 9.878476 44 H 3.392982 5.151517 5.020600 9.902089 6.142457 45 H 2.547953 3.918381 3.536905 8.147961 4.488105 46 H 2.767530 4.802921 4.192386 8.574529 5.087284 47 H 2.691523 4.483818 4.393683 9.426434 5.577415 48 H 3.436165 5.707986 5.404843 10.243095 6.527677 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044097 9.088129 9.048111 7.941218 6.728595 27 C 8.712923 9.623840 9.384619 8.164766 7.077452 28 C 10.096307 11.007787 10.744719 9.503124 8.439629 29 C 10.855135 11.866337 11.729837 10.542844 9.397990 30 C 10.334866 11.445723 11.471799 10.379199 9.145870 31 C 8.979927 10.114264 10.201103 9.160499 7.895956 32 H 7.857823 8.307032 8.049482 7.297347 6.790238 33 H 9.097081 10.058947 10.116478 9.211540 8.156661 34 H 5.123358 6.016241 5.864043 4.747896 3.558924 35 H 6.803953 8.074516 8.405416 7.547601 6.172037 36 H 2.933186 4.252978 5.274879 5.285302 4.288608 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266560 9.062854 8.692451 7.421064 6.435032 42 H 11.932653 12.932960 12.767778 11.560265 10.437066 43 H 11.063159 12.226250 12.335523 11.288833 10.022834 44 H 7.105378 8.265373 8.581989 7.805206 6.567982 45 H 5.426021 6.531234 6.837135 6.119676 4.926677 46 H 6.445123 7.430905 7.308489 6.148841 4.919219 47 H 6.777132 7.930993 8.083286 7.115128 5.804316 48 H 7.833740 8.935995 8.936170 7.821947 6.540025 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662982 5.659342 6.498414 7.268845 7.272448 33 H 3.142705 3.632310 4.046991 4.067663 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040981 4.999061 5.054660 4.101398 36 H 7.302290 8.318354 9.605451 10.031004 9.213102 37 H 8.343052 9.152874 10.522993 11.167879 10.523241 38 H 10.065575 10.646661 12.032758 12.861852 12.395191 39 H 8.167418 8.206759 9.491432 10.623756 10.601621 40 H 5.910727 6.143572 7.483066 8.490378 8.330096 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979118 4.917232 4.973658 4.041814 45 H 3.462085 4.492249 5.717550 6.138234 5.431569 46 H 3.323467 3.655331 4.737612 5.442787 5.225402 47 H 4.009568 4.729382 5.642827 5.963887 5.409972 48 H 2.667218 3.192920 3.930890 4.239362 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520191 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965039 4.924316 0.000000 35 H 2.829778 7.123276 4.806225 3.493010 0.000000 36 H 7.853217 8.691304 8.563103 5.244603 5.204531 37 H 9.145326 8.307517 9.275638 5.649960 6.815983 38 H 11.047888 9.056126 10.900389 7.038775 8.943678 39 H 9.459612 7.360688 9.483833 5.034952 8.086728 40 H 7.139313 6.438361 7.566516 2.776345 5.629820 41 H 3.369205 5.305072 4.174139 3.167979 4.521602 42 H 3.390749 8.057226 4.834884 6.932912 6.062097 43 H 2.135870 8.064433 4.148549 6.558733 4.572882 44 H 2.799368 5.152823 2.701387 3.637386 2.573019 45 H 4.103265 4.585097 3.798312 2.551289 3.016216 46 H 4.249013 7.400539 6.235320 2.668202 3.062461 47 H 4.431188 8.584757 6.843716 3.903110 2.516863 48 H 3.068433 7.892880 5.739112 3.761151 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315936 0.000000 38 H 4.714947 2.459013 0.000000 39 H 6.299198 4.958233 4.302894 0.000000 40 H 4.759173 4.298849 4.957968 2.474824 0.000000 41 H 8.218411 8.817425 10.107309 7.361392 5.456739 42 H 11.093869 12.251138 13.933735 11.599979 9.509227 43 H 9.721995 11.168133 13.144403 11.563650 9.248798 44 H 6.043248 7.113451 9.072573 8.321516 6.124878 45 H 4.824379 5.521389 7.348679 6.694394 4.615330 46 H 5.814199 6.882559 8.457418 6.374076 4.037202 47 H 5.374117 6.966550 8.862226 7.532016 5.144448 48 H 6.704065 8.114122 9.926235 8.087101 5.700896 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973437 4.521666 0.000000 45 H 4.568171 7.197294 6.080686 1.773292 0.000000 46 H 3.496247 6.398242 6.060293 4.768122 4.402128 47 H 4.898808 6.878391 5.989542 4.921026 4.819253 48 H 3.556968 5.136670 4.548889 4.420032 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730741613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000002 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3625 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3636 721. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 -0.000000846 -0.000000672 2 9 0.000000015 -0.000000052 -0.000000061 3 9 0.000000785 0.000001255 0.000000537 4 8 0.000000218 0.000000356 0.000000036 5 7 -0.000000425 0.000000131 0.000000639 6 7 -0.000000615 0.000000279 0.000000663 7 7 -0.000000616 0.000000601 0.000001055 8 7 0.000000057 -0.000000280 -0.000000400 9 7 -0.000000355 -0.000000290 -0.000000053 10 6 -0.000000715 0.000000516 0.000000976 11 6 -0.000000487 0.000000461 0.000000736 12 6 -0.000000304 0.000000022 0.000000224 13 6 0.000000059 0.000000048 0.000000051 14 6 0.000000244 -0.000000165 -0.000000315 15 6 0.000000619 -0.000000022 -0.000000510 16 6 0.000000021 -0.000000449 -0.000000380 17 6 -0.000000294 -0.000000903 -0.000000651 18 6 -0.000000110 -0.000000579 -0.000000440 19 6 -0.000000227 -0.000000401 -0.000000043 20 6 -0.000000139 -0.000000537 -0.000000386 21 6 -0.000000416 -0.000000812 -0.000000360 22 6 -0.000000516 -0.000000710 -0.000000306 23 6 -0.000000255 -0.000000409 -0.000000219 24 6 0.000000004 -0.000000159 -0.000000144 25 6 0.000000007 -0.000000179 -0.000000235 26 6 0.000000264 0.000000355 0.000000177 27 6 0.000000527 0.000000694 0.000000215 28 6 0.000000641 0.000000948 0.000000261 29 6 0.000000605 0.000000793 0.000000352 30 6 0.000000425 0.000000480 0.000000105 31 6 0.000000200 0.000000283 0.000000009 32 1 -0.000000787 0.000000611 0.000001167 33 1 -0.000000471 0.000000411 0.000000693 34 1 0.000000103 0.000000102 0.000000112 35 1 0.000000176 -0.000000299 -0.000000394 36 1 -0.000000371 -0.000001127 -0.000000770 37 1 -0.000000576 -0.000001044 -0.000000502 38 1 -0.000000638 -0.000000940 -0.000000357 39 1 0.000000152 0.000000094 -0.000000028 40 1 0.000000222 -0.000000017 -0.000000165 41 1 0.000000528 0.000000768 0.000000343 42 1 0.000000712 0.000000993 0.000000388 43 1 0.000000349 0.000000385 0.000000100 44 1 -0.000000399 -0.000000159 0.000000166 45 1 -0.000000428 -0.000000224 0.000000107 46 1 0.000000743 0.000000115 -0.000000451 47 1 0.000000746 -0.000000233 -0.000000783 48 1 0.000000773 0.000000133 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000496 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 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 63 Trust test= 0.00D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00188 0.00247 0.00295 0.00338 0.00654 Eigenvalues --- 0.00804 0.00969 0.01396 0.01588 0.01643 Eigenvalues --- 0.01797 0.01886 0.02012 0.02063 0.02069 Eigenvalues --- 0.02129 0.02141 0.02168 0.02176 0.02186 Eigenvalues --- 0.02194 0.02204 0.02209 0.02227 0.02233 Eigenvalues --- 0.02250 0.02255 0.02266 0.02279 0.02364 Eigenvalues --- 0.02410 0.02468 0.02540 0.03111 0.04420 Eigenvalues --- 0.04674 0.04804 0.05138 0.05374 0.05555 Eigenvalues --- 0.05613 0.05949 0.06464 0.06609 0.07279 Eigenvalues --- 0.07327 0.08290 0.08715 0.09641 0.12637 Eigenvalues --- 0.14773 0.15444 0.15826 0.15919 0.15973 Eigenvalues --- 0.15994 0.16001 0.16005 0.16006 0.16012 Eigenvalues --- 0.16073 0.16118 0.16154 0.16713 0.18570 Eigenvalues --- 0.19113 0.19855 0.21024 0.21895 0.22037 Eigenvalues --- 0.22149 0.22868 0.23017 0.23440 0.23668 Eigenvalues --- 0.23909 0.24575 0.24744 0.24858 0.24943 Eigenvalues --- 0.25056 0.25131 0.25224 0.25899 0.26787 Eigenvalues --- 0.27632 0.29200 0.29689 0.30434 0.31120 Eigenvalues --- 0.32051 0.33160 0.33875 0.34450 0.34531 Eigenvalues --- 0.34617 0.34698 0.34808 0.34984 0.35342 Eigenvalues --- 0.35417 0.35457 0.35467 0.35498 0.35518 Eigenvalues --- 0.35690 0.35898 0.36046 0.36149 0.36571 Eigenvalues --- 0.38306 0.39389 0.41383 0.42049 0.42414 Eigenvalues --- 0.42947 0.44474 0.45392 0.45864 0.46318 Eigenvalues --- 0.46694 0.46883 0.47078 0.47630 0.47922 Eigenvalues --- 0.48021 0.49098 0.50251 0.50572 0.52765 Eigenvalues --- 0.53003 0.53487 0.54276 0.55863 0.59095 Eigenvalues --- 0.63336 0.67259 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.18865733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87992798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93744 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10655 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01139 D103 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D105 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D106 3.12641 -0.00000 0.00000 -0.00000 -0.00000 3.12641 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D109 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D112 -3.13796 -0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D115 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D116 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.679367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962258 7.976447 6.689522 2 9 0 -2.018754 10.803924 2.789794 3 9 0 2.369887 9.382478 -0.061246 4 8 0 1.086274 8.435721 4.455816 5 7 0 1.114163 11.200273 5.100156 6 7 0 2.096289 10.928754 5.985919 7 7 0 2.723699 12.599123 4.592850 8 7 0 -0.483929 7.381204 6.490539 9 7 0 3.759257 4.203562 11.984449 10 6 0 3.034995 11.792263 5.640016 11 6 0 1.507099 12.193448 4.279032 12 6 0 -0.113058 10.439068 5.103833 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348506 8.336360 4.371880 15 6 0 -1.354761 7.108758 3.451423 16 6 0 -1.468043 7.891199 5.803585 17 6 0 -2.180928 7.281022 8.049383 18 6 0 -0.860358 7.035507 7.770727 19 6 0 2.978640 4.687963 11.271730 20 6 0 0.126795 6.442309 8.683741 21 6 0 -0.106253 6.378162 10.065408 22 6 0 0.822673 5.802333 10.916471 23 6 0 2.016654 5.281956 10.396582 24 6 0 2.264939 5.349437 9.019034 25 6 0 1.326732 5.924636 8.176038 26 6 0 0.058433 9.651184 2.719119 27 6 0 1.176148 9.303333 1.958984 28 6 0 1.283452 9.733281 0.644813 29 6 0 0.309809 10.510777 0.036318 30 6 0 -0.809804 10.865623 0.782225 31 6 0 -0.914504 10.434893 2.094898 32 1 0 3.977122 11.845141 6.168748 33 1 0 0.882193 12.584822 3.488342 34 1 0 0.932556 8.015378 5.323114 35 1 0 -2.212064 8.964417 4.134919 36 1 0 -2.731010 7.073103 8.955787 37 1 0 -1.014172 6.798665 10.485694 38 1 0 0.635764 5.759848 11.984128 39 1 0 3.189477 4.948639 8.617321 40 1 0 1.514713 5.971237 7.109274 41 1 0 1.956928 8.699793 2.404496 42 1 0 0.428932 10.828489 -0.993376 43 1 0 -1.603650 11.471439 0.359216 44 1 0 -0.937713 11.093540 4.815578 45 1 0 -0.268803 10.114820 6.134378 46 1 0 -0.466714 6.498856 3.631502 47 1 0 -2.242599 6.497906 3.634926 48 1 0 -1.359722 7.414548 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908432 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646610 4.245612 4.790393 0.000000 5 N 5.434735 3.912804 5.614383 2.838785 0.000000 6 N 5.899159 5.211946 6.247722 3.094601 1.350137 7 N 7.622025 5.381878 5.668562 4.475919 2.191973 8 N 2.556564 5.269366 7.421270 2.778064 4.367190 9 N 9.351453 12.707945 13.185230 9.040814 10.165824 10 C 7.185329 5.885657 6.225256 4.057858 2.081224 11 C 6.600660 4.071884 5.242515 3.785347 1.347234 12 C 4.086178 3.019863 5.827473 2.423163 1.444133 13 C 4.035598 2.888289 4.880973 1.401744 2.498737 14 C 2.846963 3.006843 5.879916 2.438251 3.846702 15 C 3.717824 3.812204 5.601933 2.954368 5.055136 16 C 1.739204 4.227314 7.165881 2.938965 4.255886 17 C 1.715608 6.332489 9.534586 4.992160 5.908984 18 C 2.544082 6.352365 8.791050 4.091284 5.326908 19 C 8.191765 11.589744 12.281913 8.005212 9.163775 20 C 3.984060 7.639743 9.494780 4.771754 6.037813 21 C 4.701902 8.728092 10.849253 6.092880 7.028221 22 C 6.076148 9.956531 11.649960 6.981710 7.940544 23 C 6.766989 10.229364 11.238559 6.790032 7.993316 24 C 6.296935 9.322279 9.936192 5.633591 7.135416 25 C 4.981474 8.000709 8.994314 4.494820 6.110530 26 C 5.262454 2.376660 3.625666 2.355828 3.030442 27 C 6.423785 3.626213 2.347894 2.644806 3.670039 28 C 7.592827 4.080660 1.342357 4.030668 4.693699 29 C 7.835456 3.617979 2.350851 4.943756 5.173475 30 C 6.919289 2.344291 3.608545 4.795290 4.739005 31 C 5.598913 1.355889 4.067402 3.684255 3.705789 32 H 7.961971 6.960746 6.889175 4.786990 3.123183 33 H 6.801800 3.474919 5.006777 4.265290 2.137459 34 H 4.127730 4.785805 5.738137 0.975972 3.197850 35 H 2.839871 2.287033 6.227106 3.355820 4.122441 36 H 2.450605 7.241948 10.614106 6.056246 6.832626 37 H 4.426413 8.733737 11.373913 6.591756 7.273787 38 H 6.774358 10.817808 12.697310 8.002421 8.787273 39 H 7.122349 9.765762 9.779988 5.822484 7.467282 40 H 4.923446 7.382287 7.986504 3.646653 5.616031 41 H 6.563769 4.514629 2.591617 2.244034 3.772165 42 H 8.869117 4.506013 2.593670 5.987582 6.143200 43 H 7.357551 2.554525 4.508830 5.764843 5.471431 44 H 4.162537 2.314375 6.136071 3.360052 2.074264 45 H 3.483608 3.837113 6.773829 2.733711 2.039710 46 H 4.214559 4.653055 5.477040 2.615858 5.172953 47 H 3.469085 4.393877 6.577041 3.938322 5.960454 48 H 4.611244 3.474521 4.883862 3.352962 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415572 6.412237 0.000000 9 N 9.163843 11.233591 7.634467 0.000000 10 C 1.321539 1.358118 5.706458 9.917901 0.000000 11 C 2.204555 1.320292 5.657972 11.326250 2.085112 12 C 2.428803 3.601962 3.378022 10.060777 3.468266 13 C 3.305009 4.412885 2.977362 10.027328 4.294569 14 C 4.603503 5.899392 2.479623 10.055867 5.724203 15 C 5.738099 6.934032 3.173137 10.363680 6.781970 16 C 4.686624 6.418810 1.304025 8.895303 5.960067 17 C 5.988190 8.017804 2.306477 7.761527 7.304943 18 C 5.204293 7.341538 1.378436 6.864125 6.506952 19 C 8.225923 10.356587 6.488661 1.162745 9.065895 20 C 5.593329 7.834899 2.462649 5.394575 6.807634 21 C 6.496253 8.755448 3.732080 4.832574 7.665769 22 C 7.225830 9.476204 4.877389 3.510010 8.283393 23 C 7.165655 9.366117 5.090868 2.592473 8.126871 24 C 6.352716 8.506439 4.251781 3.512791 7.315787 25 C 5.516342 7.703215 2.870712 4.835625 6.616541 26 C 4.056726 4.393728 4.435152 11.367454 4.687832 27 C 4.439015 4.493817 5.194750 11.540800 4.816646 28 C 5.533288 5.086684 6.544342 12.856700 5.679732 29 C 6.226072 5.563275 7.216732 13.944084 6.361625 30 C 5.960520 5.478277 6.695686 13.811198 6.264126 31 C 4.944575 4.915300 5.369550 12.588755 5.478034 32 H 2.100172 2.150119 6.319119 9.605393 1.081645 33 H 3.233340 2.147391 6.160935 12.276272 3.145220 34 H 3.206454 4.975158 1.942032 8.178849 4.334229 35 H 5.083967 6.146750 3.322943 10.951599 6.147654 36 H 6.854850 8.906512 3.349887 7.715608 8.155465 37 H 6.854238 9.074283 4.072073 5.636173 8.050613 38 H 8.051660 10.284267 5.836269 3.489733 9.077120 39 H 6.624281 8.656975 4.892288 3.495331 7.464810 40 H 5.116359 7.191864 2.522976 5.650662 6.193086 41 H 4.220696 4.536695 4.938847 10.734989 4.603714 42 H 7.176399 6.293411 8.290119 14.946728 7.191823 43 H 6.756023 6.158025 7.454993 14.721714 7.036107 44 H 3.256075 3.965139 4.097908 10.996637 4.117076 45 H 2.505631 4.183675 2.765102 9.240756 3.738086 46 H 5.633495 6.950984 2.992144 9.638409 6.657045 47 H 6.632159 7.925060 3.468091 10.535693 7.739741 48 H 6.093892 6.953586 4.181064 11.328315 6.997164 11 12 13 14 15 11 C 0.000000 12 C 2.526471 0.000000 13 C 3.380766 1.554424 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893153 3.919598 2.562769 1.534369 0.000000 16 C 5.448401 2.969389 2.523620 1.504073 2.481474 17 C 7.207567 4.788069 4.820379 3.915443 4.674769 18 C 6.663418 4.388052 4.275892 3.671875 4.348124 19 C 10.363183 8.982024 8.942452 8.924288 9.262603 20 C 7.374435 5.370972 5.290828 4.935188 5.478714 21 C 8.360778 6.411570 6.534556 6.147681 6.770328 22 C 9.239610 7.494109 7.602982 7.346222 7.885107 23 C 9.244068 7.690557 7.641194 7.546570 7.933403 24 C 8.359570 6.847482 6.610500 6.601116 6.869914 25 C 7.383575 5.647258 5.354001 5.238790 5.560083 26 C 3.315880 2.517345 1.524932 2.537687 2.999553 27 C 3.720875 3.583576 2.533517 3.623669 3.667292 28 C 4.394313 4.725594 3.809222 4.771752 4.661046 29 C 4.718633 5.085633 4.353148 5.125934 5.099752 30 C 4.399865 4.398147 3.851319 4.424138 4.640650 31 C 3.705012 3.113844 2.564702 3.126795 3.619000 32 H 3.129434 4.454285 5.221562 6.625902 7.631916 33 H 1.081144 2.864367 3.580391 4.879148 5.915455 34 H 4.344706 2.648710 1.923963 2.492211 3.091440 35 H 4.927431 2.742118 2.169522 1.093772 2.155367 36 H 8.127210 5.746385 5.879664 4.951700 5.673919 37 H 8.601346 6.559647 6.823100 6.313082 7.049335 38 H 10.075661 8.354298 8.564284 8.277805 8.865033 39 H 8.610366 7.307266 6.953776 7.077691 7.211290 40 H 6.835659 5.160711 4.637834 4.613583 4.786199 41 H 3.990219 3.820515 2.723187 3.863751 3.820305 42 H 5.551922 6.133625 5.436981 6.177052 6.064174 43 H 5.055987 5.079276 4.700473 5.098558 5.353194 44 H 2.734005 1.091549 2.188626 2.822704 4.232415 45 H 3.304062 1.091520 2.178085 2.726733 4.173004 46 H 6.061651 4.221149 2.782394 2.168442 1.092262 47 H 6.849402 4.714381 3.515380 2.173113 1.093193 48 H 5.880342 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723017 3.030477 2.503265 3.718676 1.402652 22 C 5.979327 4.407759 3.774787 2.452798 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453886 2.424552 25 C 4.160128 3.762911 2.486297 3.720413 1.401997 26 C 3.865437 6.248529 5.762351 10.310593 6.773349 27 C 4.875123 7.242421 6.562526 10.548832 7.383017 28 C 6.130001 8.534820 7.915337 11.885296 8.763145 29 C 6.579082 8.991346 8.559666 12.932993 9.558444 30 C 5.873204 8.218329 7.969410 12.749334 9.103673 31 C 4.531130 6.856138 6.616177 11.506434 7.774180 32 H 6.739200 7.892373 7.007148 8.846615 7.095125 33 H 5.737077 7.636498 7.222894 11.284352 8.080424 34 H 2.451356 4.203047 3.188338 7.116473 3.797052 35 H 2.118917 4.261198 4.332078 9.806402 5.702899 36 H 3.492957 1.080457 2.214750 6.607010 2.939210 37 H 4.829262 2.744012 2.729615 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882501 4.633886 2.675499 3.408149 40 H 3.779935 4.032010 2.685359 4.595206 2.151086 41 H 4.892653 7.141394 6.285172 9.786037 6.919142 42 H 7.643616 10.058200 9.636311 13.951341 10.629038 43 H 6.517489 8.776760 8.669514 13.641697 9.878476 44 H 3.392991 5.151540 5.020609 9.902077 6.142459 45 H 2.547958 3.918403 3.536912 8.147948 4.488105 46 H 2.767531 4.802915 4.192391 8.574549 5.087295 47 H 2.691521 4.483804 4.393684 9.426452 5.577423 48 H 3.436165 5.707979 5.404845 10.243110 6.527685 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044113 9.088140 9.048106 7.941197 6.728573 27 C 8.712938 9.623852 9.384614 8.164745 7.077430 28 C 10.096322 11.007799 10.744714 9.503103 8.439608 29 C 10.855149 11.866348 11.729832 10.542824 9.397971 30 C 10.334881 11.445734 11.471794 10.379179 9.145851 31 C 8.979942 10.114275 10.201099 9.160479 7.895936 32 H 7.857848 8.307042 8.049436 7.297250 6.790151 33 H 9.097112 10.058967 10.116454 9.211478 8.156604 34 H 5.123373 6.016252 5.864039 4.747874 3.558897 35 H 6.803958 8.074518 8.405414 7.547596 6.172031 36 H 2.933180 4.252975 5.274885 5.285312 4.288618 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157671 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143981 1.084201 41 H 8.266575 9.062865 8.692446 7.421042 6.435008 42 H 11.932667 12.932971 12.767774 11.560246 10.437048 43 H 11.063175 12.226261 12.335519 11.288815 10.022817 44 H 7.105408 8.265393 8.581981 7.805173 6.567949 45 H 5.426051 6.531254 6.837125 6.119637 4.926636 46 H 6.445126 7.430912 7.308507 6.148869 4.919246 47 H 6.777124 7.930991 8.083302 7.115160 5.804348 48 H 7.833742 8.936000 8.936184 7.821967 6.540044 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383863 1.391340 0.000000 31 C 1.396588 2.381118 2.725072 2.396341 1.385496 32 H 5.662994 5.659359 6.498435 7.268865 7.272464 33 H 3.142693 3.632288 4.046969 4.067648 3.625130 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999063 5.054662 4.101399 36 H 7.302295 8.318357 9.605454 10.031008 9.213108 37 H 8.343083 9.152904 10.523022 11.167908 10.523271 38 H 10.065595 10.646681 12.032778 12.861872 12.395210 39 H 8.167383 8.206723 9.491397 10.623722 10.601588 40 H 5.910687 6.143531 7.483028 8.490343 8.330063 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165285 1.084501 44 H 2.732734 3.979118 4.917231 4.973656 4.041812 45 H 3.462085 4.492249 5.717551 6.138233 5.431567 46 H 3.323461 3.655325 4.737605 5.442780 5.225394 47 H 4.009565 4.729380 5.642824 5.963883 5.409968 48 H 2.667215 3.192919 3.930888 4.239357 3.851906 31 32 33 34 35 31 C 0.000000 32 H 6.520204 0.000000 33 H 3.129218 4.160563 0.000000 34 H 4.437010 4.965034 4.924302 0.000000 35 H 2.829779 7.123275 4.806228 3.493009 0.000000 36 H 7.853224 8.691315 8.563133 5.244607 5.204530 37 H 9.145357 8.307584 9.275708 5.649989 6.815993 38 H 11.047907 9.056165 10.900431 7.038794 8.943683 39 H 9.459579 7.360546 9.483738 5.034916 8.086719 40 H 7.139278 6.438229 7.566422 2.776290 5.629811 41 H 3.369205 5.305090 4.174114 3.167979 4.521602 42 H 3.390748 8.057248 4.834868 6.932913 6.062099 43 H 2.135870 8.064448 4.148550 6.558733 4.572884 44 H 2.799367 5.152822 2.701395 3.637386 2.573020 45 H 4.103264 4.585092 3.798316 2.551288 3.016210 46 H 4.249006 7.400544 6.235306 2.668210 3.062461 47 H 4.431184 8.584760 6.843710 3.903115 2.516863 48 H 3.068426 7.892889 5.739100 3.761158 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315915 0.000000 38 H 4.714939 2.459011 0.000000 39 H 6.299211 4.958233 4.302895 0.000000 40 H 4.759188 4.298850 4.957967 2.474822 0.000000 41 H 8.218412 8.817453 10.107329 7.361353 5.456694 42 H 11.093873 12.251167 13.933755 11.599946 9.509193 43 H 9.722003 11.168163 13.144422 11.563619 9.248767 44 H 6.043274 7.113509 9.072607 8.321463 6.124820 45 H 4.824402 5.521450 7.348715 6.694336 4.615261 46 H 5.814190 6.882554 8.457420 6.374111 4.037243 47 H 5.374101 6.966528 8.862216 7.532060 5.144499 48 H 6.704055 8.114119 9.926238 8.087126 5.700923 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463439 5.973435 4.521664 0.000000 45 H 4.568172 7.197293 6.080685 1.773292 0.000000 46 H 3.496242 6.398234 6.060286 4.768123 4.402131 47 H 4.898805 6.878387 5.989538 4.921028 4.819253 48 H 3.556969 5.136665 4.548881 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301956 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732292038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000015 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1281 220. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000304 -0.000000869 -0.000000619 2 9 0.000000101 -0.000000112 -0.000000170 3 9 0.000001004 0.000001196 0.000000370 4 8 0.000000524 0.000000237 -0.000000155 5 7 -0.000000976 0.000000638 0.000000063 6 7 -0.000000281 0.000000218 0.000000928 7 7 -0.000000807 0.000000561 0.000001134 8 7 -0.000000100 -0.000000348 -0.000000368 9 7 -0.000000327 -0.000000311 -0.000000047 10 6 -0.000000377 0.000000579 0.000000914 11 6 -0.000000560 0.000000100 0.000000953 12 6 -0.000000202 -0.000000554 -0.000000038 13 6 -0.000000164 0.000000794 0.000000009 14 6 0.000000260 -0.000000301 -0.000000471 15 6 0.000000657 -0.000000098 -0.000000482 16 6 0.000000250 -0.000000272 -0.000000514 17 6 -0.000000091 -0.000000755 -0.000000908 18 6 -0.000000183 -0.000000773 0.000000072 19 6 -0.000000057 -0.000000522 0.000000120 20 6 -0.000000182 -0.000000512 -0.000000278 21 6 -0.000000456 -0.000000695 -0.000000823 22 6 -0.000000346 -0.000000751 -0.000000327 23 6 -0.000000478 -0.000000305 -0.000000138 24 6 -0.000000103 -0.000000116 -0.000000352 25 6 -0.000000092 -0.000000215 -0.000000120 26 6 0.000000419 0.000000222 0.000000042 27 6 0.000000422 0.000000706 0.000000383 28 6 0.000000388 0.000000989 0.000000628 29 6 0.000000690 0.000000775 0.000000161 30 6 0.000000319 0.000000470 0.000000248 31 6 0.000000168 0.000000415 0.000000164 32 1 -0.000000762 0.000000621 0.000001186 33 1 -0.000000419 0.000000402 0.000000809 34 1 0.000000035 0.000000038 0.000000338 35 1 0.000000105 -0.000000282 -0.000000380 36 1 -0.000000214 -0.000001170 -0.000000813 37 1 -0.000000531 -0.000000993 -0.000000507 38 1 -0.000000578 -0.000000932 -0.000000323 39 1 0.000000164 0.000000034 0.000000041 40 1 0.000000172 -0.000000027 -0.000000184 41 1 0.000000522 0.000000816 0.000000298 42 1 0.000000723 0.000000996 0.000000353 43 1 0.000000316 0.000000394 0.000000105 44 1 -0.000000387 -0.000000133 0.000000094 45 1 -0.000000476 -0.000000167 0.000000280 46 1 0.000000729 0.000000142 -0.000000479 47 1 0.000000696 -0.000000258 -0.000000776 48 1 0.000000790 0.000000129 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000096 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 64 DE= -3.18D-12 DEPred=-9.68D-12 R= 3.29D-01 Trust test= 3.29D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00256 0.00308 0.00351 0.00620 Eigenvalues --- 0.00800 0.00970 0.01416 0.01549 0.01626 Eigenvalues --- 0.01798 0.01887 0.02011 0.02065 0.02069 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02186 Eigenvalues --- 0.02193 0.02203 0.02210 0.02227 0.02232 Eigenvalues --- 0.02250 0.02254 0.02266 0.02281 0.02355 Eigenvalues --- 0.02405 0.02472 0.02540 0.03105 0.04409 Eigenvalues --- 0.04664 0.04861 0.05100 0.05361 0.05553 Eigenvalues --- 0.05603 0.05937 0.06405 0.06579 0.07194 Eigenvalues --- 0.07306 0.08293 0.08709 0.09639 0.12592 Eigenvalues --- 0.14714 0.15388 0.15797 0.15921 0.15979 Eigenvalues --- 0.15989 0.16000 0.16005 0.16006 0.16012 Eigenvalues --- 0.16070 0.16114 0.16152 0.16741 0.18582 Eigenvalues --- 0.19130 0.19660 0.20981 0.21849 0.22079 Eigenvalues --- 0.22161 0.22871 0.23075 0.23363 0.23667 Eigenvalues --- 0.23894 0.24359 0.24671 0.24850 0.24901 Eigenvalues --- 0.25050 0.25113 0.25202 0.25887 0.26742 Eigenvalues --- 0.27587 0.29216 0.29619 0.30360 0.30999 Eigenvalues --- 0.31995 0.33147 0.33928 0.34444 0.34533 Eigenvalues --- 0.34618 0.34701 0.34810 0.34955 0.35343 Eigenvalues --- 0.35417 0.35451 0.35465 0.35498 0.35518 Eigenvalues --- 0.35687 0.35892 0.36052 0.36171 0.36513 Eigenvalues --- 0.38339 0.39372 0.41370 0.42242 0.42408 Eigenvalues --- 0.42878 0.44405 0.45385 0.45469 0.46321 Eigenvalues --- 0.46579 0.46889 0.47121 0.47627 0.47938 Eigenvalues --- 0.48019 0.48974 0.50323 0.50502 0.51527 Eigenvalues --- 0.53036 0.53516 0.54267 0.55835 0.58998 Eigenvalues --- 0.63118 0.66834 1.26193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.20529226D-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= 2.39904247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93744 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10655 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15018 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 -0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 -0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 -0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09317 A50 2.07376 0.00000 0.00000 0.00000 0.00000 2.07377 A51 2.10923 0.00000 0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 -0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A57 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A59 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A65 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A66 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A68 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A70 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A71 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A72 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A73 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07603 A74 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A75 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 A76 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A79 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A80 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08047 A81 2.08406 0.00000 0.00000 0.00000 0.00000 2.08406 A82 2.05160 -0.00000 0.00000 -0.00000 -0.00000 2.05160 A83 2.14752 -0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14355 0.00000 0.00000 0.00000 0.00000 3.14355 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D2 3.11722 0.00000 0.00000 0.00001 0.00001 3.11722 D3 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D4 -3.10998 -0.00000 0.00000 0.00001 0.00001 -3.10997 D5 1.23881 -0.00000 0.00000 0.00001 0.00001 1.23881 D6 -0.86812 0.00000 0.00000 0.00001 0.00001 -0.86812 D7 -2.96494 -0.00000 0.00000 0.00001 0.00001 -2.96493 D8 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D9 3.11199 -0.00000 0.00000 0.00000 0.00000 3.11199 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13732 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0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.560648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962240 7.976475 6.689527 2 9 0 -2.018760 10.803904 2.789786 3 9 0 2.369910 9.382506 -0.061234 4 8 0 1.086287 8.435735 4.455823 5 7 0 1.114137 11.200293 5.100157 6 7 0 2.096277 10.928781 5.985907 7 7 0 2.723642 12.599180 4.592854 8 7 0 -0.483923 7.381187 6.490533 9 7 0 3.759230 4.203499 11.984442 10 6 0 3.034963 11.792312 5.640007 11 6 0 1.507047 12.193486 4.279042 12 6 0 -0.113071 10.439066 5.103835 13 6 0 -0.055373 9.197374 4.170506 14 6 0 -1.348491 8.336346 4.371875 15 6 0 -1.354723 7.108738 3.451424 16 6 0 -1.468032 7.891193 5.803581 17 6 0 -2.180912 7.281053 8.049391 18 6 0 -0.860349 7.035512 7.770727 19 6 0 2.978619 4.687914 11.271725 20 6 0 0.126799 6.442304 8.683740 21 6 0 -0.106207 6.378247 10.065418 22 6 0 0.822712 5.802404 10.916481 23 6 0 2.016641 5.281922 10.396579 24 6 0 2.264885 5.349315 9.019018 25 6 0 1.326686 5.924529 8.176023 26 6 0 0.058441 9.651187 2.719121 27 6 0 1.176163 9.303349 1.958991 28 6 0 1.283468 9.733297 0.644820 29 6 0 0.309818 10.510781 0.036320 30 6 0 -0.809802 10.865615 0.782223 31 6 0 -0.914502 10.434884 2.094895 32 1 0 3.977094 11.845201 6.168730 33 1 0 0.882126 12.584860 3.488363 34 1 0 0.932568 8.015383 5.323116 35 1 0 -2.212056 8.964390 4.134903 36 1 0 -2.730988 7.073145 8.955801 37 1 0 -1.014084 6.798834 10.485711 38 1 0 0.635837 5.759988 11.984147 39 1 0 3.189384 4.948436 8.617296 40 1 0 1.514633 5.971063 7.109250 41 1 0 1.956949 8.699819 2.404507 42 1 0 0.428942 10.828493 -0.993374 43 1 0 -1.603654 11.471421 0.359210 44 1 0 -0.937736 11.093525 4.815581 45 1 0 -0.268810 10.114816 6.134380 46 1 0 -0.466671 6.498847 3.631516 47 1 0 -2.242557 6.497879 3.634920 48 1 0 -1.359675 7.414524 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908410 0.000000 3 F 8.716738 5.423017 0.000000 4 O 4.646603 4.245612 4.790393 0.000000 5 N 5.434699 3.912797 5.614380 2.838790 0.000000 6 N 5.899134 5.211939 6.247700 3.094595 1.350138 7 N 7.621988 5.381862 5.668566 4.475934 2.191973 8 N 2.556565 5.269368 7.421272 2.778070 4.367209 9 N 9.351450 12.707958 13.185242 9.040826 10.165875 10 C 7.185301 5.885645 6.225239 4.057862 2.081225 11 C 6.600617 4.071871 5.242531 3.785365 1.347234 12 C 4.086140 3.019864 5.827473 2.423163 1.444133 13 C 4.035584 2.888289 4.880973 1.401744 2.498737 14 C 2.846964 3.006843 5.879916 2.438252 3.846704 15 C 3.717847 3.812212 5.601935 2.954363 5.055137 16 C 1.739204 4.227309 7.165882 2.938966 4.255884 17 C 1.715609 6.332473 9.534585 4.992155 5.908958 18 C 2.544082 6.352359 8.791050 4.091284 5.326908 19 C 8.191763 11.589755 12.281925 8.005224 9.163822 20 C 3.984059 7.639743 9.494783 4.771757 6.037828 21 C 4.701903 8.728065 10.849231 6.092853 7.028172 22 C 6.076149 9.956512 11.649943 6.981691 7.940515 23 C 6.766986 10.229371 11.238569 6.790042 7.993355 24 C 6.296930 9.322311 9.936228 5.633634 7.135520 25 C 4.981469 8.000741 8.994349 4.494867 6.110632 26 C 5.262442 2.376660 3.625666 2.355828 3.030438 27 C 6.423780 3.626213 2.347894 2.644806 3.670036 28 C 7.592822 4.080660 1.342357 4.030669 4.693695 29 C 7.835448 3.617979 2.350851 4.943756 5.173470 30 C 6.919275 2.344291 3.608545 4.795290 4.738998 31 C 5.598898 1.355889 4.067402 3.684255 3.705783 32 H 7.961949 6.960734 6.889147 4.786990 3.123184 33 H 6.801751 3.474903 5.006816 4.265314 2.137459 34 H 4.127726 4.785806 5.738135 0.975972 3.197863 35 H 2.839869 2.287032 6.227102 3.355820 4.122443 36 H 2.450607 7.241931 10.614105 6.056240 6.832593 37 H 4.426416 8.733682 11.373865 6.591703 7.273676 38 H 6.774361 10.817774 12.697277 8.002386 8.787207 39 H 7.122344 9.765815 9.780051 5.822553 7.467438 40 H 4.923437 7.382343 7.986569 3.646747 5.616200 41 H 6.563767 4.514629 2.591616 2.244034 3.772165 42 H 8.869109 4.506013 2.593670 5.987582 6.143195 43 H 7.357535 2.554524 4.508830 5.764843 5.471423 44 H 4.162487 2.314376 6.136076 3.360052 2.074263 45 H 3.483570 3.837117 6.773828 2.733707 2.039711 46 H 4.214580 4.653064 5.477051 2.615855 5.172955 47 H 3.469123 4.393881 6.577042 3.938320 5.960454 48 H 4.611266 3.474534 4.883858 3.352953 5.265917 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415597 6.412262 0.000000 9 N 9.163910 11.233676 7.634467 0.000000 10 C 1.321539 1.358118 5.706485 9.917989 0.000000 11 C 2.204555 1.320292 5.657992 11.326315 2.085112 12 C 2.428804 3.601962 3.378030 10.060804 3.468266 13 C 3.305003 4.412888 2.977367 10.027341 4.294567 14 C 4.603504 5.899394 2.479621 10.055865 5.724206 15 C 5.738094 6.934037 3.173122 10.363653 6.781968 16 C 4.686628 6.418811 1.304025 8.895302 5.960071 17 C 5.988174 8.017779 2.306478 7.761524 7.304926 18 C 5.204302 7.341544 1.378436 6.864124 6.506963 19 C 8.225985 10.356663 6.488661 1.162745 9.065975 20 C 5.593355 7.834926 2.462649 5.394574 6.807666 21 C 6.496207 8.755399 3.732072 4.832575 7.665724 22 C 7.225806 9.476179 4.877383 3.510010 8.283371 23 C 7.165709 9.366180 5.090867 2.592474 8.126939 24 C 6.352844 8.506581 4.251786 3.512791 7.315938 25 C 5.516467 7.703347 2.870720 4.835625 6.616681 26 C 4.056712 4.393726 4.435155 11.367467 4.687821 27 C 4.438997 4.493821 5.194753 11.540813 4.816633 28 C 5.533268 5.086684 6.544344 12.856713 5.679715 29 C 6.226054 5.563268 7.216734 13.944098 6.361606 30 C 5.960505 5.478265 6.695688 13.811211 6.264108 31 C 4.944563 4.915289 5.369553 12.588768 5.478020 32 H 2.100172 2.150119 6.319149 9.605497 1.081645 33 H 3.233340 2.147390 6.160951 12.276330 3.145220 34 H 3.206462 4.975180 1.942038 8.178859 4.334245 35 H 5.083973 6.146750 3.322945 10.951602 6.147657 36 H 6.854829 8.906479 3.349887 7.715599 8.155441 37 H 6.854125 9.074159 4.072058 5.636176 8.050494 38 H 8.051595 10.284196 5.836261 3.489734 9.077051 39 H 6.624471 8.657190 4.892298 3.495329 7.465034 40 H 5.116559 7.192071 2.522991 5.650663 6.193304 41 H 4.220677 4.536705 4.938851 10.735002 4.603704 42 H 7.176380 6.293403 8.290121 14.946741 7.191803 43 H 6.756010 6.158008 7.454994 14.721726 7.036089 44 H 3.256078 3.965135 4.097910 10.996659 4.117077 45 H 2.505637 4.183675 2.765113 9.240779 3.738089 46 H 5.633487 6.950995 2.992123 9.638373 6.657045 47 H 6.632157 7.925064 3.468076 10.535660 7.739742 48 H 6.093881 6.953588 4.181050 11.328287 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380772 1.554423 0.000000 14 C 4.800025 2.546264 1.566549 0.000000 15 C 5.893160 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969381 2.523618 1.504072 2.481474 17 C 7.207536 4.788039 4.820368 3.915443 4.674781 18 C 6.663417 4.388043 4.275889 3.671873 4.348120 19 C 10.363241 8.982048 8.942464 8.924286 9.262578 20 C 7.374453 5.370975 5.290830 4.935186 5.478701 21 C 8.360727 6.411522 6.534528 6.147671 6.770327 22 C 9.239581 7.494077 7.602962 7.346214 7.885100 23 C 9.244115 7.690576 7.641203 7.546568 7.933380 24 C 8.359687 6.847547 6.610539 6.601120 6.869878 25 C 7.383686 5.647326 5.354042 5.238796 5.560048 26 C 3.315885 2.517345 1.524932 2.537688 2.999557 27 C 3.720888 3.583576 2.533517 3.623669 3.667295 28 C 4.394324 4.725594 3.809221 4.771752 4.661049 29 C 4.718637 5.085635 4.353148 5.125933 5.099758 30 C 4.399861 4.398148 3.851319 4.424137 4.640657 31 C 3.705007 3.113844 2.564702 3.126795 3.619007 32 H 3.129434 4.454286 5.221558 6.625905 7.631913 33 H 1.081144 2.864367 3.580403 4.879151 5.915468 34 H 4.344728 2.648714 1.923964 2.492210 3.091429 35 H 4.927429 2.742122 2.169523 1.093772 2.155367 36 H 8.127171 5.746352 5.879652 4.951702 5.673935 37 H 8.601227 6.559551 6.823044 6.313063 7.049345 38 H 10.075592 8.354240 8.564250 8.277794 8.865033 39 H 8.610543 7.307369 6.953838 7.077701 7.211244 40 H 6.835838 5.160830 4.637911 4.613596 4.786146 41 H 3.990238 3.820515 2.723188 3.863752 3.820306 42 H 5.551926 6.133627 5.436981 6.177051 6.064179 43 H 5.055978 5.079277 4.700472 5.098557 5.353201 44 H 2.733999 1.091549 2.188624 2.822700 4.232414 45 H 3.304060 1.091520 2.178085 2.726737 4.173004 46 H 6.061664 4.221148 2.782396 2.168442 1.092262 47 H 6.849406 4.714380 3.515381 2.173112 1.093193 48 H 5.880348 4.242620 2.829503 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612758 5.701393 0.000000 20 C 3.596955 2.536026 1.469676 4.231835 0.000000 21 C 4.723011 3.030483 2.503264 3.718677 1.402651 22 C 5.979322 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208193 4.271679 1.429730 2.802107 24 C 5.543902 4.943369 3.764117 2.453886 2.424551 25 C 4.160132 3.762903 2.486296 3.720413 1.401997 26 C 3.865435 6.248521 5.762348 10.310604 6.773351 27 C 4.875123 7.242417 6.562525 10.548844 7.383020 28 C 6.130001 8.534817 7.915336 11.885308 8.763147 29 C 6.579080 8.991339 8.559664 12.933005 9.558445 30 C 5.873201 8.218319 7.969407 12.749345 9.103674 31 C 4.531127 6.856126 6.616172 11.506445 7.774181 32 H 6.739207 7.892362 7.007164 8.846710 7.095164 33 H 5.737071 7.636462 7.222889 11.284404 8.080437 34 H 2.451357 4.203043 3.188338 7.116483 3.797056 35 H 2.118917 4.261198 4.332078 9.806405 5.702900 36 H 3.492957 1.080458 2.214748 6.607000 2.939205 37 H 4.829250 2.744026 2.729613 4.584265 2.162366 38 H 6.867874 5.072476 4.649563 2.673110 3.408425 39 H 6.186140 5.882490 4.633886 2.675497 3.408149 40 H 3.779942 4.031995 2.685356 4.595207 2.151085 41 H 4.892655 7.141394 6.285173 9.786049 6.919147 42 H 7.643614 10.058194 9.636309 13.951352 10.629040 43 H 6.517484 8.776747 8.669509 13.641708 9.878476 44 H 3.392977 5.151501 5.020593 9.902096 6.142455 45 H 2.547953 3.918369 3.536901 8.147968 4.488106 46 H 2.767529 4.802925 4.192382 8.574515 5.087275 47 H 2.691524 4.483828 4.393683 9.426422 5.577411 48 H 3.436165 5.707990 5.404841 10.243084 6.527672 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788500 2.426009 1.401371 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044086 9.088121 9.048115 7.941234 6.728611 27 C 8.712913 9.623833 9.384623 8.164783 7.077469 28 C 10.096297 11.007780 10.744723 9.503140 8.439644 29 C 10.855124 11.866330 11.729841 10.542859 9.398005 30 C 10.334855 11.445715 11.471802 10.379213 9.145884 31 C 8.979916 10.114256 10.201107 9.160513 7.895970 32 H 7.857806 8.307025 8.049516 7.297420 6.790305 33 H 9.097060 10.058935 10.116495 9.211584 8.156703 34 H 5.123349 6.016235 5.864047 4.747913 3.558944 35 H 6.803950 8.074513 8.405416 7.547605 6.172041 36 H 2.933191 4.252980 5.274875 5.285294 4.288600 37 H 1.085256 2.133602 3.390319 3.873491 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873778 39 H 3.873285 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143983 1.084202 41 H 8.266551 9.062848 8.692456 7.421082 6.435050 42 H 11.932643 12.932953 12.767782 11.560280 10.437080 43 H 11.063148 12.226241 12.335526 11.288846 10.022847 44 H 7.105356 8.265357 8.581994 7.805230 6.568006 45 H 5.425998 6.531219 6.837141 6.119702 4.926705 46 H 6.445120 7.430899 7.308476 6.148821 4.919199 47 H 6.777138 7.930995 8.083275 7.115106 5.804295 48 H 7.833738 8.935991 8.936161 7.821933 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383863 1.391340 0.000000 31 C 1.396588 2.381118 2.725071 2.396341 1.385496 32 H 5.662980 5.659340 6.498410 7.268840 7.272443 33 H 3.142710 3.632320 4.047001 4.067670 3.625137 34 H 3.196989 3.610475 4.996079 5.879204 5.637321 35 H 2.762478 4.040979 4.999058 5.054657 4.101395 36 H 7.302286 8.318352 9.605449 10.031001 9.213097 37 H 8.343029 9.152853 10.522972 11.167857 10.523218 38 H 10.065561 10.646647 12.032744 12.861838 12.395176 39 H 8.167444 8.206787 9.491458 10.623781 10.601645 40 H 5.910756 6.143603 7.483094 8.490404 8.330121 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732737 3.979121 4.917236 4.973662 4.041818 45 H 3.462085 4.492248 5.717551 6.138235 5.431570 46 H 3.323471 3.655335 4.737616 5.442792 5.225407 47 H 4.009568 4.729381 5.642825 5.963885 5.409971 48 H 2.667218 3.192916 3.930887 4.239361 3.851915 31 32 33 34 35 31 C 0.000000 32 H 6.520187 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965048 4.924325 0.000000 35 H 2.829776 7.123278 4.806223 3.493010 0.000000 36 H 7.853212 8.691297 8.563088 5.244603 5.204532 37 H 9.145303 8.307466 9.275591 5.649941 6.815975 38 H 11.047873 9.056097 10.900361 7.038763 8.943674 39 H 9.459636 7.360797 9.483900 5.034978 8.086735 40 H 7.139338 6.438462 7.566584 2.776386 5.629827 41 H 3.369205 5.305072 4.174150 3.167978 4.521600 42 H 3.390748 8.057221 4.834890 6.932912 6.062093 43 H 2.135870 8.064427 4.148548 6.558733 4.572879 44 H 2.799371 5.152823 2.701386 3.637388 2.573020 45 H 4.103267 4.585097 3.798312 2.551289 3.016221 46 H 4.249018 7.400541 6.235327 2.668195 3.062461 47 H 4.431187 8.584760 6.843717 3.903107 2.516861 48 H 3.068435 7.892878 5.739115 3.761144 2.475951 36 37 38 39 40 36 H 0.000000 37 H 2.315951 0.000000 38 H 4.714952 2.459014 0.000000 39 H 6.299189 4.958234 4.302894 0.000000 40 H 4.759163 4.298848 4.957968 2.474825 0.000000 41 H 8.218410 8.817405 10.107296 7.361421 5.456772 42 H 11.093866 12.251117 13.933721 11.600004 9.509252 43 H 9.721990 11.168110 13.144388 11.563673 9.248821 44 H 6.043230 7.113408 9.072546 8.321555 6.124920 45 H 4.824366 5.521345 7.348652 6.694435 4.615380 46 H 5.814203 6.882560 8.457416 6.374050 4.037172 47 H 5.374129 6.966566 8.862235 7.531986 5.144412 48 H 6.704071 8.114123 9.926234 8.087083 5.700877 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463442 5.973442 4.521669 0.000000 45 H 4.568169 7.197295 6.080688 1.773292 0.000000 46 H 3.496250 6.398247 6.060298 4.768122 4.402126 47 H 4.898806 6.878389 5.989541 4.921025 4.819254 48 H 3.556962 5.136670 4.548892 4.420034 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301960 0.0722029 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2727005733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000025 0.000021 -0.000028 Rot= 1.000000 -0.000001 0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2454 1407. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 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 -0.000000182 -0.000000845 -0.000000606 2 9 0.000000018 -0.000000063 -0.000000069 3 9 0.000000815 0.000001243 0.000000507 4 8 0.000000436 0.000000376 -0.000000302 5 7 -0.000000495 0.000000019 0.000000812 6 7 -0.000000707 0.000000488 0.000000571 7 7 -0.000000310 0.000000686 0.000001240 8 7 -0.000000173 -0.000000176 -0.000000500 9 7 -0.000000428 -0.000000219 -0.000000123 10 6 -0.000000701 0.000000440 0.000000866 11 6 -0.000000655 0.000000202 0.000000784 12 6 -0.000000146 0.000000020 0.000000158 13 6 -0.000000068 0.000000112 0.000000015 14 6 0.000000245 -0.000000233 -0.000000440 15 6 0.000000585 -0.000000033 -0.000000468 16 6 0.000000344 -0.000000534 -0.000000212 17 6 -0.000000281 -0.000000867 -0.000000761 18 6 -0.000000038 -0.000000612 -0.000000381 19 6 -0.000000097 -0.000000521 0.000000084 20 6 -0.000000132 -0.000000521 -0.000000417 21 6 -0.000000421 -0.000000869 -0.000000428 22 6 -0.000000507 -0.000000714 -0.000000354 23 6 -0.000000280 -0.000000387 -0.000000192 24 6 0.000000022 -0.000000160 -0.000000083 25 6 -0.000000073 -0.000000060 -0.000000260 26 6 0.000000289 0.000000295 0.000000197 27 6 0.000000546 0.000000677 0.000000262 28 6 0.000000572 0.000000996 0.000000291 29 6 0.000000670 0.000000753 0.000000320 30 6 0.000000387 0.000000486 0.000000164 31 6 0.000000152 0.000000389 -0.000000023 32 1 -0.000000805 0.000000626 0.000001145 33 1 -0.000000558 0.000000475 0.000000596 34 1 0.000000011 -0.000000000 0.000000428 35 1 0.000000163 -0.000000238 -0.000000366 36 1 -0.000000392 -0.000001110 -0.000000790 37 1 -0.000000569 -0.000001093 -0.000000488 38 1 -0.000000625 -0.000000964 -0.000000366 39 1 0.000000162 0.000000115 -0.000000017 40 1 0.000000244 -0.000000024 -0.000000148 41 1 0.000000526 0.000000762 0.000000350 42 1 0.000000712 0.000000992 0.000000391 43 1 0.000000352 0.000000388 0.000000093 44 1 -0.000000435 -0.000000131 0.000000128 45 1 -0.000000438 -0.000000200 0.000000124 46 1 0.000000756 0.000000133 -0.000000457 47 1 0.000000735 -0.000000247 -0.000000796 48 1 0.000000771 0.000000150 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001243 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000072 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 65 DE= 1.91D-11 DEPred=-4.56D-11 R=-4.19D-01 Trust test=-4.19D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00246 0.00299 0.00339 0.00666 Eigenvalues --- 0.00805 0.00971 0.01379 0.01599 0.01641 Eigenvalues --- 0.01798 0.01887 0.02017 0.02063 0.02069 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02184 Eigenvalues --- 0.02196 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02264 0.02283 0.02369 Eigenvalues --- 0.02407 0.02467 0.02543 0.03103 0.04322 Eigenvalues --- 0.04674 0.04823 0.05155 0.05404 0.05554 Eigenvalues --- 0.05610 0.05974 0.06493 0.06633 0.07308 Eigenvalues --- 0.07346 0.08292 0.08717 0.09607 0.12610 Eigenvalues --- 0.14736 0.15439 0.15786 0.15921 0.15973 Eigenvalues --- 0.15995 0.16001 0.16005 0.16007 0.16015 Eigenvalues --- 0.16080 0.16122 0.16157 0.16731 0.18632 Eigenvalues --- 0.19106 0.19894 0.21036 0.21607 0.21939 Eigenvalues --- 0.22183 0.22862 0.22987 0.23409 0.23674 Eigenvalues --- 0.23897 0.24367 0.24729 0.24819 0.24964 Eigenvalues --- 0.25058 0.25158 0.25183 0.25884 0.26704 Eigenvalues --- 0.27627 0.29203 0.29654 0.30511 0.31064 Eigenvalues --- 0.31919 0.33152 0.33794 0.34444 0.34531 Eigenvalues --- 0.34605 0.34686 0.34809 0.34998 0.35343 Eigenvalues --- 0.35417 0.35450 0.35467 0.35497 0.35517 Eigenvalues --- 0.35690 0.35905 0.36070 0.36133 0.36609 Eigenvalues --- 0.38369 0.39350 0.41447 0.42243 0.42399 Eigenvalues --- 0.42784 0.44436 0.44989 0.45397 0.46297 Eigenvalues --- 0.46734 0.46893 0.47086 0.47620 0.47895 Eigenvalues --- 0.48021 0.49071 0.50278 0.50736 0.52135 Eigenvalues --- 0.53007 0.53485 0.54316 0.55895 0.59094 Eigenvalues --- 0.63480 0.66974 1.26238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.02367251D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53130 0.46870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 -0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 -0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 0.00000 2.93743 R19 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R20 2.06267 -0.00000 -0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 0.00000 2.06408 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 -0.00000 0.00000 2.59232 R30 2.04177 0.00000 -0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 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 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.331479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962249 7.976462 6.689525 2 9 0 -2.018757 10.803913 2.789789 3 9 0 2.369902 9.382495 -0.061238 4 8 0 1.086280 8.435726 4.455819 5 7 0 1.114149 11.200282 5.100157 6 7 0 2.096285 10.928764 5.985909 7 7 0 2.723668 12.599152 4.592850 8 7 0 -0.483927 7.381195 6.490536 9 7 0 3.759243 4.203530 11.984445 10 6 0 3.034980 11.792285 5.640006 11 6 0 1.507069 12.193468 4.279038 12 6 0 -0.113065 10.439065 5.103834 13 6 0 -0.055376 9.197373 4.170505 14 6 0 -1.348499 8.336352 4.371877 15 6 0 -1.354742 7.108747 3.451424 16 6 0 -1.468037 7.891196 5.803583 17 6 0 -2.180920 7.281040 8.049387 18 6 0 -0.860353 7.035511 7.770728 19 6 0 2.978629 4.687938 11.271728 20 6 0 0.126797 6.442307 8.683741 21 6 0 -0.106230 6.378205 10.065413 22 6 0 0.822693 5.802369 10.916476 23 6 0 2.016648 5.281939 10.396581 24 6 0 2.264912 5.349376 9.019026 25 6 0 1.326709 5.924583 8.176031 26 6 0 0.058437 9.651185 2.719120 27 6 0 1.176157 9.303342 1.958989 28 6 0 1.283462 9.733291 0.644818 29 6 0 0.309816 10.510781 0.036320 30 6 0 -0.809802 10.865620 0.782224 31 6 0 -0.914503 10.434889 2.094896 32 1 0 3.977111 11.845166 6.168731 33 1 0 0.882153 12.584846 3.488358 34 1 0 0.932561 8.015380 5.323115 35 1 0 -2.212060 8.964402 4.134911 36 1 0 -2.730998 7.073127 8.955795 37 1 0 -1.014128 6.798750 10.485703 38 1 0 0.635800 5.759918 11.984138 39 1 0 3.189430 4.948537 8.617309 40 1 0 1.514672 5.971150 7.109263 41 1 0 1.956940 8.699807 2.404503 42 1 0 0.428940 10.828493 -0.993374 43 1 0 -1.603651 11.471431 0.359213 44 1 0 -0.937725 11.093531 4.815579 45 1 0 -0.268808 10.114817 6.134379 46 1 0 -0.466692 6.498851 3.631508 47 1 0 -2.242578 6.497890 3.634924 48 1 0 -1.359700 7.414535 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908421 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646607 4.245612 4.790392 0.000000 5 N 5.434715 3.912800 5.614379 2.838788 0.000000 6 N 5.899146 5.211942 6.247703 3.094595 1.350138 7 N 7.622004 5.381868 5.668560 4.475928 2.191973 8 N 2.556564 5.269367 7.421272 2.778067 4.367199 9 N 9.351452 12.707952 13.185235 9.040820 10.165850 10 C 7.185314 5.885650 6.225239 4.057858 2.081225 11 C 6.600635 4.071876 5.242523 3.785359 1.347234 12 C 4.086157 3.019864 5.827472 2.423163 1.444133 13 C 4.035591 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846703 15 C 3.717837 3.812208 5.601937 2.954365 5.055137 16 C 1.739205 4.227312 7.165882 2.938965 4.255884 17 C 1.715608 6.332480 9.534586 4.992157 5.908968 18 C 2.544082 6.352362 8.791050 4.091284 5.326907 19 C 8.191765 11.589751 12.281919 8.005218 9.163799 20 C 3.984060 7.639743 9.494781 4.771755 6.037820 21 C 4.701903 8.728079 10.849242 6.092866 7.028195 22 C 6.076149 9.956522 11.649951 6.981700 7.940529 23 C 6.766988 10.229368 11.238564 6.790037 7.993335 24 C 6.296933 9.322295 9.936209 5.633612 7.135468 25 C 4.981472 8.000725 8.994331 4.494843 6.110580 26 C 5.262448 2.376660 3.625666 2.355828 3.030439 27 C 6.423783 3.626213 2.347894 2.644806 3.670036 28 C 7.592825 4.080660 1.342357 4.030668 4.693695 29 C 7.835453 3.617979 2.350851 4.943756 5.173471 30 C 6.919282 2.344291 3.608545 4.795290 4.739000 31 C 5.598905 1.355888 4.067402 3.684256 3.705785 32 H 7.961960 6.960739 6.889149 4.786987 3.123184 33 H 6.801771 3.474910 5.006803 4.265307 2.137459 34 H 4.127728 4.785806 5.738136 0.975973 3.197857 35 H 2.839870 2.287033 6.227105 3.355820 4.122442 36 H 2.450606 7.241939 10.614105 6.056242 6.832606 37 H 4.426415 8.733710 11.373889 6.591730 7.273731 38 H 6.774360 10.817791 12.697293 8.002403 8.787240 39 H 7.122347 9.765788 9.780019 5.822518 7.467360 40 H 4.923442 7.382315 7.986536 3.646699 5.616115 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869114 4.506013 2.593669 5.987582 6.143195 43 H 7.357544 2.554524 4.508830 5.764843 5.471426 44 H 4.162510 2.314375 6.136072 3.360052 2.074263 45 H 3.483586 3.837115 6.773828 2.733710 2.039711 46 H 4.214571 4.653059 5.477047 2.615855 5.172953 47 H 3.469105 4.393880 6.577045 3.938321 5.960454 48 H 4.611255 3.474527 4.883864 3.352958 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415584 6.412250 0.000000 9 N 9.163877 11.233635 7.634467 0.000000 10 C 1.321539 1.358118 5.706471 9.917947 0.000000 11 C 2.204555 1.320292 5.657982 11.326284 2.085112 12 C 2.428804 3.601962 3.378025 10.060790 3.468266 13 C 3.305004 4.412886 2.977364 10.027335 4.294566 14 C 4.603502 5.899393 2.479622 10.055866 5.724204 15 C 5.738095 6.934034 3.173129 10.363667 6.781967 16 C 4.686625 6.418809 1.304024 8.895303 5.960068 17 C 5.988181 8.017789 2.306477 7.761526 7.304934 18 C 5.204297 7.341541 1.378436 6.864125 6.506957 19 C 8.225954 10.356627 6.488662 1.162745 9.065937 20 C 5.593342 7.834913 2.462649 5.394575 6.807651 21 C 6.496231 8.755424 3.732076 4.832575 7.665748 22 C 7.225819 9.476192 4.877386 3.510010 8.283384 23 C 7.165682 9.366150 5.090868 2.592474 8.126906 24 C 6.352779 8.506511 4.251783 3.512791 7.315863 25 C 5.516403 7.703281 2.870716 4.835626 6.616610 26 C 4.056715 4.393726 4.435154 11.367461 4.687823 27 C 4.439000 4.493816 5.194751 11.540806 4.816633 28 C 5.533271 5.086680 6.544344 12.856706 5.679716 29 C 6.226058 5.563267 7.216733 13.944091 6.361609 30 C 5.960509 5.478267 6.695688 13.811205 6.264112 31 C 4.944566 4.915292 5.369552 12.588762 5.478023 32 H 2.100172 2.150119 6.319134 9.605447 1.081645 33 H 3.233340 2.147391 6.160944 12.276303 3.145220 34 H 3.206455 4.975170 1.942035 8.178854 4.334235 35 H 5.083970 6.146749 3.322944 10.951601 6.147655 36 H 6.854839 8.906493 3.349886 7.715604 8.155452 37 H 6.854183 9.074221 4.072065 5.636175 8.050555 38 H 8.051629 10.284232 5.836265 3.489734 9.077087 39 H 6.624374 8.657084 4.892293 3.495330 7.464922 40 H 5.116456 7.191968 2.522984 5.650663 6.193194 41 H 4.220679 4.536698 4.938849 10.734995 4.603701 42 H 7.176384 6.293402 8.290120 14.946734 7.191805 43 H 6.756014 6.158013 7.454994 14.721720 7.036094 44 H 3.256077 3.965136 4.097908 10.996649 4.117077 45 H 2.505637 4.183675 2.765107 9.240768 3.738090 46 H 5.633488 6.950989 2.992134 9.638392 6.657042 47 H 6.632157 7.925062 3.468083 10.535676 7.739740 48 H 6.093885 6.953587 4.181057 11.328301 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969383 2.523619 1.504073 2.481474 17 C 7.207548 4.788051 4.820373 3.915443 4.674775 18 C 6.663416 4.388046 4.275891 3.671874 4.348123 19 C 10.363213 8.982036 8.942458 8.924288 9.262591 20 C 7.374443 5.370972 5.290829 4.935187 5.478708 21 C 8.360751 6.411545 6.534542 6.147677 6.770327 22 C 9.239595 7.494092 7.602972 7.346219 7.885104 23 C 9.244092 7.690566 7.641199 7.546569 7.933392 24 C 8.359629 6.847514 6.610519 6.601118 6.869896 25 C 7.383631 5.647291 5.354021 5.238793 5.560066 26 C 3.315883 2.517345 1.524932 2.537688 2.999556 27 C 3.720882 3.583575 2.533517 3.623670 3.667296 28 C 4.394318 4.725593 3.809221 4.771753 4.661050 29 C 4.718634 5.085633 4.353148 5.125934 5.099757 30 C 4.399861 4.398147 3.851319 4.424138 4.640655 31 C 3.705008 3.113844 2.564702 3.126796 3.619005 32 H 3.129434 4.454286 5.221558 6.625902 7.631912 33 H 1.081144 2.864366 3.580399 4.879151 5.915465 34 H 4.344718 2.648711 1.923964 2.492210 3.091435 35 H 4.927429 2.742120 2.169523 1.093772 2.155367 36 H 8.127186 5.746366 5.879657 4.951701 5.673927 37 H 8.601285 6.559598 6.823072 6.313073 7.049340 38 H 10.075626 8.354269 8.564267 8.277800 8.865033 39 H 8.610456 7.307317 6.953807 7.077696 7.211267 40 H 6.835749 5.160769 4.637872 4.613589 4.786173 41 H 3.990230 3.820514 2.723187 3.863753 3.820308 42 H 5.551923 6.133626 5.436981 6.177052 6.064179 43 H 5.055981 5.079276 4.700473 5.098558 5.353199 44 H 2.734000 1.091549 2.188624 2.822701 4.232414 45 H 3.304061 1.091520 2.178085 2.726735 4.173004 46 H 6.061658 4.221148 2.782395 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612761 5.701394 0.000000 20 C 3.596955 2.536027 1.469676 4.231837 0.000000 21 C 4.723014 3.030480 2.503265 3.718677 1.402651 22 C 5.979325 4.407761 3.774787 2.452799 2.424645 23 C 6.328261 5.208195 4.271680 1.429730 2.802108 24 C 5.543900 4.943374 3.764117 2.453887 2.424551 25 C 4.160130 3.762907 2.486296 3.720414 1.401997 26 C 3.865436 6.248524 5.762349 10.310599 6.773350 27 C 4.875123 7.242418 6.562526 10.548838 7.383019 28 C 6.130001 8.534818 7.915337 11.885302 8.763146 29 C 6.579081 8.991343 8.559665 12.932999 9.558444 30 C 5.873203 8.218323 7.969409 12.749340 9.103674 31 C 4.531129 6.856132 6.616175 11.506440 7.774180 32 H 6.739203 7.892367 7.007157 8.846665 7.095145 33 H 5.737073 7.636476 7.222890 11.284380 8.080430 34 H 2.451356 4.203044 3.188337 7.116478 3.797054 35 H 2.118916 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080457 2.214748 6.607006 2.939207 37 H 4.829257 2.744019 2.729614 4.584264 2.162367 38 H 6.867877 5.072473 4.649563 2.673110 3.408425 39 H 6.186137 5.882496 4.633886 2.675498 3.408149 40 H 3.779938 4.032003 2.685358 4.595207 2.151085 41 H 4.892654 7.141394 6.285173 9.786043 6.919144 42 H 7.643616 10.058197 9.636310 13.951346 10.629039 43 H 6.517487 8.776753 8.669512 13.641703 9.878476 44 H 3.392983 5.151518 5.020600 9.902087 6.142456 45 H 2.547954 3.918383 3.536905 8.147959 4.488104 46 H 2.767531 4.802921 4.192388 8.574533 5.087286 47 H 2.691523 4.483817 4.393684 9.426437 5.577417 48 H 3.436165 5.707985 5.404844 10.243098 6.527679 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044099 9.088131 9.048110 7.941215 6.728592 27 C 8.712925 9.623842 9.384619 8.164763 7.077449 28 C 10.096309 11.007789 10.744718 9.503121 8.439626 29 C 10.855137 11.866339 11.729837 10.542841 9.397988 30 C 10.334868 11.445725 11.471799 10.379196 9.145867 31 C 8.979929 10.114266 10.201103 9.160496 7.895953 32 H 7.857829 8.307036 8.049478 7.297335 6.790228 33 H 9.097085 10.058950 10.116475 9.211532 8.156654 34 H 5.123360 6.016243 5.864043 4.747893 3.558920 35 H 6.803954 8.074516 8.405416 7.547600 6.172036 36 H 2.933185 4.252978 5.274880 5.285303 4.288609 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266562 9.062856 8.692451 7.421061 6.435028 42 H 11.932655 12.932962 12.767778 11.560262 10.437064 43 H 11.063161 12.226251 12.335523 11.288830 10.022832 44 H 7.105381 8.265375 8.581987 7.805201 6.567977 45 H 5.426024 6.531236 6.837133 6.119669 4.926670 46 H 6.445124 7.430906 7.308492 6.148846 4.919223 47 H 6.777131 7.930993 8.083288 7.115132 5.804320 48 H 7.833740 8.935996 8.936173 7.821950 6.540028 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662982 5.659341 6.498413 7.268844 7.272447 33 H 3.142705 3.632310 4.046991 4.067663 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999061 5.054661 4.101398 36 H 7.302290 8.318354 9.605451 10.031004 9.213102 37 H 8.343056 9.152878 10.522997 11.167883 10.523245 38 H 10.065578 10.646664 12.032761 12.861855 12.395194 39 H 8.167413 8.206754 9.491427 10.623752 10.601616 40 H 5.910721 6.143567 7.483061 8.490373 8.330091 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979118 4.917232 4.973658 4.041814 45 H 3.462085 4.492248 5.717550 6.138234 5.431569 46 H 3.323466 3.655331 4.737611 5.442787 5.225401 47 H 4.009568 4.729383 5.642828 5.963888 5.409973 48 H 2.667218 3.192921 3.930891 4.239362 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520191 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965039 4.924316 0.000000 35 H 2.829779 7.123276 4.806225 3.493010 0.000000 36 H 7.853218 8.691306 8.563105 5.244604 5.204531 37 H 9.145330 8.307528 9.275646 5.649964 6.815985 38 H 11.047891 9.056134 10.900395 7.038778 8.943679 39 H 9.459608 7.360670 9.483822 5.034947 8.086727 40 H 7.139308 6.438343 7.566505 2.776338 5.629819 41 H 3.369205 5.305072 4.174139 3.167979 4.521602 42 H 3.390748 8.057225 4.834883 6.932913 6.062097 43 H 2.135870 8.064432 4.148549 6.558733 4.572882 44 H 2.799368 5.152823 2.701387 3.637386 2.573019 45 H 4.103265 4.585097 3.798312 2.551288 3.016215 46 H 4.249012 7.400539 6.235320 2.668203 3.062461 47 H 4.431188 8.584758 6.843716 3.903111 2.516863 48 H 3.068432 7.892880 5.739112 3.761152 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315933 0.000000 38 H 4.714946 2.459013 0.000000 39 H 6.299200 4.958234 4.302894 0.000000 40 H 4.759176 4.298849 4.957968 2.474824 0.000000 41 H 8.218411 8.817429 10.107312 7.361387 5.456733 42 H 11.093870 12.251142 13.933738 11.599974 9.509222 43 H 9.721996 11.168137 13.144406 11.563646 9.248794 44 H 6.043249 7.113458 9.072577 8.321508 6.124869 45 H 4.824381 5.521397 7.348683 6.694386 4.615320 46 H 5.814199 6.882559 8.457419 6.374081 4.037208 47 H 5.374116 6.966547 8.862225 7.532022 5.144455 48 H 6.704064 8.114122 9.926236 8.087105 5.700900 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973437 4.521666 0.000000 45 H 4.568170 7.197294 6.080686 1.773292 0.000000 46 H 3.496247 6.398242 6.060292 4.768121 4.402128 47 H 4.898808 6.878392 5.989542 4.921026 4.819253 48 H 3.556969 5.136671 4.548888 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730706112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000012 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3164 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2249 199. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000000831 -0.000000731 2 9 0.000000036 -0.000000060 -0.000000085 3 9 0.000000835 0.000001243 0.000000497 4 8 0.000000172 0.000000302 0.000000116 5 7 -0.000000438 0.000000308 0.000000454 6 7 -0.000000540 0.000000225 0.000000759 7 7 -0.000000768 0.000000619 0.000000977 8 7 0.000000021 -0.000000342 -0.000000255 9 7 -0.000000284 -0.000000338 0.000000005 10 6 -0.000000676 0.000000469 0.000001033 11 6 -0.000000494 0.000000428 0.000000758 12 6 -0.000000382 -0.000000057 0.000000223 13 6 0.000000122 0.000000120 0.000000010 14 6 0.000000243 -0.000000160 -0.000000322 15 6 0.000000653 -0.000000033 -0.000000531 16 6 0.000000014 -0.000000380 -0.000000452 17 6 -0.000000142 -0.000000910 -0.000000651 18 6 -0.000000089 -0.000000608 -0.000000400 19 6 -0.000000414 -0.000000288 -0.000000196 20 6 -0.000000151 -0.000000528 -0.000000433 21 6 -0.000000383 -0.000000792 -0.000000440 22 6 -0.000000395 -0.000000753 -0.000000318 23 6 -0.000000228 -0.000000420 -0.000000223 24 6 -0.000000047 -0.000000157 -0.000000086 25 6 -0.000000007 -0.000000215 -0.000000140 26 6 0.000000289 0.000000349 0.000000119 27 6 0.000000469 0.000000703 0.000000279 28 6 0.000000632 0.000000909 0.000000382 29 6 0.000000602 0.000000819 0.000000283 30 6 0.000000377 0.000000487 0.000000144 31 6 0.000000238 0.000000248 0.000000093 32 1 -0.000000772 0.000000618 0.000001175 33 1 -0.000000415 0.000000382 0.000000757 34 1 0.000000132 0.000000141 0.000000026 35 1 0.000000158 -0.000000308 -0.000000390 36 1 -0.000000369 -0.000001135 -0.000000764 37 1 -0.000000583 -0.000001021 -0.000000491 38 1 -0.000000632 -0.000000922 -0.000000376 39 1 0.000000104 0.000000093 -0.000000011 40 1 0.000000207 -0.000000025 -0.000000162 41 1 0.000000514 0.000000793 0.000000312 42 1 0.000000711 0.000000999 0.000000367 43 1 0.000000342 0.000000390 0.000000090 44 1 -0.000000371 -0.000000155 0.000000164 45 1 -0.000000423 -0.000000218 0.000000132 46 1 0.000000729 0.000000120 -0.000000453 47 1 0.000000731 -0.000000237 -0.000000774 48 1 0.000000775 0.000000127 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001243 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000021 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 66 DE= -3.41D-11 DEPred=-3.33D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00263 0.00299 0.00342 0.00623 Eigenvalues --- 0.00802 0.00968 0.01415 0.01563 0.01630 Eigenvalues --- 0.01798 0.01886 0.02011 0.02065 0.02068 Eigenvalues --- 0.02129 0.02141 0.02164 0.02176 0.02186 Eigenvalues --- 0.02193 0.02203 0.02209 0.02227 0.02232 Eigenvalues --- 0.02250 0.02254 0.02267 0.02284 0.02359 Eigenvalues --- 0.02403 0.02474 0.02543 0.03099 0.04436 Eigenvalues --- 0.04676 0.04823 0.05044 0.05356 0.05545 Eigenvalues --- 0.05606 0.05914 0.06407 0.06573 0.07270 Eigenvalues --- 0.07312 0.08284 0.08684 0.09650 0.12547 Eigenvalues --- 0.14418 0.15316 0.15801 0.15924 0.15981 Eigenvalues --- 0.15993 0.16001 0.16005 0.16007 0.16012 Eigenvalues --- 0.16082 0.16120 0.16155 0.16733 0.18477 Eigenvalues --- 0.19098 0.19612 0.21029 0.21639 0.22066 Eigenvalues --- 0.22203 0.22750 0.23034 0.23380 0.23671 Eigenvalues --- 0.23909 0.24583 0.24671 0.24844 0.24882 Eigenvalues --- 0.25055 0.25104 0.25218 0.25899 0.26840 Eigenvalues --- 0.27616 0.29186 0.29674 0.30359 0.31096 Eigenvalues --- 0.32096 0.33163 0.33875 0.34441 0.34528 Eigenvalues --- 0.34622 0.34698 0.34809 0.34964 0.35344 Eigenvalues --- 0.35417 0.35459 0.35466 0.35498 0.35522 Eigenvalues --- 0.35688 0.35899 0.36056 0.36205 0.36519 Eigenvalues --- 0.38366 0.39252 0.41401 0.42200 0.42380 Eigenvalues --- 0.42947 0.44413 0.45390 0.45855 0.46327 Eigenvalues --- 0.46428 0.46844 0.46960 0.47646 0.47954 Eigenvalues --- 0.48016 0.49022 0.50089 0.50488 0.51482 Eigenvalues --- 0.53003 0.53495 0.54274 0.55793 0.59049 Eigenvalues --- 0.63204 0.66918 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.25020912D-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= 2.30147597D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 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-0.00000 0.01139 D103 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D105 -0.01281 -0.00000 0.00000 0.00000 0.00000 -0.01281 D106 3.12641 -0.00000 0.00000 0.00000 0.00000 3.12641 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 0.00000 0.00000 -0.00000 -0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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=-1.535712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962245 7.976468 6.689526 2 9 0 -2.018758 10.803910 2.789788 3 9 0 2.369906 9.382499 -0.061235 4 8 0 1.086283 8.435729 4.455821 5 7 0 1.114144 11.200287 5.100156 6 7 0 2.096282 10.928772 5.985908 7 7 0 2.723657 12.599164 4.592850 8 7 0 -0.483925 7.381192 6.490535 9 7 0 3.759238 4.203516 11.984443 10 6 0 3.034973 11.792297 5.640005 11 6 0 1.507059 12.193475 4.279038 12 6 0 -0.113068 10.439066 5.103834 13 6 0 -0.055375 9.197374 4.170506 14 6 0 -1.348496 8.336350 4.371876 15 6 0 -1.354735 7.108744 3.451424 16 6 0 -1.468035 7.891195 5.803582 17 6 0 -2.180917 7.281045 8.049389 18 6 0 -0.860351 7.035511 7.770728 19 6 0 2.978625 4.687927 11.271726 20 6 0 0.126798 6.442306 8.683740 21 6 0 -0.106221 6.378220 10.065415 22 6 0 0.822700 5.802381 10.916478 23 6 0 2.016645 5.281931 10.396580 24 6 0 2.264901 5.349352 9.019023 25 6 0 1.326700 5.924562 8.176028 26 6 0 0.058439 9.651186 2.719121 27 6 0 1.176160 9.303344 1.958990 28 6 0 1.283465 9.733293 0.644820 29 6 0 0.309818 10.510781 0.036320 30 6 0 -0.809801 10.865617 0.782223 31 6 0 -0.914502 10.434887 2.094896 32 1 0 3.977104 11.845182 6.168729 33 1 0 0.882141 12.584851 3.488359 34 1 0 0.932564 8.015382 5.323116 35 1 0 -2.212058 8.964398 4.134909 36 1 0 -2.730994 7.073135 8.955798 37 1 0 -1.014111 6.798782 10.485706 38 1 0 0.635814 5.759944 11.984141 39 1 0 3.189412 4.948498 8.617304 40 1 0 1.514657 5.971117 7.109258 41 1 0 1.956944 8.699812 2.404505 42 1 0 0.428942 10.828493 -0.993374 43 1 0 -1.603651 11.471427 0.359211 44 1 0 -0.937730 11.093529 4.815580 45 1 0 -0.268809 10.114817 6.134379 46 1 0 -0.466684 6.498849 3.631512 47 1 0 -2.242570 6.497886 3.634923 48 1 0 -1.359690 7.414530 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908417 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646605 4.245612 4.790392 0.000000 5 N 5.434709 3.912798 5.614379 2.838789 0.000000 6 N 5.899142 5.211941 6.247701 3.094596 1.350138 7 N 7.621998 5.381865 5.668561 4.475931 2.191973 8 N 2.556565 5.269368 7.421272 2.778068 4.367203 9 N 9.351451 12.707955 13.185237 9.040823 10.165862 10 C 7.185309 5.885647 6.225237 4.057860 2.081225 11 C 6.600628 4.071873 5.242525 3.785361 1.347234 12 C 4.086150 3.019864 5.827472 2.423163 1.444133 13 C 4.035588 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846703 15 C 3.717841 3.812209 5.601936 2.954365 5.055137 16 C 1.739205 4.227311 7.165882 2.938965 4.255884 17 C 1.715609 6.332478 9.534585 4.992156 5.908964 18 C 2.544082 6.352362 8.791050 4.091284 5.326908 19 C 8.191764 11.589753 12.281920 8.005220 9.163810 20 C 3.984059 7.639743 9.494781 4.771756 6.037824 21 C 4.701903 8.728074 10.849237 6.092861 7.028187 22 C 6.076149 9.956519 11.649948 6.981697 7.940525 23 C 6.766987 10.229370 11.238565 6.790039 7.993344 24 C 6.296932 9.322301 9.936216 5.633620 7.135489 25 C 4.981471 8.000731 8.994337 4.494853 6.110601 26 C 5.262446 2.376660 3.625666 2.355828 3.030438 27 C 6.423781 3.626213 2.347894 2.644806 3.670036 28 C 7.592824 4.080660 1.342358 4.030668 4.693694 29 C 7.835451 3.617979 2.350851 4.943756 5.173470 30 C 6.919280 2.344291 3.608545 4.795290 4.738999 31 C 5.598902 1.355888 4.067402 3.684255 3.705784 32 H 7.961956 6.960736 6.889147 4.786989 3.123184 33 H 6.801763 3.474906 5.006807 4.265310 2.137459 34 H 4.127727 4.785806 5.738136 0.975973 3.197860 35 H 2.839869 2.287033 6.227104 3.355820 4.122442 36 H 2.450606 7.241936 10.614105 6.056241 6.832601 37 H 4.426415 8.733701 11.373880 6.591720 7.273711 38 H 6.774360 10.817785 12.697286 8.002397 8.787229 39 H 7.122346 9.765799 9.780030 5.822532 7.467392 40 H 4.923440 7.382325 7.986548 3.646717 5.616149 41 H 6.563768 4.514629 2.591616 2.244033 3.772164 42 H 8.869112 4.506013 2.593669 5.987582 6.143195 43 H 7.357540 2.554524 4.508830 5.764843 5.471424 44 H 4.162500 2.314375 6.136074 3.360052 2.074263 45 H 3.483580 3.837117 6.773828 2.733709 2.039711 46 H 4.214574 4.653061 5.477048 2.615855 5.172954 47 H 3.469112 4.393880 6.577044 3.938321 5.960454 48 H 4.611259 3.474530 4.883862 3.352956 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415590 6.412255 0.000000 9 N 9.163892 11.233654 7.634467 0.000000 10 C 1.321539 1.358118 5.706478 9.917966 0.000000 11 C 2.204555 1.320292 5.657986 11.326298 2.085112 12 C 2.428804 3.601962 3.378027 10.060796 3.468266 13 C 3.305004 4.412886 2.977365 10.027338 4.294567 14 C 4.603503 5.899393 2.479622 10.055866 5.724204 15 C 5.738095 6.934035 3.173126 10.363661 6.781968 16 C 4.686627 6.418810 1.304024 8.895302 5.960070 17 C 5.988179 8.017785 2.306477 7.761525 7.304931 18 C 5.204300 7.341543 1.378436 6.864124 6.506961 19 C 8.225968 10.356644 6.488661 1.162745 9.065955 20 C 5.593349 7.834919 2.462649 5.394575 6.807659 21 C 6.496223 8.755416 3.732075 4.832575 7.665741 22 C 7.225816 9.476189 4.877385 3.510010 8.283382 23 C 7.165695 9.366164 5.090867 2.592474 8.126922 24 C 6.352806 8.506540 4.251784 3.512791 7.315894 25 C 5.516430 7.703308 2.870717 4.835625 6.616640 26 C 4.056714 4.393725 4.435154 11.367463 4.687822 27 C 4.438998 4.493817 5.194752 11.540808 4.816632 28 C 5.533269 5.086680 6.544344 12.856708 5.679714 29 C 6.226055 5.563266 7.216733 13.944093 6.361606 30 C 5.960507 5.478264 6.695688 13.811207 6.264109 31 C 4.944564 4.915289 5.369552 12.588764 5.478021 32 H 2.100172 2.150119 6.319141 9.605471 1.081645 33 H 3.233340 2.147390 6.160946 12.276315 3.145220 34 H 3.206458 4.975174 1.942036 8.178856 4.334239 35 H 5.083971 6.146749 3.322945 10.951601 6.147655 36 H 6.854836 8.906487 3.349886 7.715602 8.155449 37 H 6.854163 9.074199 4.072062 5.636176 8.050534 38 H 8.051618 10.284221 5.836264 3.489734 9.077076 39 H 6.624414 8.657127 4.892295 3.495329 7.464968 40 H 5.116497 7.192009 2.522986 5.650663 6.193238 41 H 4.220678 4.536700 4.938850 10.734997 4.603702 42 H 7.176381 6.293400 8.290120 14.946736 7.191803 43 H 6.756011 6.158009 7.454994 14.721723 7.036090 44 H 3.256077 3.965135 4.097909 10.996653 4.117077 45 H 2.505637 4.183675 2.765109 9.240773 3.738090 46 H 5.633489 6.950991 2.992130 9.638384 6.657044 47 H 6.632158 7.925063 3.468080 10.535669 7.739741 48 H 6.093884 6.953587 4.181054 11.328295 6.997158 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380770 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893158 3.919597 2.562770 1.534369 0.000000 16 C 5.448397 2.969382 2.523618 1.504073 2.481474 17 C 7.207543 4.788046 4.820371 3.915443 4.674777 18 C 6.663417 4.388045 4.275890 3.671874 4.348122 19 C 10.363226 8.982041 8.942460 8.924287 9.262585 20 C 7.374447 5.370974 5.290829 4.935187 5.478705 21 C 8.360743 6.411537 6.534536 6.147674 6.770327 22 C 9.239591 7.494087 7.602969 7.346217 7.885102 23 C 9.244103 7.690570 7.641201 7.546569 7.933387 24 C 8.359653 6.847527 6.610527 6.601118 6.869889 25 C 7.383653 5.647305 5.354029 5.238794 5.560059 26 C 3.315883 2.517345 1.524932 2.537688 2.999557 27 C 3.720884 3.583575 2.533517 3.623670 3.667296 28 C 4.394319 4.725593 3.809221 4.771752 4.661050 29 C 4.718634 5.085634 4.353148 5.125934 5.099757 30 C 4.399859 4.398148 3.851319 4.424138 4.640656 31 C 3.705006 3.113844 2.564702 3.126795 3.619006 32 H 3.129434 4.454286 5.221558 6.625903 7.631913 33 H 1.081144 2.864366 3.580400 4.879150 5.915465 34 H 4.344722 2.648712 1.923964 2.492210 3.091433 35 H 4.927429 2.742121 2.169523 1.093772 2.155367 36 H 8.127180 5.746360 5.879655 4.951701 5.673930 37 H 8.601264 6.559580 6.823062 6.313069 7.049342 38 H 10.075614 8.354258 8.564261 8.277797 8.865033 39 H 8.610491 7.307337 6.953819 7.077697 7.211258 40 H 6.835784 5.160793 4.637887 4.613592 4.786162 41 H 3.990233 3.820514 2.723188 3.863753 3.820308 42 H 5.551923 6.133626 5.436981 6.177052 6.064179 43 H 5.055978 5.079277 4.700473 5.098558 5.353199 44 H 2.733999 1.091549 2.188624 2.822700 4.232413 45 H 3.304060 1.091520 2.178085 2.726736 4.173004 46 H 6.061660 4.221148 2.782395 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173112 1.093193 48 H 5.880346 4.242620 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723013 3.030481 2.503264 3.718677 1.402651 22 C 5.979324 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943372 3.764117 2.453887 2.424551 25 C 4.160130 3.762905 2.486296 3.720413 1.401997 26 C 3.865436 6.248523 5.762349 10.310601 6.773350 27 C 4.875122 7.242417 6.562525 10.548839 7.383019 28 C 6.130001 8.534817 7.915336 11.885303 8.763146 29 C 6.579081 8.991341 8.559665 12.933001 9.558445 30 C 5.873202 8.218322 7.969408 12.749341 9.103674 31 C 4.531128 6.856129 6.616174 11.506442 7.774181 32 H 6.739205 7.892366 7.007161 8.846686 7.095155 33 H 5.737072 7.636470 7.222890 11.284390 8.080433 34 H 2.451356 4.203043 3.188337 7.116480 3.797055 35 H 2.118916 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080458 2.214748 6.607004 2.939207 37 H 4.829254 2.744022 2.729613 4.584264 2.162366 38 H 6.867876 5.072475 4.649563 2.673110 3.408425 39 H 6.186138 5.882494 4.633886 2.675498 3.408149 40 H 3.779939 4.032000 2.685357 4.595207 2.151085 41 H 4.892654 7.141393 6.285173 9.786044 6.919145 42 H 7.643615 10.058196 9.636310 13.951348 10.629039 43 H 6.517486 8.776751 8.669511 13.641705 9.878476 44 H 3.392980 5.151511 5.020597 9.902091 6.142456 45 H 2.547954 3.918378 3.536903 8.147963 4.488105 46 H 2.767530 4.802923 4.192385 8.574525 5.087282 47 H 2.691523 4.483821 4.393683 9.426431 5.577414 48 H 3.436165 5.707987 5.404842 10.243092 6.527676 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044094 9.088127 9.048112 7.941222 6.728599 27 C 8.712920 9.623838 9.384620 8.164770 7.077456 28 C 10.096304 11.007785 10.744720 9.503128 8.439632 29 C 10.855132 11.866335 11.729838 10.542848 9.397994 30 C 10.334864 11.445721 11.471800 10.379202 9.145874 31 C 8.979924 10.114262 10.201104 9.160502 7.895960 32 H 7.857823 8.307035 8.049496 7.297371 6.790260 33 H 9.097076 10.058946 10.116484 9.211553 8.156673 34 H 5.123356 6.016240 5.864044 4.747901 3.558929 35 H 6.803953 8.074515 8.405416 7.547602 6.172038 36 H 2.933188 4.252979 5.274878 5.285300 4.288606 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266558 9.062852 8.692452 7.421069 6.435036 42 H 11.932650 12.932958 12.767779 11.560269 10.437070 43 H 11.063157 12.226248 12.335524 11.288836 10.022838 44 H 7.105372 8.265369 8.581990 7.805213 6.567988 45 H 5.426015 6.531230 6.837137 6.119682 4.926684 46 H 6.445122 7.430903 7.308485 6.148836 4.919213 47 H 6.777133 7.930993 8.083282 7.115121 5.804310 48 H 7.833739 8.935994 8.936168 7.821943 6.540022 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662980 5.659340 6.498410 7.268841 7.272444 33 H 3.142706 3.632314 4.046994 4.067664 3.625135 34 H 3.196989 3.610475 4.996079 5.879204 5.637321 35 H 2.762479 4.040981 4.999060 5.054660 4.101397 36 H 7.302289 8.318353 9.605450 10.031003 9.213100 37 H 8.343046 9.152868 10.522987 11.167873 10.523235 38 H 10.065571 10.646657 12.032754 12.861849 12.395187 39 H 8.167425 8.206766 9.491438 10.623763 10.601627 40 H 5.910734 6.143580 7.483073 8.490385 8.330102 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732736 3.979119 4.917234 4.973660 4.041815 45 H 3.462085 4.492248 5.717550 6.138234 5.431569 46 H 3.323468 3.655332 4.737613 5.442789 5.225403 47 H 4.009568 4.729382 5.642827 5.963887 5.409972 48 H 2.667218 3.192919 3.930890 4.239362 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520188 0.000000 33 H 3.129219 4.160563 0.000000 34 H 4.437011 4.965044 4.924320 0.000000 35 H 2.829778 7.123277 4.806223 3.493010 0.000000 36 H 7.853215 8.691304 8.563098 5.244603 5.204531 37 H 9.145320 8.307507 9.275626 5.649955 6.815981 38 H 11.047884 9.056123 10.900383 7.038772 8.943677 39 H 9.459618 7.360723 9.483853 5.034959 8.086730 40 H 7.139320 6.438391 7.566536 2.776356 5.629822 41 H 3.369205 5.305071 4.174143 3.167979 4.521601 42 H 3.390749 8.057222 4.834885 6.932912 6.062096 43 H 2.135870 8.064429 4.148547 6.558733 4.572881 44 H 2.799369 5.152823 2.701386 3.637386 2.573019 45 H 4.103266 4.585097 3.798312 2.551289 3.016218 46 H 4.249014 7.400541 6.235322 2.668200 3.062461 47 H 4.431188 8.584759 6.843715 3.903109 2.516862 48 H 3.068433 7.892879 5.739112 3.761149 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315940 0.000000 38 H 4.714948 2.459013 0.000000 39 H 6.299196 4.958234 4.302894 0.000000 40 H 4.759171 4.298849 4.957968 2.474824 0.000000 41 H 8.218410 8.817420 10.107306 7.361399 5.456747 42 H 11.093868 12.251132 13.933732 11.599985 9.509233 43 H 9.721994 11.168127 13.144399 11.563656 9.248804 44 H 6.043241 7.113439 9.072565 8.321527 6.124889 45 H 4.824375 5.521378 7.348672 6.694405 4.615343 46 H 5.814200 6.882559 8.457417 6.374069 4.037194 47 H 5.374121 6.966554 8.862229 7.532008 5.144438 48 H 6.704067 8.114122 9.926235 8.087096 5.700891 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463440 5.973439 4.521667 0.000000 45 H 4.568170 7.197295 6.080687 1.773292 0.000000 46 H 3.496248 6.398244 6.060294 4.768121 4.402128 47 H 4.898808 6.878391 5.989542 4.921025 4.819254 48 H 3.556967 5.136670 4.548890 4.420032 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301960 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2729615669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2522 512. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000099 -0.000000838 -0.000000657 2 9 0.000000025 -0.000000058 -0.000000065 3 9 0.000000795 0.000001250 0.000000524 4 8 0.000000229 0.000000352 0.000000021 5 7 -0.000000426 0.000000099 0.000000670 6 7 -0.000000633 0.000000327 0.000000609 7 7 -0.000000569 0.000000640 0.000001034 8 7 0.000000033 -0.000000289 -0.000000346 9 7 -0.000000337 -0.000000302 -0.000000035 10 6 -0.000000725 0.000000467 0.000001017 11 6 -0.000000523 0.000000414 0.000000766 12 6 -0.000000277 0.000000054 0.000000215 13 6 0.000000125 0.000000025 0.000000055 14 6 0.000000243 -0.000000193 -0.000000360 15 6 0.000000623 -0.000000030 -0.000000512 16 6 0.000000055 -0.000000444 -0.000000361 17 6 -0.000000249 -0.000000913 -0.000000651 18 6 -0.000000116 -0.000000566 -0.000000473 19 6 -0.000000423 -0.000000279 -0.000000227 20 6 -0.000000172 -0.000000520 -0.000000397 21 6 -0.000000391 -0.000000836 -0.000000295 22 6 -0.000000388 -0.000000769 -0.000000367 23 6 -0.000000182 -0.000000453 -0.000000140 24 6 -0.000000007 -0.000000169 0.000000021 25 6 0.000000064 -0.000000203 -0.000000233 26 6 0.000000261 0.000000367 0.000000136 27 6 0.000000502 0.000000693 0.000000261 28 6 0.000000669 0.000000930 0.000000278 29 6 0.000000595 0.000000803 0.000000330 30 6 0.000000386 0.000000489 0.000000153 31 6 0.000000214 0.000000281 0.000000006 32 1 -0.000000786 0.000000619 0.000001156 33 1 -0.000000472 0.000000418 0.000000686 34 1 0.000000092 0.000000112 0.000000122 35 1 0.000000160 -0.000000282 -0.000000392 36 1 -0.000000379 -0.000001128 -0.000000780 37 1 -0.000000586 -0.000001054 -0.000000509 38 1 -0.000000658 -0.000000937 -0.000000405 39 1 0.000000120 0.000000125 -0.000000037 40 1 0.000000224 -0.000000007 -0.000000174 41 1 0.000000515 0.000000774 0.000000337 42 1 0.000000718 0.000000996 0.000000372 43 1 0.000000350 0.000000387 0.000000095 44 1 -0.000000415 -0.000000160 0.000000166 45 1 -0.000000436 -0.000000224 0.000000103 46 1 0.000000741 0.000000127 -0.000000450 47 1 0.000000739 -0.000000235 -0.000000782 48 1 0.000000771 0.000000135 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001250 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000037 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 67 DE= 2.23D-11 DEPred=-1.54D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00247 0.00296 0.00336 0.00656 Eigenvalues --- 0.00810 0.00970 0.01393 0.01597 0.01648 Eigenvalues --- 0.01798 0.01885 0.02015 0.02064 0.02069 Eigenvalues --- 0.02129 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02195 0.02204 0.02209 0.02226 0.02233 Eigenvalues --- 0.02250 0.02257 0.02266 0.02285 0.02368 Eigenvalues --- 0.02409 0.02470 0.02543 0.03107 0.04399 Eigenvalues --- 0.04664 0.04776 0.05153 0.05386 0.05556 Eigenvalues --- 0.05612 0.05961 0.06472 0.06610 0.07296 Eigenvalues --- 0.07321 0.08289 0.08725 0.09639 0.12597 Eigenvalues --- 0.14807 0.15426 0.15817 0.15923 0.15976 Eigenvalues --- 0.15995 0.16001 0.16005 0.16007 0.16016 Eigenvalues --- 0.16079 0.16124 0.16152 0.16718 0.18589 Eigenvalues --- 0.19120 0.19857 0.21091 0.21900 0.21969 Eigenvalues --- 0.22168 0.22881 0.23003 0.23429 0.23677 Eigenvalues --- 0.23916 0.24564 0.24741 0.24843 0.24970 Eigenvalues --- 0.25050 0.25147 0.25245 0.25896 0.26758 Eigenvalues --- 0.27701 0.29215 0.29658 0.30492 0.31174 Eigenvalues --- 0.32076 0.33167 0.33848 0.34450 0.34531 Eigenvalues --- 0.34620 0.34698 0.34810 0.35004 0.35343 Eigenvalues --- 0.35417 0.35465 0.35475 0.35497 0.35518 Eigenvalues --- 0.35694 0.35898 0.36071 0.36154 0.36562 Eigenvalues --- 0.38252 0.39361 0.41315 0.41932 0.42413 Eigenvalues --- 0.42966 0.44439 0.45392 0.46049 0.46456 Eigenvalues --- 0.46751 0.46881 0.47073 0.47655 0.47937 Eigenvalues --- 0.48019 0.49021 0.50283 0.50684 0.52756 Eigenvalues --- 0.52831 0.53486 0.54299 0.55897 0.59131 Eigenvalues --- 0.63316 0.67081 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.16420855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87529958D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93744 R19 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10655 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91228 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 0.00000 0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 -0.00000 0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.88959 -0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 -0.00000 0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A38 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 -0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 -0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 0.00000 0.00000 0.00000 0.00000 2.24731 A45 1.98959 -0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A47 2.20513 0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09317 0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 -0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 0.00000 0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A57 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A58 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A59 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A66 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A67 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A68 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08552 -0.00000 0.00000 -0.00000 -0.00000 2.08552 A71 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A72 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A75 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A76 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A77 2.12099 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-0.00421 D11 -3.13732 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D12 -3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10967 D13 0.04041 0.00000 0.00000 -0.00001 -0.00001 0.04041 D14 -1.58114 0.00000 0.00000 -0.00002 -0.00002 -1.58116 D15 2.55533 0.00000 0.00000 -0.00002 -0.00002 2.55530 D16 0.51489 -0.00000 0.00000 -0.00003 -0.00003 0.51487 D17 1.52086 -0.00000 0.00000 -0.00001 -0.00001 1.52085 D18 -0.62585 -0.00000 0.00000 -0.00002 -0.00002 -0.62587 D19 -2.66628 -0.00000 0.00000 -0.00002 -0.00002 -2.66630 D20 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D21 3.13352 0.00000 0.00000 0.00000 0.00000 3.13352 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00188 D23 -3.13579 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D25 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D26 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D27 -3.12410 0.00000 0.00000 0.00001 0.00001 -3.12409 D28 0.01320 0.00000 0.00000 -0.00000 -0.00000 0.01320 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-3.14091 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.627308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962259 7.976443 6.689522 2 9 0 -2.018752 10.803930 2.789798 3 9 0 2.369878 9.382467 -0.061253 4 8 0 1.086274 8.435720 4.455815 5 7 0 1.114172 11.200271 5.100153 6 7 0 2.096293 10.928755 5.985921 7 7 0 2.723711 12.599116 4.592846 8 7 0 -0.483929 7.381208 6.490541 9 7 0 3.759258 4.203569 11.984452 10 6 0 3.035001 11.792261 5.640018 11 6 0 1.507112 12.193442 4.279025 12 6 0 -0.113053 10.439070 5.103832 13 6 0 -0.055377 9.197373 4.170505 14 6 0 -1.348506 8.336365 4.371883 15 6 0 -1.354767 7.108763 3.451424 16 6 0 -1.468043 7.891202 5.803587 17 6 0 -2.180931 7.281017 8.049382 18 6 0 -0.860359 7.035507 7.770728 19 6 0 2.978640 4.687969 11.271733 20 6 0 0.126794 6.442310 8.683742 21 6 0 -0.106267 6.378138 10.065406 22 6 0 0.822661 5.802311 10.916470 23 6 0 2.016655 5.281959 10.396584 24 6 0 2.264952 5.349465 9.019039 25 6 0 1.326743 5.924662 8.176042 26 6 0 0.058432 9.651183 2.719119 27 6 0 1.176143 9.303328 1.958980 28 6 0 1.283446 9.733274 0.644809 29 6 0 0.309803 10.510774 0.036316 30 6 0 -0.809807 10.865623 0.782226 31 6 0 -0.914505 10.434894 2.094899 32 1 0 3.977126 11.845140 6.168753 33 1 0 0.882210 12.584812 3.488331 34 1 0 0.932556 8.015378 5.323113 35 1 0 -2.212063 8.964424 4.134924 36 1 0 -2.731014 7.073095 8.955785 37 1 0 -1.014196 6.798620 10.485690 38 1 0 0.635741 5.759806 11.984124 39 1 0 3.189499 4.948687 8.617329 40 1 0 1.514734 5.971281 7.109282 41 1 0 1.956923 8.699786 2.404491 42 1 0 0.428925 10.828485 -0.993379 43 1 0 -1.603652 11.471442 0.359218 44 1 0 -0.937707 11.093543 4.815580 45 1 0 -0.268795 10.114822 6.134377 46 1 0 -0.466722 6.498858 3.631501 47 1 0 -2.242607 6.497914 3.634929 48 1 0 -1.359730 7.414554 2.402366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908435 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646611 4.245611 4.790394 0.000000 5 N 5.434744 3.912804 5.614385 2.838784 0.000000 6 N 5.899165 5.211946 6.247733 3.094606 1.350137 7 N 7.622034 5.381880 5.668568 4.475919 2.191973 8 N 2.556564 5.269365 7.421271 2.778064 4.367190 9 N 9.351452 12.707943 13.185233 9.040814 10.165820 10 C 7.185336 5.885658 6.225270 4.057862 2.081224 11 C 6.600670 4.071886 5.242514 3.785345 1.347235 12 C 4.086186 3.019862 5.827474 2.423163 1.444133 13 C 4.035601 2.888289 4.880973 1.401743 2.498738 14 C 2.846962 3.006842 5.879915 2.438251 3.846702 15 C 3.717819 3.812202 5.601929 2.954369 5.055136 16 C 1.739203 4.227314 7.165881 2.938966 4.255889 17 C 1.715608 6.332491 9.534587 4.992162 5.908993 18 C 2.544081 6.352365 8.791051 4.091286 5.326913 19 C 8.191765 11.589742 12.281916 8.005212 9.163772 20 C 3.984059 7.639743 9.494782 4.771755 6.037815 21 C 4.701900 8.728098 10.849263 6.092890 7.028241 22 C 6.076147 9.956536 11.649969 6.981718 7.940560 23 C 6.766989 10.229362 11.238562 6.790033 7.993314 24 C 6.296936 9.322271 9.936187 5.633583 7.135397 25 C 4.981475 8.000701 8.994308 4.494811 6.110510 26 C 5.262455 2.376660 3.625666 2.355828 3.030443 27 C 6.423786 3.626213 2.347894 2.644807 3.670041 28 C 7.592827 4.080661 1.342357 4.030670 4.693701 29 C 7.835456 3.617979 2.350851 4.943757 5.173477 30 C 6.919289 2.344291 3.608546 4.795291 4.739006 31 C 5.598914 1.355889 4.067402 3.684255 3.705790 32 H 7.961977 6.960747 6.889192 4.786996 3.123183 33 H 6.801811 3.474920 5.006767 4.265283 2.137459 34 H 4.127732 4.785804 5.738137 0.975972 3.197849 35 H 2.839872 2.287032 6.227105 3.355819 4.122440 36 H 2.450604 7.241950 10.614107 6.056249 6.832637 37 H 4.426411 8.733751 11.373928 6.591772 7.273823 38 H 6.774356 10.817816 12.697323 8.002433 8.787298 39 H 7.122350 9.765749 9.779977 5.822469 7.467249 40 H 4.923448 7.382273 7.986490 3.646632 5.615994 41 H 6.563769 4.514628 2.591617 2.244035 3.772167 42 H 8.869117 4.506012 2.593670 5.987583 6.143201 43 H 7.357552 2.554525 4.508830 5.764843 5.471431 44 H 4.162545 2.314375 6.136073 3.360053 2.074265 45 H 3.483618 3.837112 6.773830 2.733709 2.039710 46 H 4.214553 4.653053 5.477037 2.615860 5.172953 47 H 3.469076 4.393874 6.577037 3.938323 5.960454 48 H 4.611239 3.474519 4.883858 3.352964 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415572 6.412236 0.000000 9 N 9.163839 11.233584 7.634466 0.000000 10 C 1.321539 1.358118 5.706457 9.917895 0.000000 11 C 2.204555 1.320291 5.657972 11.326245 2.085112 12 C 2.428803 3.601963 3.378022 10.060774 3.468265 13 C 3.305012 4.412886 2.977361 10.027327 4.294572 14 C 4.603504 5.899392 2.479623 10.055867 5.724205 15 C 5.738103 6.934033 3.173140 10.363685 6.781973 16 C 4.686626 6.418812 1.304025 8.895302 5.960069 17 C 5.988197 8.017813 2.306477 7.761527 7.304951 18 C 5.204297 7.341542 1.378436 6.864124 6.506955 19 C 8.225919 10.356581 6.488660 1.162745 9.065890 20 C 5.593331 7.834901 2.462649 5.394575 6.807636 21 C 6.496274 8.755470 3.732082 4.832573 7.665791 22 C 7.225847 9.476221 4.877390 3.510009 8.283411 23 C 7.165653 9.366114 5.090867 2.592473 8.126868 24 C 6.352694 8.506414 4.251779 3.512791 7.315762 25 C 5.516319 7.703191 2.870710 4.835625 6.616516 26 C 4.056731 4.393731 4.435152 11.367454 4.687838 27 C 4.439025 4.493822 5.194750 11.540802 4.816656 28 C 5.533297 5.086690 6.544343 12.856703 5.679743 29 C 6.226079 5.563280 7.216732 13.944086 6.361634 30 C 5.960524 5.478282 6.695686 13.811198 6.264132 31 C 4.944579 4.915304 5.369550 12.588754 5.478039 32 H 2.100172 2.150119 6.319118 9.605386 1.081645 33 H 3.233340 2.147390 6.160934 12.276267 3.145220 34 H 3.206457 4.975157 1.942033 8.178849 4.334231 35 H 5.083967 6.146751 3.322943 10.951598 6.147654 36 H 6.854859 8.906524 3.349888 7.715610 8.155475 37 H 6.854275 9.074322 4.072077 5.636172 8.050652 38 H 8.051688 10.284297 5.836271 3.489732 9.077150 39 H 6.624244 8.656933 4.892285 3.495332 7.464768 40 H 5.116317 7.191820 2.522972 5.650662 6.193041 41 H 4.220707 4.536699 4.938847 10.734991 4.603726 42 H 7.176406 6.293416 8.290119 14.946729 7.191832 43 H 6.756026 6.158029 7.454993 14.721713 7.036112 44 H 3.256073 3.965140 4.097907 10.996633 4.117075 45 H 2.505627 4.183674 2.765100 9.240752 3.738083 46 H 5.633500 6.950985 2.992148 9.638415 6.657051 47 H 6.632162 7.925061 3.468094 10.535698 7.739744 48 H 6.093896 6.953587 4.181067 11.328320 6.997169 11 12 13 14 15 11 C 0.000000 12 C 2.526472 0.000000 13 C 3.380766 1.554425 0.000000 14 C 4.800023 2.546265 1.566547 0.000000 15 C 5.893151 3.919598 2.562769 1.534369 0.000000 16 C 5.448404 2.969391 2.523621 1.504073 2.481474 17 C 7.207577 4.788077 4.820382 3.915443 4.674765 18 C 6.663422 4.388056 4.275894 3.671875 4.348125 19 C 10.363179 8.982022 8.942451 8.924288 9.262607 20 C 7.374437 5.370974 5.290828 4.935188 5.478716 21 C 8.360798 6.411585 6.534565 6.147684 6.770327 22 C 9.239626 7.494121 7.602989 7.346224 7.885107 23 C 9.244065 7.690556 7.641193 7.546570 7.933406 24 C 8.359550 6.847468 6.610492 6.601114 6.869922 25 C 7.383554 5.647244 5.353992 5.238788 5.560091 26 C 3.315880 2.517346 1.524932 2.537687 2.999551 27 C 3.720874 3.583578 2.533518 3.623668 3.667290 28 C 4.394312 4.725595 3.809222 4.771751 4.661043 29 C 4.718633 5.085634 4.353148 5.125933 5.099749 30 C 4.399866 4.398147 3.851319 4.424137 4.640647 31 C 3.705013 3.113844 2.564702 3.126794 3.618997 32 H 3.129434 4.454285 5.221566 6.625904 7.631922 33 H 1.081144 2.864368 3.580388 4.879146 5.915450 34 H 4.344704 2.648710 1.923962 2.492211 3.091442 35 H 4.927431 2.742117 2.169521 1.093772 2.155366 36 H 8.127222 5.746394 5.879667 4.951700 5.673915 37 H 8.601383 6.559675 6.823116 6.313087 7.049331 38 H 10.075689 8.354317 8.564295 8.277808 8.865031 39 H 8.610329 7.307243 6.953761 7.077688 7.211300 40 H 6.835620 5.160684 4.637815 4.613580 4.786212 41 H 3.990218 3.820517 2.723187 3.863750 3.820303 42 H 5.551922 6.133626 5.436982 6.177051 6.064171 43 H 5.055989 5.079276 4.700473 5.098557 5.353191 44 H 2.734009 1.091549 2.188627 2.822704 4.232415 45 H 3.304064 1.091520 2.178085 2.726733 4.173004 46 H 6.061649 4.221150 2.782394 2.168442 1.092262 47 H 6.849401 4.714381 3.515380 2.173113 1.093192 48 H 5.880340 4.242619 2.829504 2.174594 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723018 3.030474 2.503265 3.718675 1.402652 22 C 5.979328 4.407757 3.774787 2.452798 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543898 4.943379 3.764118 2.453886 2.424552 25 C 4.160127 3.762914 2.486297 3.720413 1.401997 26 C 3.865437 6.248531 5.762352 10.310593 6.773350 27 C 4.875123 7.242422 6.562527 10.548833 7.383019 28 C 6.130001 8.534822 7.915338 11.885298 8.763147 29 C 6.579081 8.991347 8.559666 12.932994 9.558445 30 C 5.873204 8.218330 7.969411 12.749333 9.103674 31 C 4.531130 6.856139 6.616177 11.506433 7.774180 32 H 6.739202 7.892379 7.007151 8.846608 7.095125 33 H 5.737079 7.636509 7.222899 11.284348 8.080426 34 H 2.451357 4.203050 3.188340 7.116473 3.797054 35 H 2.118916 4.261198 4.332077 9.806401 5.702899 36 H 3.492956 1.080458 2.214751 6.607011 2.939212 37 H 4.829265 2.744007 2.729616 4.584262 2.162368 38 H 6.867882 5.072467 4.649563 2.673109 3.408425 39 H 6.186133 5.882503 4.633886 2.675499 3.408149 40 H 3.779934 4.032014 2.685360 4.595205 2.151086 41 H 4.892653 7.141396 6.285173 9.786039 6.919144 42 H 7.643616 10.058201 9.636311 13.951342 10.629039 43 H 6.517489 8.776761 8.669514 13.641696 9.878477 44 H 3.392993 5.151547 5.020611 9.902073 6.142459 45 H 2.547961 3.918413 3.536915 8.147944 4.488106 46 H 2.767531 4.802912 4.192391 8.574554 5.087297 47 H 2.691520 4.483799 4.393683 9.426457 5.577424 48 H 3.436165 5.707976 5.404846 10.243114 6.527687 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402380 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044122 9.088148 9.048106 7.941190 6.728565 27 C 8.712947 9.623860 9.384616 8.164739 7.077424 28 C 10.096331 11.007807 10.744716 9.503098 8.439602 29 C 10.855157 11.866355 11.729833 10.542819 9.397964 30 C 10.334889 11.445741 11.471794 10.379173 9.145844 31 C 8.979950 10.114281 10.201098 9.160472 7.895929 32 H 7.857869 8.307060 8.049431 7.297223 6.790125 33 H 9.097132 10.058982 10.116451 9.211458 8.156584 34 H 5.123383 6.016260 5.864039 4.747867 3.558888 35 H 6.803960 8.074520 8.405414 7.547593 6.172029 36 H 2.933177 4.252974 5.274887 5.285317 4.288623 37 H 1.085256 2.133599 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157671 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148748 40 H 3.395858 3.873267 3.396092 2.143981 1.084201 41 H 8.266584 9.062874 8.692448 7.421036 6.435002 42 H 11.932675 12.932979 12.767775 11.560240 10.437042 43 H 11.063182 12.226267 12.335519 11.288808 10.022810 44 H 7.105421 8.265403 8.581979 7.805160 6.567935 45 H 5.426067 6.531266 6.837122 6.119622 4.926619 46 H 6.445125 7.430912 7.308512 6.148879 4.919255 47 H 6.777118 7.930988 8.083306 7.115171 5.804359 48 H 7.833742 8.936001 8.936188 7.821974 6.540050 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383863 1.391340 0.000000 31 C 1.396588 2.381118 2.725072 2.396341 1.385496 32 H 5.663001 5.659372 6.498450 7.268877 7.272472 33 H 3.142686 3.632279 4.046959 4.067640 3.625125 34 H 3.196989 3.610476 4.996081 5.879204 5.637320 35 H 2.762479 4.040981 4.999062 5.054660 4.101398 36 H 7.302298 8.318358 9.605455 10.031008 9.213109 37 H 8.343098 9.152919 10.523037 11.167922 10.523285 38 H 10.065606 10.646694 12.032791 12.861884 12.395221 39 H 8.167370 8.206710 9.491385 10.623711 10.601576 40 H 5.910671 6.143516 7.483014 8.490330 8.330049 41 H 2.146722 1.082755 2.148989 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165285 1.084501 44 H 2.732736 3.979120 4.917234 4.973658 4.041813 45 H 3.462085 4.492250 5.717551 6.138233 5.431567 46 H 3.323460 3.655323 4.737602 5.442777 5.225392 47 H 4.009564 4.729377 5.642821 5.963880 5.409965 48 H 2.667213 3.192916 3.930884 4.239353 3.851902 31 32 33 34 35 31 C 0.000000 32 H 6.520209 0.000000 33 H 3.129215 4.160563 0.000000 34 H 4.437010 4.965037 4.924296 0.000000 35 H 2.829778 7.123275 4.806227 3.493008 0.000000 36 H 7.853225 8.691323 8.563146 5.244611 5.204530 37 H 9.145371 8.307624 9.275744 5.650005 6.815998 38 H 11.047918 9.056196 10.900457 7.038805 8.943685 39 H 9.459566 7.360499 9.483703 5.034902 8.086715 40 H 7.139263 6.438182 7.566385 2.776268 5.629807 41 H 3.369205 5.305105 4.174104 3.167979 4.521600 42 H 3.390748 8.057261 4.834860 6.932913 6.062097 43 H 2.135871 8.064455 4.148548 6.558733 4.572883 44 H 2.799369 5.152820 2.701401 3.637386 2.573019 45 H 4.103264 4.585088 3.798319 2.551286 3.016210 46 H 4.249004 7.400552 6.235299 2.668213 3.062461 47 H 4.431181 8.584764 6.843706 3.903117 2.516863 48 H 3.068422 7.892895 5.739093 3.761160 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315904 0.000000 38 H 4.714935 2.459010 0.000000 39 H 6.299217 4.958234 4.302895 0.000000 40 H 4.759196 4.298850 4.957967 2.474821 0.000000 41 H 8.218413 8.817469 10.107342 7.361341 5.456677 42 H 11.093873 12.251181 13.933767 11.599935 9.509181 43 H 9.722003 11.168176 13.144432 11.563607 9.248755 44 H 6.043281 7.113534 9.072624 8.321441 6.124794 45 H 4.824413 5.521480 7.348733 6.694310 4.615230 46 H 5.814187 6.882550 8.457419 6.374124 4.037259 47 H 5.374093 6.966516 8.862209 7.532077 5.144519 48 H 6.704052 8.114117 9.926237 8.087134 5.700933 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463441 5.973437 4.521665 0.000000 45 H 4.568172 7.197293 6.080685 1.773292 0.000000 46 H 3.496239 6.398231 6.060284 4.768124 4.402131 47 H 4.898803 6.878384 5.989535 4.921028 4.819253 48 H 3.556966 5.136661 4.548878 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301955 0.0722033 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730265319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000030 -0.000019 0.000026 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3589 1031. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000614 -0.000000882 -0.000000604 2 9 0.000000091 -0.000000134 -0.000000215 3 9 0.000001128 0.000001155 0.000000282 4 8 0.000000863 0.000000189 -0.000000490 5 7 -0.000001268 0.000000724 0.000000081 6 7 -0.000000174 0.000000506 0.000000775 7 7 -0.000000375 0.000000784 0.000001290 8 7 -0.000000633 -0.000000118 -0.000000767 9 7 -0.000000445 -0.000000222 -0.000000175 10 6 -0.000000303 0.000000335 0.000000964 11 6 -0.000001009 -0.000000492 0.000001153 12 6 0.000000085 -0.000001004 -0.000000241 13 6 -0.000000626 0.000001573 0.000000066 14 6 0.000000218 -0.000000467 -0.000000521 15 6 0.000000701 -0.000000162 -0.000000370 16 6 0.000001030 -0.000000378 -0.000000332 17 6 -0.000000216 -0.000000589 -0.000001048 18 6 -0.000000034 -0.000000876 0.000000157 19 6 0.000000016 -0.000000601 0.000000194 20 6 -0.000000149 -0.000000550 -0.000000085 21 6 -0.000000484 -0.000000676 -0.000000987 22 6 0.000000091 -0.000000937 -0.000000472 23 6 -0.000000622 -0.000000241 0.000000066 24 6 -0.000000215 -0.000000094 -0.000000198 25 6 -0.000000034 -0.000000259 -0.000000159 26 6 0.000000546 -0.000000014 0.000000178 27 6 0.000000525 0.000000664 0.000000348 28 6 0.000000021 0.000001176 0.000000766 29 6 0.000000847 0.000000670 0.000000092 30 6 0.000000382 0.000000431 0.000000228 31 6 0.000000015 0.000000691 0.000000139 32 1 -0.000000718 0.000000676 0.000001171 33 1 -0.000000499 0.000000526 0.000000686 34 1 -0.000000045 -0.000000125 0.000000705 35 1 0.000000068 -0.000000249 -0.000000381 36 1 -0.000000136 -0.000001230 -0.000000756 37 1 -0.000000559 -0.000000957 -0.000000532 38 1 -0.000000563 -0.000000936 -0.000000368 39 1 0.000000137 0.000000057 0.000000087 40 1 0.000000107 0.000000013 -0.000000193 41 1 0.000000568 0.000000809 0.000000310 42 1 0.000000718 0.000000973 0.000000417 43 1 0.000000305 0.000000388 0.000000144 44 1 -0.000000390 -0.000000098 -0.000000008 45 1 -0.000000503 -0.000000073 0.000000327 46 1 0.000000695 0.000000173 -0.000000523 47 1 0.000000655 -0.000000290 -0.000000791 48 1 0.000000803 0.000000140 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001573 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000739 RMS 0.000000161 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 68 DE= 3.64D-12 DEPred=-2.63D-11 R=-1.38D-01 Trust test=-1.38D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00210 0.00251 0.00300 0.00346 0.00617 Eigenvalues --- 0.00799 0.00970 0.01425 0.01556 0.01625 Eigenvalues --- 0.01798 0.01887 0.02014 0.02066 0.02069 Eigenvalues --- 0.02129 0.02142 0.02168 0.02176 0.02188 Eigenvalues --- 0.02194 0.02203 0.02210 0.02227 0.02233 Eigenvalues --- 0.02250 0.02255 0.02267 0.02288 0.02356 Eigenvalues --- 0.02408 0.02475 0.02545 0.03100 0.04412 Eigenvalues --- 0.04671 0.04852 0.05113 0.05372 0.05553 Eigenvalues --- 0.05603 0.05948 0.06431 0.06581 0.07204 Eigenvalues --- 0.07318 0.08294 0.08719 0.09641 0.12543 Eigenvalues --- 0.14816 0.15380 0.15793 0.15923 0.15980 Eigenvalues --- 0.15992 0.16000 0.16005 0.16008 0.16015 Eigenvalues --- 0.16091 0.16134 0.16148 0.16736 0.18595 Eigenvalues --- 0.19122 0.19637 0.21050 0.21840 0.22122 Eigenvalues --- 0.22191 0.22892 0.23092 0.23348 0.23677 Eigenvalues --- 0.23897 0.24381 0.24673 0.24836 0.24909 Eigenvalues --- 0.25055 0.25116 0.25229 0.25890 0.26777 Eigenvalues --- 0.27703 0.29235 0.29656 0.30396 0.31051 Eigenvalues --- 0.32044 0.33173 0.34025 0.34444 0.34534 Eigenvalues --- 0.34628 0.34678 0.34816 0.34979 0.35345 Eigenvalues --- 0.35417 0.35462 0.35467 0.35498 0.35522 Eigenvalues --- 0.35689 0.35893 0.36064 0.36228 0.36571 Eigenvalues --- 0.38354 0.39340 0.41311 0.41984 0.42396 Eigenvalues --- 0.42897 0.44443 0.45390 0.45811 0.46407 Eigenvalues --- 0.46592 0.46897 0.47158 0.47643 0.47935 Eigenvalues --- 0.48019 0.48976 0.50247 0.50531 0.51174 Eigenvalues --- 0.52904 0.53516 0.54272 0.55899 0.59121 Eigenvalues --- 0.63304 0.66923 1.26240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.64696266D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39663 0.60337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 -0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93744 -0.00000 -0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 -0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 -0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 -0.00000 0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 -0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 0.00000 2.04177 R31 2.77729 0.00000 -0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 -0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 -0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 -0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 -0.00000 0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 -0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.357269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962252 7.976458 6.689525 2 9 0 -2.018756 10.803917 2.789791 3 9 0 2.369898 9.382489 -0.061240 4 8 0 1.086278 8.435724 4.455818 5 7 0 1.114153 11.200279 5.100156 6 7 0 2.096289 10.928759 5.985909 7 7 0 2.723676 12.599143 4.592848 8 7 0 -0.483928 7.381198 6.490537 9 7 0 3.759247 4.203539 11.984447 10 6 0 3.034986 11.792276 5.640004 11 6 0 1.507076 12.193463 4.279036 12 6 0 -0.113063 10.439065 5.103833 13 6 0 -0.055377 9.197372 4.170505 14 6 0 -1.348501 8.336355 4.371878 15 6 0 -1.354749 7.108750 3.451424 16 6 0 -1.468039 7.891197 5.803584 17 6 0 -2.180923 7.281035 8.049386 18 6 0 -0.860355 7.035510 7.770728 19 6 0 2.978632 4.687945 11.271729 20 6 0 0.126796 6.442308 8.683741 21 6 0 -0.106239 6.378188 10.065412 22 6 0 0.822685 5.802354 10.916475 23 6 0 2.016649 5.281944 10.396582 24 6 0 2.264922 5.349399 9.019030 25 6 0 1.326717 5.924604 8.176034 26 6 0 0.058436 9.651185 2.719120 27 6 0 1.176154 9.303339 1.958988 28 6 0 1.283460 9.733288 0.644817 29 6 0 0.309815 10.510780 0.036320 30 6 0 -0.809801 10.865621 0.782225 31 6 0 -0.914502 10.434890 2.094897 32 1 0 3.977117 11.845156 6.168729 33 1 0 0.882161 12.584841 3.488356 34 1 0 0.932559 8.015379 5.323115 35 1 0 -2.212061 8.964407 4.134914 36 1 0 -2.731002 7.073121 8.955793 37 1 0 -1.014145 6.798717 10.485700 38 1 0 0.635786 5.759889 11.984134 39 1 0 3.189447 4.948576 8.617314 40 1 0 1.514688 5.971184 7.109268 41 1 0 1.956936 8.699802 2.404501 42 1 0 0.428939 10.828492 -0.993374 43 1 0 -1.603649 11.471434 0.359214 44 1 0 -0.937721 11.093533 4.815579 45 1 0 -0.268806 10.114818 6.134379 46 1 0 -0.466700 6.498852 3.631506 47 1 0 -2.242585 6.497895 3.634926 48 1 0 -1.359709 7.414539 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908425 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646608 4.245612 4.790392 0.000000 5 N 5.434722 3.912801 5.614379 2.838788 0.000000 6 N 5.899152 5.211943 6.247704 3.094596 1.350138 7 N 7.622011 5.381869 5.668558 4.475926 2.191973 8 N 2.556564 5.269367 7.421271 2.778066 4.367196 9 N 9.351452 12.707950 13.185233 9.040818 10.165843 10 C 7.185320 5.885650 6.225239 4.057857 2.081225 11 C 6.600642 4.071877 5.242521 3.785357 1.347234 12 C 4.086164 3.019864 5.827472 2.423163 1.444133 13 C 4.035593 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846703 15 C 3.717833 3.812207 5.601936 2.954366 5.055137 16 C 1.739205 4.227313 7.165882 2.938965 4.255884 17 C 1.715608 6.332483 9.534586 4.992158 5.908973 18 C 2.544082 6.352364 8.791050 4.091284 5.326908 19 C 8.191765 11.589749 12.281917 8.005216 9.163792 20 C 3.984060 7.639743 9.494780 4.771755 6.037818 21 C 4.701903 8.728084 10.849246 6.092872 7.028207 22 C 6.076149 9.956526 11.649955 6.981705 7.940536 23 C 6.766989 10.229367 11.238562 6.790036 7.993330 24 C 6.296934 9.322289 9.936203 5.633604 7.135449 25 C 4.981473 8.000719 8.994324 4.494835 6.110561 26 C 5.262450 2.376660 3.625666 2.355828 3.030439 27 C 6.423784 3.626213 2.347894 2.644805 3.670036 28 C 7.592826 4.080660 1.342357 4.030668 4.693695 29 C 7.835454 3.617979 2.350851 4.943756 5.173471 30 C 6.919285 2.344291 3.608545 4.795290 4.739001 31 C 5.598908 1.355888 4.067402 3.684256 3.705786 32 H 7.961966 6.960740 6.889150 4.786987 3.123184 33 H 6.801778 3.474910 5.006800 4.265305 2.137459 34 H 4.127729 4.785806 5.738136 0.975973 3.197855 35 H 2.839870 2.287033 6.227106 3.355820 4.122441 36 H 2.450605 7.241942 10.614106 6.056243 6.832613 37 H 4.426414 8.733722 11.373898 6.591741 7.273754 38 H 6.774359 10.817798 12.697299 8.002411 8.787254 39 H 7.122348 9.765778 9.780007 5.822505 7.467332 40 H 4.923444 7.382304 7.986524 3.646681 5.616083 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869116 4.506013 2.593669 5.987582 6.143196 43 H 7.357547 2.554524 4.508830 5.764843 5.471426 44 H 4.162518 2.314375 6.136071 3.360052 2.074263 45 H 3.483594 3.837115 6.773828 2.733711 2.039710 46 H 4.214568 4.653057 5.477044 2.615856 5.172953 47 H 3.469099 4.393880 6.577045 3.938321 5.960454 48 H 4.611251 3.474525 4.883865 3.352960 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415581 6.412246 0.000000 9 N 9.163868 11.233624 7.634467 0.000000 10 C 1.321539 1.358118 5.706468 9.917935 0.000000 11 C 2.204555 1.320292 5.657979 11.326275 2.085112 12 C 2.428804 3.601962 3.378023 10.060786 3.468266 13 C 3.305004 4.412885 2.977364 10.027333 4.294566 14 C 4.603502 5.899392 2.479622 10.055867 5.724203 15 C 5.738095 6.934033 3.173132 10.363671 6.781967 16 C 4.686625 6.418810 1.304024 8.895303 5.960068 17 C 5.988186 8.017794 2.306477 7.761527 7.304938 18 C 5.204297 7.341541 1.378436 6.864124 6.506957 19 C 8.225945 10.356617 6.488661 1.162745 9.065926 20 C 5.593339 7.834910 2.462649 5.394575 6.807647 21 C 6.496243 8.755436 3.732078 4.832575 7.665760 22 C 7.225827 9.476200 4.877387 3.510010 8.283392 23 C 7.165675 9.366142 5.090868 2.592473 8.126898 24 C 6.352756 8.506488 4.251782 3.512791 7.315837 25 C 5.516381 7.703259 2.870715 4.835625 6.616586 26 C 4.056716 4.393725 4.435153 11.367459 4.687823 27 C 4.439001 4.493815 5.194751 11.540804 4.816633 28 C 5.533272 5.086679 6.544343 12.856704 5.679716 29 C 6.226058 5.563267 7.216733 13.944089 6.361609 30 C 5.960509 5.478267 6.695687 13.811203 6.264113 31 C 4.944567 4.915292 5.369552 12.588760 5.478024 32 H 2.100172 2.150119 6.319130 9.605434 1.081645 33 H 3.233340 2.147391 6.160941 12.276295 3.145220 34 H 3.206453 4.975167 1.942034 8.178852 4.334232 35 H 5.083969 6.146748 3.322944 10.951600 6.147654 36 H 6.854845 8.906499 3.349886 7.715606 8.155458 37 H 6.854208 9.074247 4.072068 5.636174 8.050582 38 H 8.051645 10.284250 5.836267 3.489733 9.077105 39 H 6.624340 8.657046 4.892291 3.495330 7.464882 40 H 5.116419 7.191930 2.522981 5.650662 6.193154 41 H 4.220680 4.536696 4.938848 10.734992 4.603702 42 H 7.176385 6.293401 8.290120 14.946732 7.191806 43 H 6.756014 6.158013 7.454994 14.721718 7.036094 44 H 3.256077 3.965136 4.097907 10.996644 4.117077 45 H 2.505637 4.183675 2.765105 9.240764 3.738089 46 H 5.633488 6.950988 2.992138 9.638398 6.657042 47 H 6.632157 7.925062 3.468086 10.535680 7.739740 48 H 6.093886 6.953587 4.181059 11.328306 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893156 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969384 2.523619 1.504073 2.481474 17 C 7.207553 4.788056 4.820375 3.915442 4.674773 18 C 6.663417 4.388048 4.275891 3.671875 4.348124 19 C 10.363205 8.982032 8.942456 8.924288 9.262595 20 C 7.374441 5.370972 5.290828 4.935187 5.478710 21 C 8.360762 6.411554 6.534547 6.147679 6.770327 22 C 9.239603 7.494099 7.602976 7.346220 7.885104 23 C 9.244086 7.690563 7.641198 7.546570 7.933395 24 C 8.359610 6.847501 6.610512 6.601117 6.869903 25 C 7.383611 5.647278 5.354013 5.238792 5.560072 26 C 3.315882 2.517345 1.524932 2.537688 2.999556 27 C 3.720881 3.583575 2.533517 3.623670 3.667295 28 C 4.394316 4.725592 3.809221 4.771753 4.661050 29 C 4.718633 5.085633 4.353148 5.125935 5.099757 30 C 4.399861 4.398147 3.851319 4.424138 4.640654 31 C 3.705008 3.113844 2.564702 3.126796 3.619004 32 H 3.129434 4.454286 5.221558 6.625902 7.631912 33 H 1.081144 2.864366 3.580398 4.879150 5.915463 34 H 4.344716 2.648710 1.923964 2.492211 3.091437 35 H 4.927429 2.742119 2.169522 1.093772 2.155367 36 H 8.127193 5.746371 5.879659 4.951701 5.673924 37 H 8.601309 6.559617 6.823084 6.313077 7.049338 38 H 10.075642 8.354281 8.564274 8.277802 8.865032 39 H 8.610425 7.307297 6.953795 7.077694 7.211275 40 H 6.835716 5.160746 4.637857 4.613587 4.786183 41 H 3.990228 3.820514 2.723187 3.863752 3.820308 42 H 5.551922 6.133625 5.436981 6.177053 6.064178 43 H 5.055981 5.079276 4.700473 5.098558 5.353198 44 H 2.734000 1.091549 2.188624 2.822701 4.232413 45 H 3.304061 1.091520 2.178085 2.726735 4.173004 46 H 6.061656 4.221148 2.782394 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612761 5.701394 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723015 3.030479 2.503265 3.718676 1.402651 22 C 5.979326 4.407761 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271680 1.429730 2.802109 24 C 5.543900 4.943375 3.764118 2.453886 2.424551 25 C 4.160129 3.762909 2.486297 3.720413 1.401997 26 C 3.865437 6.248526 5.762350 10.310597 6.773350 27 C 4.875123 7.242419 6.562526 10.548836 7.383018 28 C 6.130002 8.534819 7.915337 11.885300 8.763145 29 C 6.579082 8.991344 8.559666 12.932997 9.558444 30 C 5.873204 8.218325 7.969410 12.749338 9.103674 31 C 4.531130 6.856134 6.616176 11.506438 7.774181 32 H 6.739202 7.892372 7.007156 8.846652 7.095141 33 H 5.737074 7.636481 7.222891 11.284372 8.080428 34 H 2.451355 4.203045 3.188337 7.116476 3.797053 35 H 2.118916 4.261197 4.332078 9.806403 5.702900 36 H 3.492957 1.080458 2.214749 6.607007 2.939208 37 H 4.829259 2.744016 2.729614 4.584263 2.162367 38 H 6.867878 5.072472 4.649563 2.673110 3.408425 39 H 6.186136 5.882498 4.633886 2.675498 3.408149 40 H 3.779937 4.032006 2.685358 4.595206 2.151085 41 H 4.892654 7.141394 6.285172 9.786040 6.919143 42 H 7.643616 10.058198 9.636311 13.951344 10.629039 43 H 6.517488 8.776756 8.669513 13.641701 9.878477 44 H 3.392984 5.151524 5.020602 9.902083 6.142456 45 H 2.547955 3.918389 3.536907 8.147955 4.488104 46 H 2.767531 4.802920 4.192390 8.574538 5.087290 47 H 2.691522 4.483812 4.393683 9.426441 5.577418 48 H 3.436165 5.707983 5.404844 10.243102 6.527681 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044105 9.088135 9.048109 7.941209 6.728584 27 C 8.712930 9.623846 9.384617 8.164756 7.077442 28 C 10.096314 11.007793 10.744717 9.503114 8.439619 29 C 10.855142 11.866343 11.729835 10.542835 9.397981 30 C 10.334874 11.445729 11.471797 10.379190 9.145861 31 C 8.979935 10.114270 10.201102 9.160490 7.895947 32 H 7.857842 8.307045 8.049468 7.297307 6.790201 33 H 9.097095 10.058957 10.116470 9.211515 8.156637 34 H 5.123365 6.016247 5.864041 4.747886 3.558911 35 H 6.803956 8.074517 8.405415 7.547598 6.172034 36 H 2.933183 4.252977 5.274882 5.285307 4.288613 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266567 9.062860 8.692449 7.421054 6.435021 42 H 11.932660 12.932966 12.767776 11.560256 10.437058 43 H 11.063167 12.226255 12.335522 11.288824 10.022826 44 H 7.105391 8.265382 8.581985 7.805190 6.567965 45 H 5.426035 6.531243 6.837130 6.119657 4.926656 46 H 6.445125 7.430908 7.308498 6.148854 4.919232 47 H 6.777127 7.930991 8.083292 7.115141 5.804330 48 H 7.833741 8.935997 8.936177 7.821956 6.540034 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662982 5.659342 6.498414 7.268845 7.272448 33 H 3.142704 3.632308 4.046988 4.067661 3.625135 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302292 8.318355 9.605452 10.031005 9.213104 37 H 8.343067 9.152888 10.523007 11.167893 10.523255 38 H 10.065585 10.646671 12.032767 12.861862 12.395201 39 H 8.167402 8.206742 9.491415 10.623740 10.601606 40 H 5.910708 6.143553 7.483048 8.490362 8.330080 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979118 4.917231 4.973657 4.041813 45 H 3.462085 4.492248 5.717550 6.138233 5.431568 46 H 3.323464 3.655329 4.737609 5.442784 5.225399 47 H 4.009568 4.729383 5.642828 5.963888 5.409973 48 H 2.667218 3.192922 3.930892 4.239362 3.851911 31 32 33 34 35 31 C 0.000000 32 H 6.520192 0.000000 33 H 3.129220 4.160563 0.000000 34 H 4.437011 4.965037 4.924314 0.000000 35 H 2.829779 7.123275 4.806224 3.493009 0.000000 36 H 7.853220 8.691313 8.563112 5.244605 5.204530 37 H 9.145341 8.307556 9.275669 5.649974 6.815988 38 H 11.047898 9.056153 10.900409 7.038784 8.943680 39 H 9.459597 7.360626 9.483793 5.034935 8.086724 40 H 7.139296 6.438301 7.566476 2.776319 5.629816 41 H 3.369205 5.305072 4.174136 3.167979 4.521602 42 H 3.390748 8.057226 4.834881 6.932913 6.062099 43 H 2.135870 8.064433 4.148549 6.558733 4.572883 44 H 2.799368 5.152823 2.701387 3.637385 2.573018 45 H 4.103265 4.585097 3.798312 2.551287 3.016214 46 H 4.249010 7.400539 6.235317 2.668206 3.062461 47 H 4.431188 8.584757 6.843715 3.903112 2.516864 48 H 3.068431 7.892881 5.739110 3.761155 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315925 0.000000 38 H 4.714943 2.459012 0.000000 39 H 6.299204 4.958233 4.302894 0.000000 40 H 4.759181 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817438 10.107319 7.361374 5.456717 42 H 11.093871 12.251152 13.933745 11.599963 9.509211 43 H 9.721999 11.168148 13.144413 11.563636 9.248784 44 H 6.043256 7.113477 9.072588 8.321490 6.124849 45 H 4.824387 5.521418 7.348696 6.694366 4.615296 46 H 5.814197 6.882557 8.457419 6.374092 4.037222 47 H 5.374111 6.966539 8.862221 7.532036 5.144471 48 H 6.704061 8.114121 9.926236 8.087113 5.700909 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973436 4.521665 0.000000 45 H 4.568170 7.197294 6.080686 1.773292 0.000000 46 H 3.496245 6.398239 6.060290 4.768121 4.402129 47 H 4.898808 6.878392 5.989542 4.921026 4.819253 48 H 3.556970 5.136670 4.548887 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2731770389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000020 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1458 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3049 2479. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000107 -0.000000856 -0.000000683 2 9 0.000000015 -0.000000051 -0.000000077 3 9 0.000000827 0.000001242 0.000000506 4 8 0.000000147 0.000000248 0.000000278 5 7 -0.000000450 0.000000071 0.000000665 6 7 -0.000000593 0.000000344 0.000000610 7 7 -0.000000502 0.000000539 0.000001169 8 7 0.000000056 -0.000000289 -0.000000394 9 7 -0.000000362 -0.000000279 -0.000000068 10 6 -0.000000733 0.000000570 0.000000917 11 6 -0.000000515 0.000000443 0.000000771 12 6 -0.000000306 0.000000003 0.000000242 13 6 0.000000133 0.000000037 0.000000014 14 6 0.000000201 -0.000000131 -0.000000292 15 6 0.000000664 -0.000000004 -0.000000520 16 6 0.000000139 -0.000000437 -0.000000399 17 6 -0.000000331 -0.000000893 -0.000000572 18 6 -0.000000164 -0.000000534 -0.000000585 19 6 -0.000000299 -0.000000362 -0.000000103 20 6 -0.000000182 -0.000000555 -0.000000260 21 6 -0.000000436 -0.000000785 -0.000000320 22 6 -0.000000435 -0.000000760 -0.000000349 23 6 -0.000000223 -0.000000434 -0.000000158 24 6 0.000000026 -0.000000165 -0.000000058 25 6 0.000000077 -0.000000234 -0.000000292 26 6 0.000000239 0.000000393 0.000000112 27 6 0.000000485 0.000000688 0.000000266 28 6 0.000000675 0.000000886 0.000000371 29 6 0.000000558 0.000000848 0.000000288 30 6 0.000000390 0.000000476 0.000000145 31 6 0.000000268 0.000000238 0.000000070 32 1 -0.000000829 0.000000613 0.000001146 33 1 -0.000000493 0.000000439 0.000000638 34 1 0.000000162 0.000000200 -0.000000114 35 1 0.000000146 -0.000000320 -0.000000407 36 1 -0.000000326 -0.000001147 -0.000000781 37 1 -0.000000572 -0.000001034 -0.000000530 38 1 -0.000000648 -0.000000935 -0.000000369 39 1 0.000000137 0.000000099 -0.000000035 40 1 0.000000194 0.000000009 -0.000000192 41 1 0.000000523 0.000000789 0.000000315 42 1 0.000000713 0.000001001 0.000000359 43 1 0.000000338 0.000000395 0.000000093 44 1 -0.000000409 -0.000000131 0.000000141 45 1 -0.000000441 -0.000000239 0.000000146 46 1 0.000000733 0.000000108 -0.000000452 47 1 0.000000734 -0.000000230 -0.000000771 48 1 0.000000778 0.000000123 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001242 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000030 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 69 DE= -5.68D-11 DEPred=-5.36D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00139 0.00239 0.00297 0.00338 0.00651 Eigenvalues --- 0.00809 0.00969 0.01400 0.01600 0.01653 Eigenvalues --- 0.01798 0.01887 0.02018 0.02065 0.02069 Eigenvalues --- 0.02129 0.02141 0.02168 0.02176 0.02188 Eigenvalues --- 0.02196 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02267 0.02288 0.02371 Eigenvalues --- 0.02410 0.02471 0.02545 0.03113 0.04459 Eigenvalues --- 0.04700 0.04804 0.05151 0.05395 0.05555 Eigenvalues --- 0.05615 0.05973 0.06487 0.06611 0.07315 Eigenvalues --- 0.07369 0.08296 0.08729 0.09654 0.12589 Eigenvalues --- 0.14863 0.15461 0.15860 0.15921 0.15976 Eigenvalues --- 0.15995 0.16001 0.16005 0.16007 0.16016 Eigenvalues --- 0.16097 0.16143 0.16177 0.16732 0.18615 Eigenvalues --- 0.19116 0.19928 0.21112 0.21910 0.22110 Eigenvalues --- 0.22198 0.22860 0.23023 0.23455 0.23686 Eigenvalues --- 0.23910 0.24615 0.24757 0.24887 0.24984 Eigenvalues --- 0.25061 0.25142 0.25289 0.25906 0.26840 Eigenvalues --- 0.27759 0.29208 0.29733 0.30514 0.31206 Eigenvalues --- 0.32163 0.33177 0.33894 0.34449 0.34530 Eigenvalues --- 0.34626 0.34720 0.34811 0.34980 0.35345 Eigenvalues --- 0.35417 0.35466 0.35471 0.35498 0.35518 Eigenvalues --- 0.35691 0.35906 0.36071 0.36195 0.36702 Eigenvalues --- 0.38365 0.39395 0.41366 0.41953 0.42427 Eigenvalues --- 0.42998 0.44462 0.45397 0.46089 0.46573 Eigenvalues --- 0.46762 0.46891 0.47055 0.47653 0.47926 Eigenvalues --- 0.48025 0.49303 0.50219 0.50735 0.52915 Eigenvalues --- 0.53097 0.53487 0.54326 0.55949 0.59214 Eigenvalues --- 0.63524 0.67886 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.22716961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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-0.00000 0.00000 -0.00000 0.00031 D116 3.14102 0.00000 -0.00000 0.00000 -0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D118 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00358 0.00000 -0.00000 0.00000 0.00000 -0.00358 D124 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.426871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962254 7.976453 6.689523 2 9 0 -2.018755 10.803920 2.789791 3 9 0 2.369894 9.382485 -0.061242 4 8 0 1.086276 8.435723 4.455818 5 7 0 1.114157 11.200277 5.100157 6 7 0 2.096288 10.928756 5.985914 7 7 0 2.723686 12.599134 4.592850 8 7 0 -0.483928 7.381201 6.490538 9 7 0 3.759251 4.203548 11.984447 10 6 0 3.034989 11.792270 5.640010 11 6 0 1.507085 12.193457 4.279036 12 6 0 -0.113062 10.439067 5.103833 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348503 8.336357 4.371879 15 6 0 -1.354753 7.108753 3.451424 16 6 0 -1.468040 7.891198 5.803584 17 6 0 -2.180925 7.281030 8.049385 18 6 0 -0.860356 7.035509 7.770728 19 6 0 2.978635 4.687952 11.271729 20 6 0 0.126796 6.442309 8.683741 21 6 0 -0.106244 6.378179 10.065410 22 6 0 0.822681 5.802347 10.916473 23 6 0 2.016651 5.281949 10.396582 24 6 0 2.264928 5.349414 9.019031 25 6 0 1.326723 5.924616 8.176035 26 6 0 0.058435 9.651185 2.719120 27 6 0 1.176152 9.303337 1.958986 28 6 0 1.283457 9.733285 0.644815 29 6 0 0.309812 10.510779 0.036319 30 6 0 -0.809803 10.865622 0.782224 31 6 0 -0.914503 10.434891 2.094897 32 1 0 3.977119 11.845148 6.168737 33 1 0 0.882174 12.584835 3.488351 34 1 0 0.932558 8.015380 5.323115 35 1 0 -2.212063 8.964410 4.134916 36 1 0 -2.731005 7.073113 8.955790 37 1 0 -1.014155 6.798698 10.485698 38 1 0 0.635778 5.759874 11.984132 39 1 0 3.189458 4.948600 8.617317 40 1 0 1.514697 5.971205 7.109270 41 1 0 1.956933 8.699800 2.404499 42 1 0 0.428936 10.828490 -0.993375 43 1 0 -1.603650 11.471436 0.359214 44 1 0 -0.937718 11.093536 4.815577 45 1 0 -0.268806 10.114819 6.134378 46 1 0 -0.466705 6.498854 3.631505 47 1 0 -2.242590 6.497899 3.634926 48 1 0 -1.359713 7.414542 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908428 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434726 3.912803 5.614381 2.838786 0.000000 6 N 5.899153 5.211945 6.247712 3.094597 1.350138 7 N 7.622016 5.381874 5.668560 4.475922 2.191973 8 N 2.556564 5.269366 7.421271 2.778065 4.367193 9 N 9.351453 12.707949 13.185231 9.040816 10.165835 10 C 7.185323 5.885654 6.225246 4.057857 2.081225 11 C 6.600649 4.071881 5.242519 3.785353 1.347234 12 C 4.086169 3.019863 5.827472 2.423163 1.444133 13 C 4.035595 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717829 3.812206 5.601935 2.954367 5.055136 16 C 1.739204 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332485 9.534586 4.992158 5.908977 18 C 2.544082 6.352364 8.791050 4.091284 5.326907 19 C 8.191765 11.589747 12.281915 8.005215 9.163785 20 C 3.984060 7.639743 9.494780 4.771754 6.037815 21 C 4.701902 8.728087 10.849249 6.092875 7.028211 22 C 6.076149 9.956528 11.649957 6.981707 7.940538 23 C 6.766989 10.229366 11.238561 6.790035 7.993324 24 C 6.296934 9.322285 9.936198 5.633599 7.135436 25 C 4.981473 8.000715 8.994320 4.494829 6.110549 26 C 5.262451 2.376660 3.625666 2.355828 3.030441 27 C 6.423784 3.626213 2.347894 2.644806 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835455 3.617979 2.350851 4.943756 5.173474 30 C 6.919286 2.344291 3.608545 4.795290 4.739003 31 C 5.598910 1.355888 4.067402 3.684256 3.705788 32 H 7.961967 6.960743 6.889160 4.786987 3.123184 33 H 6.801787 3.474915 5.006792 4.265299 2.137459 34 H 4.127729 4.785805 5.738137 0.975973 3.197852 35 H 2.839871 2.287033 6.227106 3.355820 4.122441 36 H 2.450605 7.241944 10.614105 6.056244 6.832617 37 H 4.426414 8.733728 11.373903 6.591746 7.273765 38 H 6.774359 10.817802 12.697303 8.002414 8.787260 39 H 7.122349 9.765772 9.780000 5.822497 7.467312 40 H 4.923445 7.382298 7.986516 3.646670 5.616063 41 H 6.563769 4.514629 2.591617 2.244033 3.772165 42 H 8.869116 4.506013 2.593669 5.987582 6.143198 43 H 7.357548 2.554524 4.508830 5.764843 5.471429 44 H 4.162527 2.314374 6.136070 3.360052 2.074263 45 H 3.483598 3.837113 6.773829 2.733712 2.039710 46 H 4.214564 4.653057 5.477043 2.615856 5.172953 47 H 3.469093 4.393879 6.577043 3.938322 5.960454 48 H 4.611248 3.474524 4.883864 3.352960 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415576 6.412241 0.000000 9 N 9.163857 11.233609 7.634467 0.000000 10 C 1.321539 1.358118 5.706462 9.917920 0.000000 11 C 2.204555 1.320292 5.657975 11.326264 2.085112 12 C 2.428804 3.601962 3.378022 10.060783 3.468266 13 C 3.305006 4.412885 2.977363 10.027331 4.294567 14 C 4.603502 5.899392 2.479623 10.055867 5.724203 15 C 5.738096 6.934033 3.173134 10.363674 6.781967 16 C 4.686623 6.418809 1.304024 8.895302 5.960066 17 C 5.988186 8.017797 2.306477 7.761527 7.304939 18 C 5.204294 7.341539 1.378436 6.864125 6.506954 19 C 8.225935 10.356603 6.488661 1.162745 9.065912 20 C 5.593333 7.834904 2.462649 5.394575 6.807640 21 C 6.496245 8.755439 3.732079 4.832575 7.665761 22 C 7.225826 9.476200 4.877388 3.510010 8.283390 23 C 7.165666 9.366131 5.090868 2.592473 8.126885 24 C 6.352739 8.506467 4.251782 3.512791 7.315816 25 C 5.516364 7.703240 2.870714 4.835625 6.616566 26 C 4.056720 4.393727 4.435153 11.367457 4.687827 27 C 4.439007 4.493816 5.194750 11.540802 4.816638 28 C 5.533279 5.086681 6.544343 12.856702 5.679723 29 C 6.226065 5.563272 7.216732 13.944087 6.361617 30 C 5.960514 5.478273 6.695687 13.811201 6.264119 31 C 4.944571 4.915296 5.369551 12.588758 5.478029 32 H 2.100172 2.150119 6.319124 9.605415 1.081645 33 H 3.233340 2.147391 6.160939 12.276285 3.145220 34 H 3.206451 4.975162 1.942033 8.178851 4.334229 35 H 5.083968 6.146750 3.322944 10.951600 6.147654 36 H 6.854845 8.906504 3.349887 7.715607 8.155460 37 H 6.854217 9.074259 4.072070 5.636174 8.050591 38 H 8.051649 10.284254 5.836268 3.489733 9.077108 39 H 6.624316 8.657017 4.892290 3.495330 7.464853 40 H 5.116394 7.191903 2.522979 5.650662 6.193126 41 H 4.220686 4.536695 4.938848 10.734991 4.603706 42 H 7.176391 6.293407 8.290120 14.946730 7.191814 43 H 6.756019 6.158020 7.454993 14.721716 7.036101 44 H 3.256076 3.965137 4.097908 10.996643 4.117077 45 H 2.505635 4.183675 2.765104 9.240762 3.738088 46 H 5.633490 6.950986 2.992140 9.638401 6.657042 47 H 6.632157 7.925061 3.468088 10.535685 7.739740 48 H 6.093888 6.953587 4.181061 11.328309 6.997161 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893155 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523620 1.504073 2.481474 17 C 7.207558 4.788061 4.820376 3.915442 4.674771 18 C 6.663416 4.388050 4.275892 3.671875 4.348124 19 C 10.363196 8.982029 8.942455 8.924288 9.262597 20 C 7.374438 5.370972 5.290828 4.935188 5.478711 21 C 8.360767 6.411560 6.534551 6.147680 6.770327 22 C 9.239604 7.494103 7.602978 7.346221 7.885105 23 C 9.244078 7.690561 7.641197 7.546570 7.933398 24 C 8.359594 6.847494 6.610508 6.601116 6.869907 25 C 7.383596 5.647271 5.354009 5.238791 5.560076 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720879 3.583575 2.533517 3.623670 3.667294 28 C 4.394316 4.725593 3.809221 4.771753 4.661048 29 C 4.718635 5.085633 4.353148 5.125934 5.099755 30 C 4.399864 4.398147 3.851319 4.424138 4.640653 31 C 3.705011 3.113844 2.564702 3.126795 3.619003 32 H 3.129434 4.454286 5.221559 6.625901 7.631913 33 H 1.081144 2.864366 3.580396 4.879150 5.915461 34 H 4.344711 2.648709 1.923963 2.492211 3.091438 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127199 5.746377 5.879661 4.951701 5.673922 37 H 8.601322 6.559628 6.823090 6.313079 7.049337 38 H 10.075648 8.354287 8.564278 8.277803 8.865032 39 H 8.610401 7.307286 6.953788 7.077693 7.211281 40 H 6.835694 5.160733 4.637848 4.613585 4.786188 41 H 3.990224 3.820514 2.723188 3.863752 3.820307 42 H 5.551924 6.133625 5.436981 6.177052 6.064176 43 H 5.055985 5.079276 4.700473 5.098558 5.353196 44 H 2.734002 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061654 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723016 3.030478 2.503265 3.718676 1.402651 22 C 5.979326 4.407760 3.774787 2.452798 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543900 4.943376 3.764118 2.453886 2.424552 25 C 4.160128 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310595 6.773349 27 C 4.875123 7.242420 6.562526 10.548834 7.383018 28 C 6.130001 8.534819 7.915337 11.885298 8.763145 29 C 6.579081 8.991344 8.559666 12.932996 9.558444 30 C 5.873204 8.218327 7.969410 12.749336 9.103674 31 C 4.531130 6.856135 6.616176 11.506437 7.774180 32 H 6.739200 7.892370 7.007151 8.846635 7.095132 33 H 5.737075 7.636488 7.222892 11.284364 8.080426 34 H 2.451355 4.203045 3.188337 7.116475 3.797053 35 H 2.118916 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607008 2.939209 37 H 4.829260 2.744015 2.729615 4.584263 2.162367 38 H 6.867879 5.072471 4.649563 2.673110 3.408425 39 H 6.186135 5.882499 4.633886 2.675498 3.408149 40 H 3.779936 4.032007 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786039 6.919143 42 H 7.643616 10.058199 9.636311 13.951343 10.629038 43 H 6.517488 8.776757 8.669513 13.641700 9.878477 44 H 3.392988 5.151531 5.020606 9.902082 6.142458 45 H 2.547955 3.918394 3.536909 8.147953 4.488105 46 H 2.767531 4.802917 4.192389 8.574542 5.087291 47 H 2.691522 4.483809 4.393683 9.426445 5.577420 48 H 3.436165 5.707981 5.404845 10.243104 6.527682 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044108 9.088137 9.048108 7.941204 6.728580 27 C 8.712933 9.623848 9.384616 8.164752 7.077437 28 C 10.096317 11.007795 10.744716 9.503110 8.439615 29 C 10.855144 11.866345 11.729834 10.542831 9.397977 30 C 10.334877 11.445731 11.471796 10.379186 9.145858 31 C 8.979938 10.114272 10.201101 9.160486 7.895943 32 H 7.857841 8.307041 8.049453 7.297282 6.790180 33 H 9.097101 10.058960 10.116463 9.211500 8.156624 34 H 5.123368 6.016249 5.864040 4.747882 3.558906 35 H 6.803957 8.074518 8.405415 7.547597 6.172033 36 H 2.933182 4.252976 5.274883 5.285308 4.288615 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266570 9.062862 8.692448 7.421049 6.435016 42 H 11.932662 12.932968 12.767775 11.560252 10.437054 43 H 11.063170 12.226257 12.335521 11.288821 10.022823 44 H 7.105399 8.265387 8.581984 7.805185 6.567960 45 H 5.426041 6.531248 6.837129 6.119651 4.926650 46 H 6.445125 7.430909 7.308501 6.148859 4.919236 47 H 6.777126 7.930991 8.083295 7.115148 5.804336 48 H 7.833741 8.935998 8.936179 7.821960 6.540037 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662987 5.659349 6.498423 7.268854 7.272456 33 H 3.142700 3.632301 4.046981 4.067657 3.625135 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302293 8.318355 9.605453 10.031006 9.213106 37 H 8.343073 9.152894 10.523012 11.167898 10.523261 38 H 10.065589 10.646674 12.032771 12.861866 12.395204 39 H 8.167395 8.206735 9.491408 10.623734 10.601599 40 H 5.910700 6.143544 7.483041 8.490355 8.330073 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492249 5.717551 6.138233 5.431568 46 H 3.323463 3.655328 4.737607 5.442783 5.225397 47 H 4.009567 4.729382 5.642827 5.963886 5.409971 48 H 2.667217 3.192920 3.930890 4.239360 3.851909 31 32 33 34 35 31 C 0.000000 32 H 6.520197 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965033 4.924308 0.000000 35 H 2.829780 7.123275 4.806227 3.493009 0.000000 36 H 7.853222 8.691312 8.563120 5.244605 5.204530 37 H 9.145347 8.307564 9.275683 5.649979 6.815990 38 H 11.047901 9.056154 10.900417 7.038788 8.943681 39 H 9.459590 7.360593 9.483771 5.034928 8.086722 40 H 7.139289 6.438271 7.566455 2.776308 5.629814 41 H 3.369205 5.305078 4.174127 3.167979 4.521602 42 H 3.390748 8.057236 4.834878 6.932913 6.062099 43 H 2.135870 8.064441 4.148551 6.558733 4.572884 44 H 2.799367 5.152823 2.701390 3.637385 2.573020 45 H 4.103264 4.585095 3.798314 2.551288 3.016212 46 H 4.249009 7.400539 6.235313 2.668208 3.062461 47 H 4.431186 8.584757 6.843714 3.903113 2.516863 48 H 3.068429 7.892883 5.739107 3.761156 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315921 0.000000 38 H 4.714941 2.459012 0.000000 39 H 6.299207 4.958233 4.302894 0.000000 40 H 4.759183 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817444 10.107323 7.361366 5.456709 42 H 11.093871 12.251158 13.933749 11.599957 9.509204 43 H 9.722000 11.168153 13.144416 11.563629 9.248777 44 H 6.043264 7.113490 9.072597 8.321481 6.124838 45 H 4.824393 5.521430 7.348704 6.694356 4.615284 46 H 5.814194 6.882556 8.457419 6.374099 4.037229 47 H 5.374106 6.966535 8.862219 7.532045 5.144481 48 H 6.704059 8.114120 9.926236 8.087117 5.700914 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973435 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398237 6.060289 4.768122 4.402130 47 H 4.898807 6.878390 5.989541 4.921027 4.819253 48 H 3.556970 5.136668 4.548885 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732210462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000003 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3140 1503. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000000841 -0.000000683 2 9 0.000000026 -0.000000063 -0.000000090 3 9 0.000000843 0.000001240 0.000000493 4 8 0.000000222 0.000000311 0.000000088 5 7 -0.000000495 0.000000277 0.000000487 6 7 -0.000000556 0.000000227 0.000000723 7 7 -0.000000693 0.000000611 0.000001047 8 7 0.000000014 -0.000000332 -0.000000307 9 7 -0.000000318 -0.000000320 -0.000000025 10 6 -0.000000641 0.000000523 0.000000979 11 6 -0.000000548 0.000000380 0.000000771 12 6 -0.000000298 -0.000000095 0.000000180 13 6 0.000000050 0.000000230 0.000000043 14 6 0.000000245 -0.000000183 -0.000000341 15 6 0.000000645 -0.000000043 -0.000000514 16 6 0.000000086 -0.000000395 -0.000000449 17 6 -0.000000198 -0.000000876 -0.000000678 18 6 -0.000000111 -0.000000612 -0.000000388 19 6 -0.000000235 -0.000000390 -0.000000052 20 6 -0.000000174 -0.000000529 -0.000000335 21 6 -0.000000420 -0.000000764 -0.000000483 22 6 -0.000000456 -0.000000725 -0.000000314 23 6 -0.000000305 -0.000000392 -0.000000182 24 6 -0.000000043 -0.000000138 -0.000000214 25 6 0.000000002 -0.000000223 -0.000000200 26 6 0.000000303 0.000000334 0.000000137 27 6 0.000000482 0.000000700 0.000000265 28 6 0.000000588 0.000000944 0.000000367 29 6 0.000000612 0.000000805 0.000000297 30 6 0.000000400 0.000000478 0.000000137 31 6 0.000000224 0.000000281 0.000000062 32 1 -0.000000774 0.000000613 0.000001174 33 1 -0.000000425 0.000000399 0.000000745 34 1 0.000000122 0.000000114 0.000000065 35 1 0.000000150 -0.000000307 -0.000000398 36 1 -0.000000324 -0.000001150 -0.000000773 37 1 -0.000000569 -0.000001018 -0.000000505 38 1 -0.000000629 -0.000000930 -0.000000349 39 1 0.000000150 0.000000072 -0.000000015 40 1 0.000000199 -0.000000018 -0.000000168 41 1 0.000000527 0.000000784 0.000000325 42 1 0.000000716 0.000000994 0.000000377 43 1 0.000000338 0.000000388 0.000000102 44 1 -0.000000384 -0.000000165 0.000000160 45 1 -0.000000444 -0.000000207 0.000000146 46 1 0.000000733 0.000000119 -0.000000457 47 1 0.000000733 -0.000000235 -0.000000776 48 1 0.000000778 0.000000127 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001240 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000017 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 70 DE= -1.36D-12 DEPred=-3.43D-12 R= 3.98D-01 Trust test= 3.98D-01 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00172 0.00250 0.00294 0.00338 0.00622 Eigenvalues --- 0.00802 0.00969 0.01418 0.01579 0.01632 Eigenvalues --- 0.01798 0.01886 0.02017 0.02066 0.02069 Eigenvalues --- 0.02129 0.02141 0.02168 0.02176 0.02188 Eigenvalues --- 0.02195 0.02203 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02267 0.02290 0.02361 Eigenvalues --- 0.02409 0.02476 0.02546 0.03107 0.04444 Eigenvalues --- 0.04685 0.04815 0.05125 0.05383 0.05554 Eigenvalues --- 0.05608 0.05949 0.06456 0.06582 0.07272 Eigenvalues --- 0.07319 0.08294 0.08726 0.09651 0.12560 Eigenvalues --- 0.14837 0.15375 0.15822 0.15923 0.15979 Eigenvalues --- 0.15992 0.16000 0.16005 0.16007 0.16016 Eigenvalues --- 0.16097 0.16140 0.16158 0.16739 0.18584 Eigenvalues --- 0.19130 0.19699 0.21105 0.21838 0.22134 Eigenvalues --- 0.22158 0.22876 0.23089 0.23434 0.23687 Eigenvalues --- 0.23912 0.24519 0.24675 0.24843 0.24911 Eigenvalues --- 0.25058 0.25116 0.25226 0.25894 0.26771 Eigenvalues --- 0.27740 0.29234 0.29665 0.30390 0.31129 Eigenvalues --- 0.32103 0.33175 0.34059 0.34447 0.34534 Eigenvalues --- 0.34629 0.34713 0.34817 0.34994 0.35344 Eigenvalues --- 0.35417 0.35462 0.35468 0.35498 0.35520 Eigenvalues --- 0.35688 0.35903 0.36068 0.36253 0.36646 Eigenvalues --- 0.38357 0.39407 0.41353 0.42035 0.42409 Eigenvalues --- 0.42924 0.44471 0.45396 0.45948 0.46436 Eigenvalues --- 0.46627 0.46894 0.47131 0.47661 0.47938 Eigenvalues --- 0.48021 0.49176 0.50299 0.50480 0.51576 Eigenvalues --- 0.52907 0.53509 0.54306 0.55896 0.59135 Eigenvalues --- 0.63384 0.67345 1.26303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.24029482D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71573803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 -0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 -0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 -0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A50 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 0.00000 0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 -0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A57 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 0.00000 0.00000 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2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A79 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A80 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08047 A81 2.08406 0.00000 0.00000 0.00000 0.00000 2.08406 A82 2.05160 -0.00000 0.00000 -0.00000 -0.00000 2.05160 A83 2.14752 -0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14355 0.00000 0.00000 0.00000 0.00000 3.14355 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D2 3.11722 0.00000 0.00000 0.00000 0.00000 3.11722 D3 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D4 -3.10998 -0.00000 0.00000 0.00000 0.00000 -3.10997 D5 1.23881 -0.00000 0.00000 0.00000 0.00000 1.23881 D6 -0.86813 0.00000 0.00000 0.00000 0.00000 -0.86812 D7 -2.96494 0.00000 0.00000 0.00000 0.00000 -2.96494 D8 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D9 3.11199 -0.00000 0.00000 -0.00000 -0.00000 3.11199 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13732 0.00000 0.00000 0.00000 0.00000 -3.13732 D12 -3.10966 -0.00000 0.00000 0.00000 0.00000 -3.10966 D13 0.04041 0.00000 0.00000 0.00000 0.00000 0.04041 D14 -1.58115 0.00000 0.00000 0.00001 0.00001 -1.58114 D15 2.55532 0.00000 0.00000 0.00001 0.00001 2.55533 D16 0.51489 0.00000 0.00000 0.00001 0.00001 0.51489 D17 1.52086 0.00000 0.00000 0.00001 0.00001 1.52086 D18 -0.62586 0.00000 0.00000 0.00001 0.00001 -0.62585 D19 -2.66629 0.00000 0.00000 0.00001 0.00001 -2.66628 D20 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D21 3.13352 -0.00000 0.00000 0.00000 0.00000 3.13352 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13579 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D25 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D26 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D27 -3.12409 -0.00000 0.00000 -0.00000 -0.00000 -3.12410 D28 0.01320 0.00000 0.00000 0.00000 0.00000 0.01320 D29 3.13934 0.00000 0.00000 -0.00000 -0.00000 3.13934 D30 0.90066 0.00000 0.00000 0.00000 0.00000 0.90067 D31 3.01796 0.00000 0.00000 0.00000 0.00000 3.01797 D32 -1.15158 0.00000 0.00000 0.00000 0.00000 -1.15157 D33 3.03363 0.00000 0.00000 0.00000 0.00000 3.03364 D34 -1.13225 -0.00000 0.00000 0.00000 0.00000 -1.13225 D35 0.98140 0.00000 0.00000 0.00000 0.00000 0.98140 D36 -1.16205 0.00000 0.00000 0.00000 0.00000 -1.16204 D37 0.95526 -0.00000 0.00000 0.00000 0.00000 0.95526 D38 3.06890 0.00000 0.00000 0.00000 0.00000 3.06890 D39 -1.04697 0.00000 0.00000 0.00000 0.00000 -1.04697 D40 1.08286 0.00000 0.00000 0.00000 0.00000 1.08287 D41 -3.13668 -0.00000 0.00000 0.00000 0.00000 -3.13668 D42 3.12242 0.00000 0.00000 0.00000 0.00000 3.12242 D43 -1.03093 0.00000 0.00000 0.00000 0.00000 -1.03093 D44 1.03271 0.00000 0.00000 0.00000 0.00000 1.03271 D45 1.01589 -0.00000 0.00000 0.00000 0.00000 1.01590 D46 -3.13746 0.00000 0.00000 0.00000 0.00000 -3.13745 D47 -1.07382 -0.00000 0.00000 0.00000 0.00000 -1.07381 D48 -0.01765 -0.00000 0.00000 -0.00000 -0.00000 -0.01765 D49 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D50 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 D51 -1.05963 -0.00000 0.00000 -0.00000 -0.00000 -1.05963 D52 -2.11445 -0.00000 0.00000 0.00000 0.00000 -2.11445 D53 1.04353 -0.00000 0.00000 0.00000 0.00000 1.04353 D54 1.00394 -0.00000 0.00000 0.00000 0.00000 1.00394 D55 3.10009 -0.00000 0.00000 0.00000 0.00000 3.10010 D56 -1.09069 -0.00000 0.00000 0.00000 0.00000 -1.09069 D57 -1.13614 0.00000 0.00000 0.00000 0.00000 -1.13614 D58 0.96001 0.00000 0.00000 0.00000 0.00000 0.96001 D59 3.05241 0.00000 0.00000 0.00000 0.00000 3.05241 D60 3.08242 -0.00000 0.00000 0.00000 0.00000 3.08242 D61 -1.10462 -0.00000 0.00000 0.00000 0.00000 -1.10462 D62 0.98778 0.00000 0.00000 0.00000 0.00000 0.98779 D63 2.35784 -0.00000 0.00000 -0.00001 -0.00001 2.35783 D64 -0.81093 -0.00000 0.00000 -0.00001 -0.00001 -0.81094 D65 -1.77550 -0.00000 0.00000 -0.00001 -0.00001 -1.77552 D66 1.33892 -0.00000 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0.00000 0.00000 0.00000 -3.14066 D85 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13962 0.00000 0.00000 -0.00000 -0.00000 3.13962 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D96 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13423 D99 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D100 0.00437 0.00000 0.00000 -0.00000 -0.00000 0.00437 D101 -3.12671 0.00000 0.00000 -0.00000 -0.00000 -3.12671 D102 0.01139 0.00000 0.00000 -0.00000 -0.00000 0.01139 D103 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D105 -0.01281 -0.00000 0.00000 0.00000 0.00000 -0.01281 D106 3.12641 -0.00000 0.00000 0.00000 0.00000 3.12641 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 0.00000 0.00000 -0.00000 -0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000023 0.000004 NO Predicted change in Energy=-4.229184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962248 7.976463 6.689525 2 9 0 -2.018757 10.803913 2.789789 3 9 0 2.369903 9.382496 -0.061236 4 8 0 1.086281 8.435728 4.455820 5 7 0 1.114147 11.200285 5.100157 6 7 0 2.096284 10.928766 5.985908 7 7 0 2.723663 12.599156 4.592850 8 7 0 -0.483926 7.381194 6.490535 9 7 0 3.759241 4.203525 11.984445 10 6 0 3.034978 11.792288 5.640005 11 6 0 1.507064 12.193471 4.279039 12 6 0 -0.113066 10.439066 5.103834 13 6 0 -0.055376 9.197374 4.170506 14 6 0 -1.348498 8.336351 4.371877 15 6 0 -1.354738 7.108746 3.451424 16 6 0 -1.468036 7.891195 5.803582 17 6 0 -2.180919 7.281040 8.049387 18 6 0 -0.860353 7.035510 7.770728 19 6 0 2.978627 4.687934 11.271728 20 6 0 0.126797 6.442306 8.683740 21 6 0 -0.106226 6.378212 10.065414 22 6 0 0.822696 5.802375 10.916477 23 6 0 2.016646 5.281936 10.396580 24 6 0 2.264907 5.349366 9.019025 25 6 0 1.326704 5.924574 8.176029 26 6 0 0.058438 9.651186 2.719121 27 6 0 1.176158 9.303343 1.958990 28 6 0 1.283463 9.733292 0.644819 29 6 0 0.309816 10.510781 0.036320 30 6 0 -0.809801 10.865619 0.782224 31 6 0 -0.914502 10.434889 2.094896 32 1 0 3.977109 11.845171 6.168728 33 1 0 0.882147 12.584849 3.488360 34 1 0 0.932562 8.015381 5.323116 35 1 0 -2.212060 8.964400 4.134910 36 1 0 -2.730997 7.073128 8.955795 37 1 0 -1.014121 6.798765 10.485704 38 1 0 0.635807 5.759931 11.984139 39 1 0 3.189422 4.948521 8.617307 40 1 0 1.514665 5.971136 7.109260 41 1 0 1.956941 8.699809 2.404504 42 1 0 0.428941 10.828493 -0.993374 43 1 0 -1.603651 11.471430 0.359213 44 1 0 -0.937727 11.093530 4.815580 45 1 0 -0.268808 10.114817 6.134380 46 1 0 -0.466688 6.498850 3.631510 47 1 0 -2.242574 6.497889 3.634923 48 1 0 -1.359694 7.414533 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908420 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646606 4.245612 4.790392 0.000000 5 N 5.434714 3.912799 5.614380 2.838788 0.000000 6 N 5.899146 5.211941 6.247702 3.094594 1.350138 7 N 7.622003 5.381866 5.668560 4.475928 2.191973 8 N 2.556565 5.269367 7.421271 2.778067 4.367201 9 N 9.351452 12.707953 13.185235 9.040821 10.165854 10 C 7.185314 5.885648 6.225237 4.057858 2.081225 11 C 6.600633 4.071874 5.242525 3.785359 1.347234 12 C 4.086155 3.019864 5.827472 2.423163 1.444133 13 C 4.035590 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006844 5.879916 2.438251 3.846703 15 C 3.717838 3.812210 5.601935 2.954364 5.055136 16 C 1.739205 4.227312 7.165882 2.938965 4.255884 17 C 1.715609 6.332480 9.534585 4.992156 5.908967 18 C 2.544082 6.352362 8.791050 4.091284 5.326907 19 C 8.191764 11.589751 12.281919 8.005219 9.163803 20 C 3.984060 7.639743 9.494781 4.771755 6.037821 21 C 4.701903 8.728076 10.849239 6.092864 7.028191 22 C 6.076149 9.956520 11.649949 6.981698 7.940526 23 C 6.766988 10.229369 11.238564 6.790038 7.993338 24 C 6.296932 9.322298 9.936212 5.633616 7.135476 25 C 4.981471 8.000728 8.994334 4.494848 6.110589 26 C 5.262447 2.376660 3.625666 2.355828 3.030439 27 C 6.423782 3.626213 2.347894 2.644806 3.670036 28 C 7.592824 4.080660 1.342358 4.030668 4.693695 29 C 7.835452 3.617979 2.350851 4.943756 5.173471 30 C 6.919281 2.344291 3.608545 4.795290 4.739000 31 C 5.598905 1.355888 4.067402 3.684255 3.705784 32 H 7.961961 6.960737 6.889146 4.786987 3.123184 33 H 6.801769 3.474907 5.006807 4.265308 2.137459 34 H 4.127728 4.785806 5.738136 0.975973 3.197858 35 H 2.839870 2.287034 6.227104 3.355820 4.122442 36 H 2.450606 7.241939 10.614105 6.056242 6.832606 37 H 4.426415 8.733705 11.373884 6.591724 7.273721 38 H 6.774360 10.817788 12.697289 8.002400 8.787234 39 H 7.122347 9.765793 9.780024 5.822524 7.467373 40 H 4.923441 7.382320 7.986541 3.646707 5.616130 41 H 6.563768 4.514629 2.591616 2.244033 3.772164 42 H 8.869113 4.506013 2.593669 5.987582 6.143196 43 H 7.357543 2.554524 4.508830 5.764843 5.471425 44 H 4.162507 2.314375 6.136073 3.360052 2.074263 45 H 3.483585 3.837116 6.773828 2.733710 2.039711 46 H 4.214571 4.653061 5.477047 2.615855 5.172954 47 H 3.469107 4.393881 6.577043 3.938321 5.960454 48 H 4.611257 3.474530 4.883862 3.352956 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415586 6.412251 0.000000 9 N 9.163882 11.233642 7.634467 0.000000 10 C 1.321539 1.358118 5.706473 9.917953 0.000000 11 C 2.204555 1.320292 5.657983 11.326289 2.085112 12 C 2.428804 3.601962 3.378025 10.060791 3.468266 13 C 3.305003 4.412886 2.977365 10.027336 4.294566 14 C 4.603503 5.899392 2.479622 10.055866 5.724204 15 C 5.738094 6.934034 3.173128 10.363664 6.781966 16 C 4.686626 6.418810 1.304024 8.895302 5.960069 17 C 5.988182 8.017789 2.306477 7.761526 7.304934 18 C 5.204299 7.341542 1.378436 6.864124 6.506959 19 C 8.225959 10.356633 6.488661 1.162745 9.065943 20 C 5.593344 7.834915 2.462649 5.394575 6.807654 21 C 6.496227 8.755420 3.732075 4.832575 7.665744 22 C 7.225817 9.476190 4.877386 3.510010 8.283382 23 C 7.165686 9.366156 5.090868 2.592474 8.126912 24 C 6.352790 8.506523 4.251784 3.512791 7.315876 25 C 5.516414 7.703293 2.870717 4.835625 6.616623 26 C 4.056714 4.393724 4.435154 11.367461 4.687821 27 C 4.438998 4.493816 5.194751 11.540806 4.816631 28 C 5.533269 5.086679 6.544343 12.856707 5.679714 29 C 6.226056 5.563266 7.216733 13.944091 6.361607 30 C 5.960507 5.478266 6.695687 13.811205 6.264110 31 C 4.944565 4.915290 5.369552 12.588762 5.478021 32 H 2.100172 2.150119 6.319136 9.605455 1.081645 33 H 3.233340 2.147390 6.160945 12.276307 3.145220 34 H 3.206456 4.975171 1.942035 8.178854 4.334236 35 H 5.083971 6.146749 3.322944 10.951601 6.147655 36 H 6.854839 8.906492 3.349886 7.715603 8.155453 37 H 6.854173 9.074210 4.072064 5.636176 8.050545 38 H 8.051623 10.284226 5.836264 3.489734 9.077081 39 H 6.624390 8.657102 4.892294 3.495329 7.464941 40 H 5.116474 7.191986 2.522985 5.650663 6.193213 41 H 4.220678 4.536698 4.938849 10.734995 4.603700 42 H 7.176382 6.293401 8.290120 14.946734 7.191804 43 H 6.756012 6.158011 7.454993 14.721721 7.036092 44 H 3.256078 3.965135 4.097908 10.996649 4.117077 45 H 2.505637 4.183675 2.765107 9.240769 3.738090 46 H 5.633487 6.950990 2.992132 9.638387 6.657042 47 H 6.632156 7.925062 3.468082 10.535673 7.739740 48 H 6.093883 6.953586 4.181055 11.328298 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969383 2.523619 1.504073 2.481474 17 C 7.207547 4.788050 4.820372 3.915443 4.674775 18 C 6.663416 4.388046 4.275890 3.671874 4.348122 19 C 10.363218 8.982037 8.942459 8.924287 9.262588 20 C 7.374444 5.370973 5.290829 4.935187 5.478706 21 C 8.360746 6.411540 6.534539 6.147675 6.770327 22 C 9.239592 7.494089 7.602970 7.346218 7.885103 23 C 9.244096 7.690567 7.641200 7.546569 7.933389 24 C 8.359639 6.847519 6.610523 6.601118 6.869893 25 C 7.383640 5.647297 5.354025 5.238793 5.560062 26 C 3.315883 2.517345 1.524932 2.537688 2.999557 27 C 3.720883 3.583575 2.533517 3.623670 3.667295 28 C 4.394319 4.725593 3.809221 4.771752 4.661049 29 C 4.718635 5.085634 4.353148 5.125934 5.099757 30 C 4.399861 4.398148 3.851319 4.424138 4.640656 31 C 3.705007 3.113844 2.564702 3.126796 3.619006 32 H 3.129434 4.454286 5.221557 6.625902 7.631911 33 H 1.081144 2.864366 3.580400 4.879151 5.915465 34 H 4.344720 2.648711 1.923964 2.492210 3.091433 35 H 4.927429 2.742121 2.169523 1.093772 2.155367 36 H 8.127185 5.746364 5.879657 4.951701 5.673928 37 H 8.601274 6.559589 6.823067 6.313071 7.049341 38 H 10.075619 8.354263 8.564264 8.277799 8.865032 39 H 8.610471 7.307325 6.953812 7.077697 7.211263 40 H 6.835764 5.160779 4.637879 4.613590 4.786168 41 H 3.990231 3.820514 2.723188 3.863752 3.820307 42 H 5.551924 6.133626 5.436981 6.177052 6.064178 43 H 5.055980 5.079277 4.700472 5.098558 5.353199 44 H 2.733999 1.091549 2.188624 2.822701 4.232414 45 H 3.304060 1.091520 2.178085 2.726736 4.173004 46 H 6.061659 4.221148 2.782395 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723013 3.030481 2.503265 3.718677 1.402651 22 C 5.979324 4.407761 3.774787 2.452799 2.424645 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943373 3.764117 2.453886 2.424551 25 C 4.160130 3.762906 2.486296 3.720413 1.401997 26 C 3.865436 6.248524 5.762349 10.310599 6.773350 27 C 4.875122 7.242418 6.562525 10.548838 7.383018 28 C 6.130001 8.534818 7.915336 11.885302 8.763146 29 C 6.579081 8.991342 8.559665 12.932999 9.558444 30 C 5.873203 8.218323 7.969408 12.749340 9.103674 31 C 4.531129 6.856131 6.616174 11.506441 7.774181 32 H 6.739204 7.892369 7.007159 8.846672 7.095149 33 H 5.737073 7.636474 7.222890 11.284383 8.080431 34 H 2.451356 4.203044 3.188337 7.116479 3.797054 35 H 2.118917 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080457 2.214748 6.607004 2.939207 37 H 4.829255 2.744020 2.729613 4.584264 2.162366 38 H 6.867876 5.072474 4.649563 2.673110 3.408425 39 H 6.186138 5.882495 4.633886 2.675498 3.408149 40 H 3.779938 4.032001 2.685357 4.595207 2.151085 41 H 4.892654 7.141393 6.285172 9.786043 6.919144 42 H 7.643615 10.058196 9.636310 13.951347 10.629039 43 H 6.517487 8.776753 8.669511 13.641703 9.878476 44 H 3.392982 5.151516 5.020598 9.902087 6.142456 45 H 2.547954 3.918382 3.536904 8.147959 4.488104 46 H 2.767530 4.802921 4.192386 8.574528 5.087283 47 H 2.691523 4.483818 4.393683 9.426434 5.577416 48 H 3.436165 5.707985 5.404842 10.243094 6.527677 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044097 9.088129 9.048111 7.941218 6.728595 27 C 8.712922 9.623840 9.384619 8.164766 7.077452 28 C 10.096307 11.007787 10.744718 9.503124 8.439629 29 C 10.855134 11.866337 11.729837 10.542844 9.397990 30 C 10.334866 11.445723 11.471799 10.379199 9.145870 31 C 8.979927 10.114264 10.201103 9.160499 7.895956 32 H 7.857826 8.307035 8.049485 7.297350 6.790241 33 H 9.097080 10.058947 10.116478 9.211541 8.156662 34 H 5.123358 6.016241 5.864043 4.747897 3.558924 35 H 6.803953 8.074516 8.405416 7.547601 6.172037 36 H 2.933186 4.252978 5.274879 5.285301 4.288607 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266560 9.062854 8.692451 7.421065 6.435032 42 H 11.932652 12.932960 12.767778 11.560265 10.437066 43 H 11.063159 12.226249 12.335523 11.288833 10.022835 44 H 7.105376 8.265371 8.581988 7.805206 6.567981 45 H 5.426019 6.531232 6.837134 6.119674 4.926676 46 H 6.445122 7.430904 7.308489 6.148841 4.919218 47 H 6.777132 7.930993 8.083286 7.115128 5.804316 48 H 7.833739 8.935994 8.936170 7.821946 6.540025 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662980 5.659339 6.498410 7.268842 7.272445 33 H 3.142706 3.632313 4.046994 4.067665 3.625136 34 H 3.196989 3.610475 4.996079 5.879204 5.637321 35 H 2.762480 4.040981 4.999061 5.054660 4.101398 36 H 7.302290 8.318353 9.605451 10.031004 9.213102 37 H 8.343051 9.152873 10.522992 11.167878 10.523240 38 H 10.065574 10.646660 12.032757 12.861852 12.395190 39 H 8.167418 8.206760 9.491432 10.623757 10.601621 40 H 5.910727 6.143572 7.483066 8.490378 8.330096 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979119 4.917233 4.973659 4.041815 45 H 3.462085 4.492249 5.717550 6.138234 5.431569 46 H 3.323467 3.655332 4.737612 5.442788 5.225403 47 H 4.009568 4.729382 5.642827 5.963886 5.409972 48 H 2.667218 3.192919 3.930889 4.239361 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520189 0.000000 33 H 3.129220 4.160563 0.000000 34 H 4.437011 4.965040 4.924318 0.000000 35 H 2.829779 7.123277 4.806224 3.493010 0.000000 36 H 7.853217 8.691308 8.563103 5.244603 5.204531 37 H 9.145325 8.307519 9.275636 5.649960 6.815983 38 H 11.047887 9.056128 10.900388 7.038775 8.943678 39 H 9.459613 7.360692 9.483835 5.034952 8.086728 40 H 7.139313 6.438364 7.566519 2.776346 5.629820 41 H 3.369205 5.305069 4.174142 3.167979 4.521601 42 H 3.390749 8.057223 4.834886 6.932912 6.062097 43 H 2.135870 8.064430 4.148549 6.558733 4.572882 44 H 2.799369 5.152823 2.701386 3.637386 2.573020 45 H 4.103266 4.585097 3.798312 2.551289 3.016217 46 H 4.249014 7.400538 6.235321 2.668201 3.062461 47 H 4.431188 8.584757 6.843716 3.903110 2.516862 48 H 3.068433 7.892878 5.739112 3.761149 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315936 0.000000 38 H 4.714947 2.459013 0.000000 39 H 6.299197 4.958233 4.302894 0.000000 40 H 4.759173 4.298849 4.957968 2.474824 0.000000 41 H 8.218410 8.817424 10.107309 7.361392 5.456739 42 H 11.093869 12.251137 13.933735 11.599979 9.509227 43 H 9.721996 11.168132 13.144402 11.563650 9.248799 44 H 6.043247 7.113449 9.072570 8.321516 6.124878 45 H 4.824379 5.521387 7.348677 6.694394 4.615330 46 H 5.814198 6.882558 8.457417 6.374075 4.037201 47 H 5.374117 6.966550 8.862227 7.532016 5.144447 48 H 6.704065 8.114122 9.926235 8.087100 5.700895 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973439 4.521667 0.000000 45 H 4.568170 7.197295 6.080687 1.773292 0.000000 46 H 3.496247 6.398243 6.060294 4.768122 4.402128 47 H 4.898807 6.878390 5.989542 4.921026 4.819254 48 H 3.556967 5.136670 4.548889 4.420032 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730801547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000012 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000094 -0.000000824 -0.000000640 2 9 0.000000025 -0.000000054 -0.000000058 3 9 0.000000775 0.000001257 0.000000534 4 8 0.000000206 0.000000350 0.000000025 5 7 -0.000000304 -0.000000027 0.000000850 6 7 -0.000000730 0.000000383 0.000000508 7 7 -0.000000468 0.000000669 0.000001076 8 7 0.000000024 -0.000000282 -0.000000305 9 7 -0.000000380 -0.000000278 -0.000000068 10 6 -0.000000782 0.000000437 0.000001010 11 6 -0.000000577 0.000000434 0.000000704 12 6 -0.000000254 0.000000189 0.000000251 13 6 0.000000193 -0.000000129 0.000000053 14 6 0.000000231 -0.000000172 -0.000000382 15 6 0.000000611 -0.000000030 -0.000000525 16 6 0.000000065 -0.000000489 -0.000000329 17 6 -0.000000247 -0.000000933 -0.000000629 18 6 -0.000000095 -0.000000543 -0.000000559 19 6 -0.000000202 -0.000000411 -0.000000038 20 6 -0.000000186 -0.000000513 -0.000000394 21 6 -0.000000408 -0.000000841 -0.000000309 22 6 -0.000000581 -0.000000673 -0.000000317 23 6 -0.000000227 -0.000000426 -0.000000208 24 6 0.000000027 -0.000000166 -0.000000142 25 6 0.000000024 -0.000000154 -0.000000265 26 6 0.000000252 0.000000400 0.000000107 27 6 0.000000471 0.000000698 0.000000298 28 6 0.000000756 0.000000885 0.000000261 29 6 0.000000568 0.000000824 0.000000328 30 6 0.000000347 0.000000505 0.000000177 31 6 0.000000244 0.000000239 0.000000011 32 1 -0.000000797 0.000000624 0.000001154 33 1 -0.000000493 0.000000435 0.000000652 34 1 0.000000091 0.000000143 0.000000095 35 1 0.000000164 -0.000000277 -0.000000385 36 1 -0.000000397 -0.000001120 -0.000000786 37 1 -0.000000565 -0.000001074 -0.000000498 38 1 -0.000000647 -0.000000949 -0.000000362 39 1 0.000000160 0.000000104 -0.000000039 40 1 0.000000241 -0.000000026 -0.000000150 41 1 0.000000503 0.000000778 0.000000336 42 1 0.000000723 0.000001003 0.000000349 43 1 0.000000348 0.000000392 0.000000084 44 1 -0.000000425 -0.000000163 0.000000173 45 1 -0.000000448 -0.000000231 0.000000072 46 1 0.000000744 0.000000129 -0.000000446 47 1 0.000000746 -0.000000230 -0.000000784 48 1 0.000000768 0.000000135 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000044 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 71 DE= 2.86D-11 DEPred=-4.23D-12 R=-6.77D+00 Trust test=-6.77D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00203 0.00248 0.00297 0.00342 0.00620 Eigenvalues --- 0.00800 0.00970 0.01404 0.01576 0.01627 Eigenvalues --- 0.01798 0.01887 0.02018 0.02066 0.02069 Eigenvalues --- 0.02129 0.02142 0.02168 0.02176 0.02189 Eigenvalues --- 0.02196 0.02203 0.02210 0.02226 0.02234 Eigenvalues --- 0.02250 0.02256 0.02266 0.02287 0.02358 Eigenvalues --- 0.02408 0.02473 0.02544 0.03109 0.04429 Eigenvalues --- 0.04680 0.04873 0.05150 0.05394 0.05557 Eigenvalues --- 0.05607 0.05974 0.06461 0.06590 0.07244 Eigenvalues --- 0.07356 0.08296 0.08743 0.09642 0.12556 Eigenvalues --- 0.14952 0.15462 0.15827 0.15922 0.15979 Eigenvalues --- 0.15994 0.16001 0.16005 0.16008 0.16016 Eigenvalues --- 0.16103 0.16143 0.16215 0.16757 0.18632 Eigenvalues --- 0.19137 0.19751 0.21122 0.21904 0.22066 Eigenvalues --- 0.22171 0.22927 0.23064 0.23421 0.23685 Eigenvalues --- 0.23903 0.24359 0.24691 0.24842 0.24941 Eigenvalues --- 0.25057 0.25136 0.25221 0.25888 0.26728 Eigenvalues --- 0.27829 0.29239 0.29639 0.30456 0.31176 Eigenvalues --- 0.32085 0.33199 0.33994 0.34450 0.34535 Eigenvalues --- 0.34633 0.34702 0.34818 0.35019 0.35345 Eigenvalues --- 0.35417 0.35460 0.35467 0.35499 0.35521 Eigenvalues --- 0.35691 0.35903 0.36083 0.36206 0.36657 Eigenvalues --- 0.38366 0.39443 0.41370 0.42089 0.42410 Eigenvalues --- 0.42892 0.44442 0.45395 0.45785 0.46362 Eigenvalues --- 0.46745 0.46904 0.47173 0.47664 0.47947 Eigenvalues --- 0.48028 0.49121 0.50331 0.50681 0.51276 Eigenvalues --- 0.52984 0.53512 0.54317 0.55950 0.59172 Eigenvalues --- 0.63441 0.67072 1.26302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.08032368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03398060D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 -0.00000 -0.00000 2.72901 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93743 R19 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 -0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 -0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 -0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 0.00000 0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A27 1.94549 -0.00000 0.00000 0.00000 0.00000 1.94549 A28 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 -0.00000 0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 -0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 -0.00000 0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A35 1.93055 -0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A38 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 -0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 -0.00000 0.00000 0.00000 0.00000 1.92832 A43 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 0.00000 0.00000 0.00000 0.00000 2.24730 A45 1.98959 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A47 2.20513 -0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09317 0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 -0.00000 0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A57 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A58 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A59 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A66 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A67 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A68 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A69 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08552 -0.00000 0.00000 -0.00000 -0.00000 2.08552 A71 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A72 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A75 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A76 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A79 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A80 2.08047 0.00000 0.00000 0.00000 0.00000 2.08048 A81 2.08406 -0.00000 0.00000 -0.00000 -0.00000 2.08406 A82 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A83 2.14752 0.00000 0.00000 -0.00000 -0.00000 2.14752 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14355 -0.00000 0.00000 -0.00000 -0.00000 3.14355 D1 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D2 3.11722 -0.00000 0.00000 -0.00001 -0.00001 3.11721 D3 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D4 -3.10997 0.00000 0.00000 -0.00001 -0.00001 -3.10998 D5 1.23881 0.00000 0.00000 -0.00001 -0.00001 1.23880 D6 -0.86812 -0.00000 0.00000 -0.00001 -0.00001 -0.86813 D7 -2.96494 -0.00000 0.00000 -0.00001 -0.00001 -2.96494 D8 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D9 3.11199 -0.00000 0.00000 -0.00000 -0.00000 3.11199 D10 -0.00421 0.00000 0.00000 -0.00000 -0.00000 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D120 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00357 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.262104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962267 7.976433 6.689519 2 9 0 -2.018753 10.803933 2.789795 3 9 0 2.369879 9.382466 -0.061250 4 8 0 1.086267 8.435715 4.455814 5 7 0 1.114173 11.200263 5.100158 6 7 0 2.096296 10.928735 5.985922 7 7 0 2.723724 12.599095 4.592851 8 7 0 -0.483933 7.381213 6.490542 9 7 0 3.759270 4.203590 11.984451 10 6 0 3.035011 11.792234 5.640019 11 6 0 1.507120 12.193432 4.279032 12 6 0 -0.113054 10.439068 5.103831 13 6 0 -0.055382 9.197373 4.170504 14 6 0 -1.348513 8.336366 4.371882 15 6 0 -1.354778 7.108765 3.451424 16 6 0 -1.468048 7.891203 5.803587 17 6 0 -2.180936 7.281009 8.049379 18 6 0 -0.860362 7.035507 7.770727 19 6 0 2.978649 4.687985 11.271732 20 6 0 0.126794 6.442314 8.683741 21 6 0 -0.106273 6.378126 10.065403 22 6 0 0.822657 5.802303 10.916467 23 6 0 2.016660 5.281972 10.396584 24 6 0 2.264963 5.349494 9.019041 25 6 0 1.326752 5.924686 8.176044 26 6 0 0.058429 9.651183 2.719118 27 6 0 1.176142 9.303327 1.958982 28 6 0 1.283446 9.733275 0.644811 29 6 0 0.309806 10.510776 0.036317 30 6 0 -0.809804 10.865627 0.782225 31 6 0 -0.914505 10.434897 2.094898 32 1 0 3.977138 11.845103 6.168751 33 1 0 0.882219 12.584812 3.488341 34 1 0 0.932549 8.015377 5.323114 35 1 0 -2.212068 8.964428 4.134926 36 1 0 -2.731018 7.073082 8.955780 37 1 0 -1.014211 6.798592 10.485686 38 1 0 0.635732 5.759786 11.984120 39 1 0 3.189519 4.948732 8.617332 40 1 0 1.514749 5.971317 7.109285 41 1 0 1.956919 8.699784 2.404493 42 1 0 0.428930 10.828487 -0.993378 43 1 0 -1.603648 11.471447 0.359217 44 1 0 -0.937702 11.093547 4.815573 45 1 0 -0.268805 10.114823 6.134376 46 1 0 -0.466731 6.498860 3.631496 47 1 0 -2.242617 6.497915 3.634931 48 1 0 -1.359744 7.414557 2.402366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908444 0.000000 3 F 8.716742 5.423017 0.000000 4 O 4.646613 4.245612 4.790392 0.000000 5 N 5.434751 3.912810 5.614384 2.838781 0.000000 6 N 5.899169 5.211951 6.247727 3.094598 1.350137 7 N 7.622042 5.381887 5.668559 4.475911 2.191973 8 N 2.556564 5.269365 7.421268 2.778061 4.367179 9 N 9.351455 12.707941 13.185222 9.040808 10.165799 10 C 7.185342 5.885664 6.225258 4.057851 2.081225 11 C 6.600678 4.071893 5.242511 3.785340 1.347234 12 C 4.086195 3.019864 5.827472 2.423163 1.444132 13 C 4.035605 2.888289 4.880972 1.401745 2.498737 14 C 2.846962 3.006843 5.879917 2.438251 3.846701 15 C 3.717812 3.812202 5.601933 2.954369 5.055136 16 C 1.739204 4.227317 7.165881 2.938964 4.255884 17 C 1.715608 6.332497 9.534586 4.992161 5.908993 18 C 2.544083 6.352369 8.791049 4.091284 5.326906 19 C 8.191768 11.589741 12.281907 8.005207 9.163753 20 C 3.984060 7.639744 9.494777 4.771751 6.037803 21 C 4.701901 8.728105 10.849262 6.092891 7.028240 22 C 6.076148 9.956541 11.649967 6.981718 7.940554 23 C 6.766991 10.229362 11.238554 6.790028 7.993296 24 C 6.296937 9.322265 9.936174 5.633572 7.135367 25 C 4.981476 8.000696 8.994296 4.494799 6.110481 26 C 5.262459 2.376660 3.625666 2.355828 3.030444 27 C 6.423788 3.626213 2.347894 2.644806 3.670040 28 C 7.592831 4.080660 1.342357 4.030668 4.693701 29 C 7.835462 3.617979 2.350851 4.943756 5.173479 30 C 6.919296 2.344291 3.608545 4.795290 4.739010 31 C 5.598921 1.355889 4.067402 3.684256 3.705794 32 H 7.961982 6.960753 6.889178 4.786984 3.123184 33 H 6.801821 3.474929 5.006769 4.265283 2.137459 34 H 4.127732 4.785805 5.738138 0.975973 3.197842 35 H 2.839873 2.287035 6.227109 3.355819 4.122440 36 H 2.450604 7.241957 10.614106 6.056248 6.832638 37 H 4.426412 8.733762 11.373932 6.591779 7.273833 38 H 6.774357 10.817824 12.697323 8.002436 8.787299 39 H 7.122352 9.765739 9.779959 5.822453 7.467209 40 H 4.923450 7.382263 7.986473 3.646610 5.615953 41 H 6.563770 4.514628 2.591617 2.244033 3.772164 42 H 8.869122 4.506013 2.593669 5.987582 6.143204 43 H 7.357560 2.554525 4.508830 5.764843 5.471436 44 H 4.162564 2.314373 6.136065 3.360052 2.074264 45 H 3.483624 3.837110 6.773830 2.733715 2.039710 46 H 4.214549 4.653051 5.477035 2.615858 5.172950 47 H 3.469066 4.393877 6.577043 3.938323 5.960453 48 H 4.611233 3.474517 4.883867 3.352967 5.265920 6 7 8 9 10 6 N 0.000000 7 N 2.263717 0.000000 8 N 4.415556 6.412222 0.000000 9 N 9.163810 11.233549 7.634468 0.000000 10 C 1.321539 1.358118 5.706440 9.917857 0.000000 11 C 2.204554 1.320292 5.657960 11.326219 2.085113 12 C 2.428804 3.601962 3.378016 10.060766 3.468266 13 C 3.305008 4.412882 2.977359 10.027323 4.294567 14 C 4.603499 5.899390 2.479624 10.055868 5.724200 15 C 5.738098 6.934029 3.173143 10.363690 6.781967 16 C 4.686618 6.418807 1.304024 8.895304 5.960061 17 C 5.988194 8.017813 2.306476 7.761530 7.304948 18 C 5.204285 7.341532 1.378436 6.864126 6.506943 19 C 8.225892 10.356549 6.488662 1.162745 9.065855 20 C 5.593312 7.834883 2.462649 5.394577 6.807615 21 C 6.496270 8.755465 3.732083 4.832575 7.665785 22 C 7.225838 9.476210 4.877391 3.510010 8.283398 23 C 7.165627 9.366085 5.090869 2.592474 8.126836 24 C 6.352652 8.506371 4.251779 3.512792 7.315713 25 C 5.516280 7.703151 2.870709 4.835626 6.616471 26 C 4.056729 4.393729 4.435150 11.367449 4.687835 27 C 4.439019 4.493814 5.194748 11.540793 4.816647 28 C 5.533293 5.086684 6.544341 12.856694 5.679735 29 C 6.226078 5.563280 7.216731 13.944078 6.361631 30 C 5.960526 5.478285 6.695686 13.811193 6.264133 31 C 4.944580 4.915306 5.369550 12.588750 5.478040 32 H 2.100172 2.150119 6.319100 9.605340 1.081645 33 H 3.233340 2.147391 6.160927 12.276245 3.145220 34 H 3.206443 4.975144 1.942028 8.178844 4.334215 35 H 5.083965 6.146751 3.322943 10.951598 6.147653 36 H 6.854858 8.906525 3.349887 7.715612 8.155474 37 H 6.854285 9.074333 4.072079 5.636173 8.050662 38 H 8.051687 10.284295 5.836272 3.489733 9.077147 39 H 6.624190 8.656875 4.892285 3.495332 7.464703 40 H 5.116262 7.191767 2.522970 5.650662 6.192981 41 H 4.220697 4.536687 4.938844 10.734982 4.603711 42 H 7.176405 6.293416 8.290118 14.946721 7.191830 43 H 6.756030 6.158036 7.454993 14.721709 7.036116 44 H 3.256075 3.965139 4.097908 10.996630 4.117077 45 H 2.505632 4.183675 2.765096 9.240749 3.738087 46 H 5.633491 6.950977 2.992154 9.638423 6.657038 47 H 6.632156 7.925058 3.468097 10.535704 7.739737 48 H 6.093894 6.953587 4.181069 11.328326 6.997165 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380763 1.554424 0.000000 14 C 4.800022 2.546264 1.566548 0.000000 15 C 5.893151 3.919598 2.562770 1.534369 0.000000 16 C 5.448400 2.969390 2.523621 1.504073 2.481473 17 C 7.207577 4.788081 4.820384 3.915442 4.674761 18 C 6.663415 4.388056 4.275894 3.671876 4.348125 19 C 10.363155 8.982015 8.942448 8.924290 9.262612 20 C 7.374423 5.370971 5.290827 4.935189 5.478718 21 C 8.360796 6.411590 6.534568 6.147686 6.770326 22 C 9.239619 7.494123 7.602991 7.346226 7.885108 23 C 9.244044 7.690550 7.641191 7.546571 7.933411 24 C 8.359515 6.847452 6.610483 6.601113 6.869928 25 C 7.383523 5.647227 5.353982 5.238787 5.560097 26 C 3.315880 2.517345 1.524932 2.537688 2.999553 27 C 3.720871 3.583575 2.533517 3.623669 3.667293 28 C 4.394311 4.725592 3.809221 4.771753 4.661047 29 C 4.718636 5.085633 4.353148 5.125935 5.099752 30 C 4.399871 4.398146 3.851319 4.424139 4.640650 31 C 3.705017 3.113843 2.564702 3.126796 3.619000 32 H 3.129434 4.454286 5.221560 6.625898 7.631913 33 H 1.081144 2.864366 3.580389 4.879149 5.915455 34 H 4.344695 2.648706 1.923962 2.492211 3.091445 35 H 4.927433 2.742116 2.169522 1.093772 2.155367 36 H 8.127224 5.746400 5.879669 4.951700 5.673910 37 H 8.601394 6.559689 6.823125 6.313090 7.049329 38 H 10.075688 8.354324 8.564300 8.277811 8.865031 39 H 8.610284 7.307220 6.953748 7.077686 7.211309 40 H 6.835576 5.160658 4.637799 4.613577 4.786221 41 H 3.990211 3.820514 2.723187 3.863751 3.820307 42 H 5.551925 6.133625 5.436981 6.177053 6.064174 43 H 5.055996 5.079276 4.700473 5.098559 5.353193 44 H 2.734005 1.091549 2.188625 2.822706 4.232416 45 H 3.304062 1.091520 2.178086 2.726731 4.173003 46 H 6.061644 4.221148 2.782392 2.168442 1.092262 47 H 6.849401 4.714381 3.515381 2.173113 1.093193 48 H 5.880343 4.242619 2.829506 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741727 6.612764 5.701395 0.000000 20 C 3.596955 2.536028 1.469676 4.231838 0.000000 21 C 4.723019 3.030474 2.503265 3.718677 1.402651 22 C 5.979329 4.407758 3.774788 2.452799 2.424645 23 C 6.328262 5.208199 4.271682 1.429730 2.802110 24 C 5.543898 4.943381 3.764118 2.453887 2.424552 25 C 4.160126 3.762915 2.486297 3.720414 1.401997 26 C 3.865438 6.248533 5.762352 10.310588 6.773348 27 C 4.875122 7.242422 6.562526 10.548826 7.383015 28 C 6.130001 8.534822 7.915337 11.885290 8.763143 29 C 6.579083 8.991349 8.559667 12.932988 9.558442 30 C 5.873206 8.218334 7.969413 12.749329 9.103673 31 C 4.531132 6.856143 6.616179 11.506430 7.774180 32 H 6.739193 7.892375 7.007136 8.846566 7.095101 33 H 5.737079 7.636512 7.222895 11.284329 8.080417 34 H 2.451354 4.203047 3.188336 7.116469 3.797049 35 H 2.118917 4.261198 4.332078 9.806402 5.702899 36 H 3.492956 1.080457 2.214750 6.607013 2.939211 37 H 4.829268 2.744006 2.729616 4.584262 2.162368 38 H 6.867883 5.072467 4.649563 2.673110 3.408425 39 H 6.186132 5.882505 4.633887 2.675499 3.408149 40 H 3.779932 4.032016 2.685360 4.595206 2.151086 41 H 4.892652 7.141394 6.285170 9.786031 6.919139 42 H 7.643617 10.058203 9.636312 13.951335 10.629037 43 H 6.517491 8.776766 8.669517 13.641693 9.878477 44 H 3.392999 5.151560 5.020618 9.902071 6.142462 45 H 2.547958 3.918416 3.536916 8.147942 4.488105 46 H 2.767532 4.802910 4.192394 8.574563 5.087302 47 H 2.691519 4.483792 4.393682 9.426463 5.577426 48 H 3.436164 5.707972 5.404847 10.243120 6.527689 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788498 2.426007 1.401370 0.000000 25 C 2.414301 2.789087 2.412437 1.386265 0.000000 26 C 8.044124 9.088149 9.048102 7.941181 6.728556 27 C 8.712948 9.623859 9.384609 8.164727 7.077412 28 C 10.096331 11.007806 10.744709 9.503086 8.439591 29 C 10.855160 11.866356 11.729828 10.542808 9.397955 30 C 10.334893 11.445743 11.471791 10.379164 9.145837 31 C 8.979955 10.114284 10.201096 9.160464 7.895921 32 H 7.857861 8.307045 8.049394 7.297166 6.790074 33 H 9.097132 10.058977 10.116435 9.211430 8.156558 34 H 5.123383 6.016259 5.864034 4.747856 3.558876 35 H 6.803961 8.074521 8.405414 7.547592 6.172027 36 H 2.933175 4.252973 5.274888 5.285319 4.288625 37 H 1.085256 2.133599 3.390318 3.873489 3.402685 38 H 2.148113 1.084726 2.157670 3.407995 3.873776 39 H 3.873283 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873266 3.396093 2.143981 1.084201 41 H 8.266583 9.062872 8.692441 7.421023 6.434989 42 H 11.932677 12.932979 12.767770 11.560230 10.437032 43 H 11.063186 12.226270 12.335516 11.288800 10.022803 44 H 7.105433 8.265411 8.581978 7.805149 6.567925 45 H 5.426075 6.531272 6.837120 6.119611 4.926607 46 H 6.445127 7.430916 7.308519 6.148889 4.919265 47 H 6.777115 7.930986 8.083310 7.115180 5.804368 48 H 7.833742 8.936003 8.936193 7.821980 6.540056 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662997 5.659361 6.498440 7.268873 7.272472 33 H 3.142691 3.632282 4.046963 4.067647 3.625135 34 H 3.196989 3.610476 4.996081 5.879205 5.637321 35 H 2.762482 4.040984 4.999065 5.054665 4.101403 36 H 7.302300 8.318358 9.605455 10.031011 9.213114 37 H 8.343106 9.152925 10.523043 11.167930 10.523294 38 H 10.065610 10.646695 12.032792 12.861887 12.395226 39 H 8.167356 8.206694 9.491368 10.623696 10.601563 40 H 5.910655 6.143498 7.482998 8.490315 8.330036 41 H 2.146722 1.082755 2.148989 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732731 3.979113 4.917225 4.973650 4.041807 45 H 3.462085 4.492250 5.717551 6.138233 5.431566 46 H 3.323457 3.655321 4.737599 5.442774 5.225390 47 H 4.009567 4.729381 5.642826 5.963886 5.409971 48 H 2.667217 3.192923 3.930891 4.239358 3.851905 31 32 33 34 35 31 C 0.000000 32 H 6.520209 0.000000 33 H 3.129222 4.160564 0.000000 34 H 4.437010 4.965020 4.924292 0.000000 35 H 2.829782 7.123273 4.806232 3.493008 0.000000 36 H 7.853231 8.691322 8.563150 5.244608 5.204530 37 H 9.145381 8.307634 9.275755 5.650008 6.816001 38 H 11.047923 9.056191 10.900458 7.038806 8.943687 39 H 9.459554 7.360424 9.483665 5.034889 8.086713 40 H 7.139250 6.438116 7.566349 2.776247 5.629804 41 H 3.369205 5.305088 4.174104 3.167980 4.521603 42 H 3.390748 8.057257 4.834868 6.932913 6.062102 43 H 2.135870 8.064458 4.148558 6.558733 4.572887 44 H 2.799363 5.152823 2.701394 3.637384 2.573021 45 H 4.103262 4.585094 3.798316 2.551288 3.016203 46 H 4.249002 7.400537 6.235300 2.668216 3.062461 47 H 4.431186 8.584755 6.843712 3.903118 2.516865 48 H 3.068424 7.892890 5.739100 3.761165 2.475948 36 37 38 39 40 36 H 0.000000 37 H 2.315898 0.000000 38 H 4.714933 2.459010 0.000000 39 H 6.299220 4.958233 4.302894 0.000000 40 H 4.759198 4.298850 4.957967 2.474822 0.000000 41 H 8.218411 8.817473 10.107343 7.361322 5.456658 42 H 11.093876 12.251189 13.933770 11.599919 9.509166 43 H 9.722010 11.168187 13.144438 11.563595 9.248743 44 H 6.043297 7.113556 9.072638 8.321423 6.124775 45 H 4.824418 5.521496 7.348744 6.694294 4.615209 46 H 5.814183 6.882550 8.457421 6.374137 4.037273 47 H 5.374085 6.966508 8.862205 7.532090 5.144534 48 H 6.704047 8.114116 9.926238 8.087144 5.700942 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463434 5.973429 4.521659 0.000000 45 H 4.568174 7.197293 6.080682 1.773292 0.000000 46 H 3.496238 6.398229 6.060281 4.768123 4.402132 47 H 4.898807 6.878390 5.989541 4.921031 4.819251 48 H 3.556975 5.136667 4.548879 4.420029 4.733866 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301955 0.0722035 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2736009411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000026 -0.000021 0.000028 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2941 910. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 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 -0.000000208 -0.000000784 -0.000000688 2 9 0.000000078 -0.000000079 -0.000000107 3 9 0.000000940 0.000001215 0.000000441 4 8 0.000000263 0.000000161 0.000000233 5 7 -0.000000402 0.000000697 0.000000222 6 7 -0.000000348 -0.000000066 0.000000906 7 7 -0.000000890 0.000000642 0.000000751 8 7 -0.000000030 -0.000000334 -0.000000271 9 7 -0.000000255 -0.000000398 0.000000039 10 6 -0.000000822 0.000000508 0.000001128 11 6 -0.000000498 0.000000404 0.000000807 12 6 -0.000000409 -0.000000329 0.000000176 13 6 0.000000011 0.000000479 0.000000084 14 6 0.000000141 -0.000000180 -0.000000304 15 6 0.000000714 -0.000000056 -0.000000523 16 6 0.000000183 -0.000000438 -0.000000606 17 6 -0.000000166 -0.000000876 -0.000000674 18 6 -0.000000123 -0.000000647 -0.000000337 19 6 -0.000000267 -0.000000312 -0.000000111 20 6 -0.000000218 -0.000000513 -0.000000264 21 6 -0.000000458 -0.000000686 -0.000000571 22 6 -0.000000425 -0.000000724 -0.000000223 23 6 -0.000000383 -0.000000374 -0.000000187 24 6 -0.000000064 -0.000000140 -0.000000403 25 6 0.000000097 -0.000000330 -0.000000147 26 6 0.000000318 0.000000347 0.000000164 27 6 0.000000481 0.000000713 0.000000247 28 6 0.000000484 0.000000955 0.000000467 29 6 0.000000586 0.000000830 0.000000281 30 6 0.000000429 0.000000463 0.000000104 31 6 0.000000198 0.000000252 0.000000116 32 1 -0.000000759 0.000000615 0.000001186 33 1 -0.000000341 0.000000378 0.000000862 34 1 0.000000168 0.000000191 -0.000000096 35 1 0.000000135 -0.000000361 -0.000000407 36 1 -0.000000282 -0.000001182 -0.000000735 37 1 -0.000000551 -0.000000981 -0.000000496 38 1 -0.000000629 -0.000000907 -0.000000325 39 1 0.000000141 0.000000039 -0.000000001 40 1 0.000000171 -0.000000027 -0.000000163 41 1 0.000000545 0.000000784 0.000000306 42 1 0.000000716 0.000000989 0.000000380 43 1 0.000000337 0.000000381 0.000000122 44 1 -0.000000350 -0.000000171 0.000000174 45 1 -0.000000471 -0.000000180 0.000000149 46 1 0.000000707 0.000000114 -0.000000466 47 1 0.000000730 -0.000000209 -0.000000768 48 1 0.000000780 0.000000127 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001215 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000074 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 72 DE= 2.77D-11 DEPred=-3.26D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00268 0.00304 0.00345 0.00623 Eigenvalues --- 0.00797 0.00970 0.01402 0.01567 0.01627 Eigenvalues --- 0.01798 0.01886 0.02018 0.02066 0.02069 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02189 Eigenvalues --- 0.02195 0.02203 0.02209 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02266 0.02290 0.02354 Eigenvalues --- 0.02405 0.02472 0.02546 0.03110 0.04435 Eigenvalues --- 0.04678 0.04875 0.05126 0.05389 0.05554 Eigenvalues --- 0.05606 0.05964 0.06452 0.06579 0.07224 Eigenvalues --- 0.07342 0.08296 0.08720 0.09628 0.12560 Eigenvalues --- 0.14837 0.15358 0.15848 0.15924 0.15979 Eigenvalues --- 0.15994 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16096 0.16145 0.16186 0.16755 0.18617 Eigenvalues --- 0.19137 0.19827 0.21110 0.21857 0.21958 Eigenvalues --- 0.22173 0.22814 0.23045 0.23435 0.23684 Eigenvalues --- 0.23900 0.24291 0.24685 0.24845 0.24927 Eigenvalues --- 0.25058 0.25125 0.25231 0.25882 0.26762 Eigenvalues --- 0.27767 0.29215 0.29700 0.30459 0.31078 Eigenvalues --- 0.32102 0.33196 0.33803 0.34437 0.34532 Eigenvalues --- 0.34630 0.34702 0.34808 0.34935 0.35344 Eigenvalues --- 0.35418 0.35457 0.35465 0.35497 0.35517 Eigenvalues --- 0.35692 0.35903 0.36072 0.36201 0.36634 Eigenvalues --- 0.38406 0.39466 0.41391 0.42159 0.42403 Eigenvalues --- 0.42870 0.44449 0.45395 0.45603 0.46351 Eigenvalues --- 0.46708 0.46849 0.46953 0.47653 0.47959 Eigenvalues --- 0.48026 0.49076 0.50399 0.50684 0.51257 Eigenvalues --- 0.52979 0.53480 0.54309 0.55856 0.59151 Eigenvalues --- 0.63378 0.67036 1.26316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.21718401D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36379 0.63621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 -0.00000 -0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 0.00000 -0.00000 2.54590 R9 2.72901 0.00000 0.00000 -0.00000 0.00000 2.72902 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 -0.00000 0.00000 2.46425 R14 2.60487 0.00000 -0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 -0.00000 0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 -0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 -0.00000 0.00000 -0.00000 2.88170 R23 2.89954 0.00000 -0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 -0.00000 0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 -0.00000 0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 -0.00000 -0.00000 0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -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 0.000255 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.460098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962255 7.976452 6.689523 2 9 0 -2.018756 10.803920 2.789791 3 9 0 2.369894 9.382485 -0.061241 4 8 0 1.086276 8.435723 4.455818 5 7 0 1.114156 11.200277 5.100157 6 7 0 2.096289 10.928755 5.985912 7 7 0 2.723685 12.599135 4.592850 8 7 0 -0.483928 7.381201 6.490538 9 7 0 3.759251 4.203547 11.984447 10 6 0 3.034990 11.792269 5.640009 11 6 0 1.507084 12.193458 4.279037 12 6 0 -0.113062 10.439066 5.103833 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348503 8.336357 4.371879 15 6 0 -1.354753 7.108753 3.451424 16 6 0 -1.468040 7.891198 5.803584 17 6 0 -2.180925 7.281030 8.049384 18 6 0 -0.860356 7.035509 7.770728 19 6 0 2.978635 4.687952 11.271730 20 6 0 0.126796 6.442309 8.683741 21 6 0 -0.106244 6.378181 10.065410 22 6 0 0.822682 5.802349 10.916474 23 6 0 2.016651 5.281949 10.396582 24 6 0 2.264928 5.349412 9.019031 25 6 0 1.326722 5.924614 8.176035 26 6 0 0.058435 9.651185 2.719120 27 6 0 1.176152 9.303337 1.958987 28 6 0 1.283457 9.733286 0.644816 29 6 0 0.309813 10.510779 0.036319 30 6 0 -0.809803 10.865622 0.782224 31 6 0 -0.914503 10.434892 2.094897 32 1 0 3.977120 11.845147 6.168735 33 1 0 0.882172 12.584837 3.488354 34 1 0 0.932558 8.015380 5.323115 35 1 0 -2.212063 8.964410 4.134916 36 1 0 -2.731004 7.073112 8.955790 37 1 0 -1.014153 6.798702 10.485698 38 1 0 0.635779 5.759878 11.984132 39 1 0 3.189457 4.948597 8.617317 40 1 0 1.514696 5.971201 7.109269 41 1 0 1.956933 8.699800 2.404500 42 1 0 0.428937 10.828490 -0.993375 43 1 0 -1.603650 11.471436 0.359214 44 1 0 -0.937718 11.093536 4.815577 45 1 0 -0.268807 10.114819 6.134378 46 1 0 -0.466704 6.498854 3.631504 47 1 0 -2.242589 6.497898 3.634926 48 1 0 -1.359713 7.414542 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908429 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434727 3.912803 5.614381 2.838786 0.000000 6 N 5.899154 5.211944 6.247710 3.094595 1.350137 7 N 7.622017 5.381873 5.668560 4.475922 2.191973 8 N 2.556564 5.269367 7.421270 2.778065 4.367193 9 N 9.351453 12.707949 13.185231 9.040817 10.165835 10 C 7.185323 5.885653 6.225244 4.057855 2.081224 11 C 6.600649 4.071881 5.242521 3.785353 1.347234 12 C 4.086169 3.019864 5.827472 2.423163 1.444133 13 C 4.035595 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717829 3.812206 5.601935 2.954366 5.055136 16 C 1.739205 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332486 9.534586 4.992158 5.908976 18 C 2.544082 6.352365 8.791050 4.091284 5.326907 19 C 8.191766 11.589748 12.281915 8.005215 9.163785 20 C 3.984060 7.639744 9.494780 4.771754 6.037815 21 C 4.701902 8.728087 10.849248 6.092874 7.028209 22 C 6.076149 9.956528 11.649956 6.981706 7.940537 23 C 6.766989 10.229366 11.238561 6.790035 7.993323 24 C 6.296934 9.322286 9.936199 5.633600 7.135437 25 C 4.981473 8.000716 8.994320 4.494830 6.110550 26 C 5.262452 2.376660 3.625666 2.355828 3.030441 27 C 6.423784 3.626213 2.347894 2.644805 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835455 3.617979 2.350851 4.943756 5.173474 30 C 6.919287 2.344291 3.608545 4.795290 4.739003 31 C 5.598911 1.355888 4.067402 3.684256 3.705788 32 H 7.961968 6.960743 6.889157 4.786985 3.123184 33 H 6.801787 3.474915 5.006795 4.265300 2.137459 34 H 4.127729 4.785806 5.738136 0.975973 3.197852 35 H 2.839871 2.287034 6.227106 3.355820 4.122442 36 H 2.450605 7.241945 10.614105 6.056244 6.832617 37 H 4.426414 8.733726 11.373902 6.591745 7.273762 38 H 6.774359 10.817801 12.697302 8.002413 8.787258 39 H 7.122349 9.765774 9.780001 5.822499 7.467315 40 H 4.923444 7.382299 7.986517 3.646672 5.616066 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869116 4.506013 2.593669 5.987582 6.143198 43 H 7.357549 2.554524 4.508830 5.764843 5.471429 44 H 4.162527 2.314374 6.136070 3.360052 2.074263 45 H 3.483599 3.837114 6.773829 2.733712 2.039710 46 H 4.214564 4.653057 5.477042 2.615856 5.172952 47 H 3.469093 4.393879 6.577043 3.938321 5.960454 48 H 4.611248 3.474524 4.883864 3.352960 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415575 6.412241 0.000000 9 N 9.163857 11.233610 7.634467 0.000000 10 C 1.321539 1.358118 5.706462 9.917920 0.000000 11 C 2.204555 1.320292 5.657975 11.326265 2.085112 12 C 2.428804 3.601962 3.378022 10.060783 3.468266 13 C 3.305005 4.412884 2.977363 10.027332 4.294566 14 C 4.603501 5.899392 2.479622 10.055867 5.724202 15 C 5.738095 6.934032 3.173134 10.363674 6.781966 16 C 4.686623 6.418809 1.304024 8.895303 5.960066 17 C 5.988186 8.017797 2.306477 7.761527 7.304939 18 C 5.204294 7.341538 1.378436 6.864125 6.506953 19 C 8.225936 10.356604 6.488662 1.162745 9.065912 20 C 5.593333 7.834904 2.462649 5.394576 6.807640 21 C 6.496243 8.755437 3.732078 4.832575 7.665759 22 C 7.225825 9.476198 4.877388 3.510010 8.283389 23 C 7.165666 9.366131 5.090868 2.592474 8.126885 24 C 6.352740 8.506469 4.251782 3.512791 7.315817 25 C 5.516365 7.703242 2.870714 4.835626 6.616568 26 C 4.056719 4.393726 4.435153 11.367457 4.687826 27 C 4.439005 4.493816 5.194750 11.540802 4.816636 28 C 5.533277 5.086681 6.544342 12.856703 5.679721 29 C 6.226063 5.563271 7.216732 13.944087 6.361615 30 C 5.960513 5.478273 6.695687 13.811201 6.264118 31 C 4.944570 4.915296 5.369551 12.588758 5.478028 32 H 2.100172 2.150119 6.319123 9.605416 1.081645 33 H 3.233340 2.147391 6.160939 12.276286 3.145220 34 H 3.206450 4.975162 1.942033 8.178851 4.334228 35 H 5.083968 6.146750 3.322944 10.951600 6.147654 36 H 6.854846 8.906504 3.349886 7.715606 8.155460 37 H 6.854214 9.074255 4.072069 5.636175 8.050588 38 H 8.051647 10.284252 5.836267 3.489734 9.077106 39 H 6.624318 8.657021 4.892291 3.495330 7.464855 40 H 5.116397 7.191907 2.522979 5.650662 6.193129 41 H 4.220684 4.536695 4.938847 10.734991 4.603704 42 H 7.176390 6.293407 8.290120 14.946730 7.191813 43 H 6.756018 6.158020 7.454993 14.721717 7.036100 44 H 3.256077 3.965137 4.097908 10.996643 4.117077 45 H 2.505636 4.183675 2.765104 9.240763 3.738089 46 H 5.633488 6.950985 2.992140 9.638401 6.657041 47 H 6.632156 7.925061 3.468088 10.535684 7.739739 48 H 6.093886 6.953587 4.181061 11.328309 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380768 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893155 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523619 1.504073 2.481474 17 C 7.207557 4.788061 4.820376 3.915442 4.674771 18 C 6.663416 4.388049 4.275891 3.671875 4.348124 19 C 10.363196 8.982030 8.942455 8.924288 9.262597 20 C 7.374437 5.370972 5.290828 4.935188 5.478711 21 C 8.360765 6.411559 6.534550 6.147679 6.770327 22 C 9.239602 7.494102 7.602978 7.346221 7.885105 23 C 9.244078 7.690561 7.641197 7.546570 7.933398 24 C 8.359595 6.847495 6.610509 6.601117 6.869906 25 C 7.383598 5.647272 5.354010 5.238791 5.560075 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720880 3.583575 2.533517 3.623670 3.667294 28 C 4.394317 4.725593 3.809221 4.771753 4.661048 29 C 4.718636 5.085633 4.353148 5.125934 5.099755 30 C 4.399864 4.398147 3.851319 4.424138 4.640653 31 C 3.705011 3.113844 2.564702 3.126796 3.619003 32 H 3.129434 4.454286 5.221558 6.625900 7.631911 33 H 1.081144 2.864366 3.580397 4.879151 5.915462 34 H 4.344711 2.648709 1.923963 2.492211 3.091438 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127198 5.746377 5.879661 4.951701 5.673922 37 H 8.601318 6.559626 6.823088 6.313078 7.049337 38 H 10.075645 8.354286 8.564277 8.277803 8.865032 39 H 8.610404 7.307288 6.953789 7.077693 7.211280 40 H 6.835697 5.160735 4.637850 4.613586 4.786188 41 H 3.990225 3.820514 2.723187 3.863752 3.820307 42 H 5.551925 6.133626 5.436981 6.177052 6.064176 43 H 5.055986 5.079276 4.700473 5.098558 5.353196 44 H 2.734001 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061654 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536027 1.469676 4.231837 0.000000 21 C 4.723015 3.030478 2.503265 3.718677 1.402651 22 C 5.979326 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543900 4.943376 3.764118 2.453887 2.424551 25 C 4.160129 3.762910 2.486297 3.720414 1.401997 26 C 3.865437 6.248527 5.762350 10.310596 6.773349 27 C 4.875122 7.242419 6.562525 10.548834 7.383017 28 C 6.130001 8.534819 7.915336 11.885298 8.763145 29 C 6.579081 8.991344 8.559666 12.932996 9.558444 30 C 5.873204 8.218327 7.969410 12.749337 9.103674 31 C 4.531130 6.856135 6.616176 11.506437 7.774181 32 H 6.739200 7.892371 7.007151 8.846635 7.095132 33 H 5.737075 7.636487 7.222892 11.284365 8.080426 34 H 2.451355 4.203045 3.188337 7.116476 3.797053 35 H 2.118917 4.261198 4.332078 9.806404 5.702899 36 H 3.492957 1.080457 2.214749 6.607007 2.939208 37 H 4.829260 2.744015 2.729614 4.584263 2.162367 38 H 6.867879 5.072471 4.649563 2.673110 3.408425 39 H 6.186136 5.882499 4.633886 2.675498 3.408149 40 H 3.779936 4.032007 2.685358 4.595206 2.151085 41 H 4.892653 7.141393 6.285172 9.786039 6.919143 42 H 7.643616 10.058199 9.636311 13.951343 10.629038 43 H 6.517488 8.776757 8.669513 13.641700 9.878477 44 H 3.392988 5.151531 5.020606 9.902082 6.142458 45 H 2.547956 3.918394 3.536909 8.147954 4.488105 46 H 2.767531 4.802917 4.192389 8.574542 5.087291 47 H 2.691522 4.483809 4.393683 9.426445 5.577420 48 H 3.436165 5.707981 5.404844 10.243104 6.527682 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044107 9.088136 9.048108 7.941205 6.728581 27 C 8.712932 9.623847 9.384616 8.164752 7.077438 28 C 10.096316 11.007794 10.744716 9.503110 8.439615 29 C 10.855144 11.866344 11.729834 10.542831 9.397978 30 C 10.334876 11.445731 11.471796 10.379187 9.145858 31 C 8.979937 10.114271 10.201101 9.160486 7.895944 32 H 7.857840 8.307039 8.049453 7.297284 6.790181 33 H 9.097099 10.058959 10.116463 9.211502 8.156625 34 H 5.123367 6.016248 5.864040 4.747882 3.558907 35 H 6.803956 8.074518 8.405415 7.547598 6.172033 36 H 2.933182 4.252976 5.274882 5.285307 4.288614 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266569 9.062861 8.692448 7.421050 6.435016 42 H 11.932661 12.932967 12.767775 11.560253 10.437054 43 H 11.063169 12.226257 12.335521 11.288821 10.022823 44 H 7.105397 8.265386 8.581984 7.805185 6.567961 45 H 5.426040 6.531247 6.837130 6.119652 4.926651 46 H 6.445125 7.430909 7.308501 6.148859 4.919236 47 H 6.777126 7.930991 8.083295 7.115147 5.804335 48 H 7.833741 8.935998 8.936179 7.821959 6.540037 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662985 5.659346 6.498420 7.268852 7.272454 33 H 3.142702 3.632303 4.046984 4.067660 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101400 36 H 7.302293 8.318355 9.605452 10.031006 9.213106 37 H 8.343071 9.152892 10.523011 11.167897 10.523260 38 H 10.065588 10.646673 12.032770 12.861865 12.395204 39 H 8.167396 8.206736 9.491409 10.623735 10.601600 40 H 5.910701 6.143546 7.483042 8.490356 8.330075 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492249 5.717551 6.138234 5.431568 46 H 3.323463 3.655327 4.737607 5.442782 5.225397 47 H 4.009567 4.729382 5.642826 5.963886 5.409971 48 H 2.667217 3.192920 3.930890 4.239360 3.851910 31 32 33 34 35 31 C 0.000000 32 H 6.520196 0.000000 33 H 3.129222 4.160563 0.000000 34 H 4.437011 4.965032 4.924309 0.000000 35 H 2.829780 7.123275 4.806227 3.493009 0.000000 36 H 7.853222 8.691313 8.563119 5.244605 5.204531 37 H 9.145346 8.307561 9.275679 5.649978 6.815989 38 H 11.047901 9.056152 10.900414 7.038787 8.943681 39 H 9.459592 7.360595 9.483775 5.034930 8.086723 40 H 7.139291 6.438274 7.566458 2.776310 5.629814 41 H 3.369205 5.305075 4.174130 3.167979 4.521602 42 H 3.390748 8.057234 4.834881 6.932913 6.062099 43 H 2.135870 8.064440 4.148552 6.558733 4.572884 44 H 2.799367 5.152823 2.701389 3.637385 2.573020 45 H 4.103264 4.585096 3.798313 2.551288 3.016212 46 H 4.249009 7.400537 6.235315 2.668207 3.062461 47 H 4.431187 8.584756 6.843715 3.903113 2.516863 48 H 3.068429 7.892882 5.739109 3.761156 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315922 0.000000 38 H 4.714941 2.459012 0.000000 39 H 6.299206 4.958233 4.302894 0.000000 40 H 4.759182 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817442 10.107322 7.361367 5.456710 42 H 11.093872 12.251156 13.933748 11.599958 9.509205 43 H 9.722001 11.168152 13.144416 11.563631 9.248778 44 H 6.043264 7.113488 9.072595 8.321483 6.124840 45 H 4.824393 5.521427 7.348702 6.694358 4.615286 46 H 5.814194 6.882556 8.457420 6.374098 4.037228 47 H 5.374106 6.966536 8.862220 7.532044 5.144479 48 H 6.704059 8.114120 9.926237 8.087117 5.700913 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973435 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398237 6.060289 4.768122 4.402130 47 H 4.898807 6.878390 5.989541 4.921028 4.819253 48 H 3.556970 5.136668 4.548885 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732260997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000000864 -0.000000650 2 9 0.000000021 -0.000000055 -0.000000073 3 9 0.000000826 0.000001244 0.000000505 4 8 0.000000202 0.000000307 0.000000116 5 7 -0.000000542 0.000000097 0.000000602 6 7 -0.000000605 0.000000305 0.000000662 7 7 -0.000000546 0.000000511 0.000001195 8 7 0.000000074 -0.000000293 -0.000000410 9 7 -0.000000358 -0.000000280 -0.000000063 10 6 -0.000000654 0.000000649 0.000000854 11 6 -0.000000464 0.000000433 0.000000798 12 6 -0.000000286 -0.000000005 0.000000209 13 6 0.000000077 0.000000083 0.000000009 14 6 0.000000238 -0.000000150 -0.000000334 15 6 0.000000637 -0.000000014 -0.000000519 16 6 0.000000080 -0.000000419 -0.000000411 17 6 -0.000000333 -0.000000882 -0.000000627 18 6 -0.000000162 -0.000000565 -0.000000464 19 6 -0.000000278 -0.000000377 -0.000000090 20 6 -0.000000166 -0.000000549 -0.000000280 21 6 -0.000000416 -0.000000801 -0.000000368 22 6 -0.000000452 -0.000000745 -0.000000347 23 6 -0.000000255 -0.000000417 -0.000000160 24 6 0.000000025 -0.000000169 -0.000000076 25 6 0.000000032 -0.000000201 -0.000000257 26 6 0.000000261 0.000000368 0.000000125 27 6 0.000000488 0.000000697 0.000000255 28 6 0.000000640 0.000000917 0.000000355 29 6 0.000000591 0.000000822 0.000000300 30 6 0.000000394 0.000000481 0.000000138 31 6 0.000000241 0.000000256 0.000000062 32 1 -0.000000835 0.000000602 0.000001150 33 1 -0.000000489 0.000000424 0.000000669 34 1 0.000000124 0.000000128 0.000000047 35 1 0.000000159 -0.000000308 -0.000000395 36 1 -0.000000331 -0.000001137 -0.000000795 37 1 -0.000000568 -0.000001041 -0.000000516 38 1 -0.000000637 -0.000000938 -0.000000372 39 1 0.000000148 0.000000093 -0.000000031 40 1 0.000000212 -0.000000005 -0.000000200 41 1 0.000000527 0.000000782 0.000000323 42 1 0.000000713 0.000000999 0.000000369 43 1 0.000000341 0.000000392 0.000000095 44 1 -0.000000404 -0.000000147 0.000000150 45 1 -0.000000442 -0.000000232 0.000000156 46 1 0.000000745 0.000000109 -0.000000451 47 1 0.000000736 -0.000000233 -0.000000776 48 1 0.000000777 0.000000128 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001244 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000025 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 73 DE= -3.77D-11 DEPred=-5.46D-11 R= 6.91D-01 Trust test= 6.91D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00128 0.00242 0.00297 0.00337 0.00655 Eigenvalues --- 0.00813 0.00968 0.01404 0.01598 0.01656 Eigenvalues --- 0.01798 0.01886 0.02022 0.02065 0.02069 Eigenvalues --- 0.02129 0.02141 0.02169 0.02176 0.02188 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02267 0.02290 0.02371 Eigenvalues --- 0.02415 0.02473 0.02548 0.03118 0.04471 Eigenvalues --- 0.04708 0.04810 0.05159 0.05410 0.05556 Eigenvalues --- 0.05614 0.05984 0.06482 0.06584 0.07336 Eigenvalues --- 0.07415 0.08301 0.08768 0.09659 0.12600 Eigenvalues --- 0.14960 0.15455 0.15897 0.15926 0.15981 Eigenvalues --- 0.15995 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16098 0.16150 0.16206 0.16742 0.18654 Eigenvalues --- 0.19123 0.20007 0.21146 0.21921 0.22160 Eigenvalues --- 0.22174 0.22918 0.23047 0.23489 0.23701 Eigenvalues --- 0.23916 0.24651 0.24762 0.24910 0.24967 Eigenvalues --- 0.25070 0.25130 0.25320 0.25905 0.26864 Eigenvalues --- 0.27866 0.29239 0.29782 0.30556 0.31286 Eigenvalues --- 0.32174 0.33178 0.33998 0.34456 0.34534 Eigenvalues --- 0.34627 0.34736 0.34815 0.35007 0.35345 Eigenvalues --- 0.35417 0.35464 0.35467 0.35499 0.35520 Eigenvalues --- 0.35693 0.35910 0.36084 0.36233 0.36762 Eigenvalues --- 0.38405 0.39470 0.41468 0.42198 0.42451 Eigenvalues --- 0.42976 0.44516 0.45399 0.46056 0.46450 Eigenvalues --- 0.46758 0.46902 0.47190 0.47662 0.47931 Eigenvalues --- 0.48028 0.49384 0.50368 0.50799 0.52810 Eigenvalues --- 0.52883 0.53496 0.54426 0.55989 0.59211 Eigenvalues --- 0.63651 0.68317 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.30146821D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80462 0.19538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 -0.00000 0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R5 2.64891 0.00000 -0.00000 0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 0.00000 2.49499 R13 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0.00000 0.00000 -0.00023 D98 -3.13423 -0.00000 0.00000 -0.00000 0.00000 -3.13423 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00437 -0.00000 0.00000 -0.00000 0.00000 0.00437 D101 -3.12671 -0.00000 0.00000 -0.00000 0.00000 -3.12671 D102 0.01139 -0.00000 0.00000 -0.00000 0.00000 0.01139 D103 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D105 -0.01281 0.00000 -0.00000 0.00000 -0.00000 -0.01281 D106 3.12641 0.00000 -0.00000 0.00000 -0.00000 3.12641 D107 -3.13851 0.00000 -0.00000 0.00000 -0.00000 -3.13851 D108 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D109 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D111 0.00385 -0.00000 0.00000 -0.00000 0.00000 0.00385 D112 -3.13796 -0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 -0.00000 0.00000 0.00000 -0.00078 D115 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D116 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.138561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962257 7.976448 6.689522 2 9 0 -2.018755 10.803923 2.789793 3 9 0 2.369891 9.382482 -0.061243 4 8 0 1.086274 8.435721 4.455817 5 7 0 1.114160 11.200274 5.100157 6 7 0 2.096291 10.928750 5.985914 7 7 0 2.723693 12.599127 4.592850 8 7 0 -0.483929 7.381203 6.490538 9 7 0 3.759255 4.203557 11.984449 10 6 0 3.034994 11.792261 5.640010 11 6 0 1.507091 12.193452 4.279036 12 6 0 -0.113060 10.439066 5.103833 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348505 8.336358 4.371879 15 6 0 -1.354758 7.108755 3.451423 16 6 0 -1.468042 7.891199 5.803584 17 6 0 -2.180927 7.281025 8.049383 18 6 0 -0.860358 7.035508 7.770727 19 6 0 2.978638 4.687960 11.271731 20 6 0 0.126795 6.442310 8.683741 21 6 0 -0.106250 6.378170 10.065409 22 6 0 0.822676 5.802340 10.916472 23 6 0 2.016653 5.281954 10.396582 24 6 0 2.264935 5.349429 9.019033 25 6 0 1.326728 5.924629 8.176037 26 6 0 0.058434 9.651185 2.719120 27 6 0 1.176150 9.303335 1.958986 28 6 0 1.283455 9.733284 0.644815 29 6 0 0.309811 10.510779 0.036319 30 6 0 -0.809803 10.865624 0.782225 31 6 0 -0.914503 10.434893 2.094897 32 1 0 3.977124 11.845137 6.168737 33 1 0 0.882181 12.584832 3.488352 34 1 0 0.932556 8.015379 5.323115 35 1 0 -2.212064 8.964413 4.134918 36 1 0 -2.731007 7.073105 8.955788 37 1 0 -1.014165 6.798680 10.485695 38 1 0 0.635769 5.759860 11.984130 39 1 0 3.189469 4.948624 8.617320 40 1 0 1.514706 5.971224 7.109273 41 1 0 1.956930 8.699797 2.404498 42 1 0 0.428935 10.828491 -0.993375 43 1 0 -1.603650 11.471439 0.359215 44 1 0 -0.937715 11.093538 4.815577 45 1 0 -0.268806 10.114819 6.134378 46 1 0 -0.466709 6.498855 3.631503 47 1 0 -2.242595 6.497902 3.634926 48 1 0 -1.359718 7.414545 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908432 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646610 4.245612 4.790392 0.000000 5 N 5.434732 3.912804 5.614382 2.838785 0.000000 6 N 5.899158 5.211945 6.247712 3.094596 1.350137 7 N 7.622022 5.381875 5.668559 4.475920 2.191973 8 N 2.556564 5.269366 7.421270 2.778064 4.367190 9 N 9.351453 12.707947 13.185230 9.040815 10.165827 10 C 7.185328 5.885655 6.225246 4.057855 2.081225 11 C 6.600655 4.071883 5.242518 3.785351 1.347234 12 C 4.086175 3.019864 5.827472 2.423163 1.444133 13 C 4.035598 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006844 5.879916 2.438251 3.846702 15 C 3.717826 3.812206 5.601934 2.954367 5.055136 16 C 1.739205 4.227315 7.165881 2.938965 4.255885 17 C 1.715608 6.332488 9.534586 4.992159 5.908980 18 C 2.544082 6.352365 8.791050 4.091284 5.326907 19 C 8.191766 11.589746 12.281914 8.005213 9.163778 20 C 3.984060 7.639743 9.494779 4.771754 6.037813 21 C 4.701902 8.728090 10.849251 6.092878 7.028215 22 C 6.076149 9.956530 11.649958 6.981709 7.940540 23 C 6.766989 10.229365 11.238560 6.790033 7.993317 24 C 6.296935 9.322282 9.936194 5.633594 7.135423 25 C 4.981474 8.000712 8.994316 4.494824 6.110536 26 C 5.262453 2.376660 3.625666 2.355828 3.030441 27 C 6.423785 3.626213 2.347894 2.644805 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835457 3.617979 2.350851 4.943756 5.173475 30 C 6.919288 2.344291 3.608545 4.795290 4.739004 31 C 5.598913 1.355888 4.067402 3.684256 3.705789 32 H 7.961971 6.960744 6.889160 4.786985 3.123184 33 H 6.801794 3.474917 5.006790 4.265297 2.137459 34 H 4.127730 4.785805 5.738137 0.975973 3.197850 35 H 2.839871 2.287034 6.227107 3.355820 4.122441 36 H 2.450605 7.241947 10.614105 6.056245 6.832622 37 H 4.426413 8.733733 11.373908 6.591752 7.273776 38 H 6.774359 10.817805 12.697306 8.002418 8.787266 39 H 7.122350 9.765767 9.779993 5.822490 7.467293 40 H 4.923445 7.382292 7.986508 3.646660 5.616043 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869117 4.506013 2.593669 5.987582 6.143199 43 H 7.357551 2.554524 4.508830 5.764843 5.471430 44 H 4.162534 2.314374 6.136069 3.360052 2.074263 45 H 3.483604 3.837113 6.773829 2.733712 2.039710 46 H 4.214561 4.653056 5.477041 2.615856 5.172952 47 H 3.469088 4.393879 6.577043 3.938322 5.960453 48 H 4.611245 3.474523 4.883864 3.352961 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415572 6.412238 0.000000 9 N 9.163847 11.233597 7.634468 0.000000 10 C 1.321539 1.358118 5.706458 9.917907 0.000000 11 C 2.204555 1.320292 5.657972 11.326255 2.085112 12 C 2.428804 3.601962 3.378021 10.060779 3.468266 13 C 3.305005 4.412884 2.977362 10.027330 4.294566 14 C 4.603501 5.899391 2.479623 10.055867 5.724202 15 C 5.738095 6.934032 3.173136 10.363678 6.781966 16 C 4.686623 6.418809 1.304024 8.895303 5.960066 17 C 5.988189 8.017801 2.306477 7.761528 7.304942 18 C 5.204293 7.341538 1.378436 6.864125 6.506952 19 C 8.225926 10.356592 6.488662 1.162745 9.065900 20 C 5.593329 7.834900 2.462649 5.394576 6.807635 21 C 6.496249 8.755443 3.732079 4.832575 7.665765 22 C 7.225828 9.476200 4.877389 3.510010 8.283391 23 C 7.165658 9.366122 5.090868 2.592474 8.126875 24 C 6.352722 8.506449 4.251781 3.512791 7.315796 25 C 5.516348 7.703224 2.870713 4.835626 6.616549 26 C 4.056720 4.393726 4.435152 11.367455 4.687827 27 C 4.439007 4.493815 5.194750 11.540800 4.816637 28 C 5.533279 5.086681 6.544342 12.856701 5.679723 29 C 6.226065 5.563272 7.216732 13.944085 6.361617 30 C 5.960515 5.478274 6.695687 13.811199 6.264120 31 C 4.944571 4.915297 5.369551 12.588756 5.478029 32 H 2.100172 2.150119 6.319119 9.605400 1.081645 33 H 3.233340 2.147391 6.160936 12.276277 3.145220 34 H 3.206449 4.975158 1.942032 8.178850 4.334225 35 H 5.083968 6.146750 3.322943 10.951600 6.147654 36 H 6.854849 8.906509 3.349887 7.715607 8.155464 37 H 6.854229 9.074271 4.072071 5.636174 8.050603 38 H 8.051655 10.284261 5.836268 3.489733 9.077114 39 H 6.624292 8.656991 4.892290 3.495330 7.464824 40 H 5.116370 7.191879 2.522977 5.650662 6.193099 41 H 4.220686 4.536693 4.938847 10.734989 4.603704 42 H 7.176392 6.293408 8.290119 14.946728 7.191815 43 H 6.756020 6.158022 7.454993 14.721715 7.036102 44 H 3.256076 3.965137 4.097908 10.996639 4.117077 45 H 2.505635 4.183676 2.765102 9.240759 3.738089 46 H 5.633489 6.950984 2.992143 9.638406 6.657040 47 H 6.632156 7.925060 3.468090 10.535689 7.739738 48 H 6.093887 6.953586 4.181062 11.328313 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969387 2.523620 1.504073 2.481474 17 C 7.207562 4.788065 4.820378 3.915442 4.674769 18 C 6.663416 4.388050 4.275892 3.671875 4.348124 19 C 10.363187 8.982026 8.942453 8.924289 9.262601 20 C 7.374435 5.370971 5.290828 4.935188 5.478713 21 C 8.360771 6.411564 6.534553 6.147681 6.770327 22 C 9.239605 7.494105 7.602980 7.346222 7.885106 23 C 9.244071 7.690558 7.641195 7.546570 7.933401 24 C 8.359579 6.847486 6.610503 6.601116 6.869911 25 C 7.383583 5.647262 5.354004 5.238790 5.560080 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720878 3.583575 2.533517 3.623670 3.667294 28 C 4.394315 4.725593 3.809221 4.771753 4.661048 29 C 4.718635 5.085633 4.353148 5.125934 5.099754 30 C 4.399865 4.398147 3.851319 4.424138 4.640652 31 C 3.705012 3.113844 2.564702 3.126796 3.619003 32 H 3.129434 4.454286 5.221558 6.625900 7.631911 33 H 1.081144 2.864366 3.580395 4.879150 5.915461 34 H 4.344708 2.648709 1.923963 2.492211 3.091439 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127204 5.746381 5.879663 4.951701 5.673920 37 H 8.601333 6.559638 6.823096 6.313081 7.049336 38 H 10.075653 8.354293 8.564282 8.277805 8.865033 39 H 8.610380 7.307273 6.953781 7.077692 7.211287 40 H 6.835673 5.160719 4.637840 4.613584 4.786195 41 H 3.990222 3.820514 2.723188 3.863752 3.820307 42 H 5.551924 6.133626 5.436981 6.177052 6.064176 43 H 5.055987 5.079276 4.700473 5.098558 5.353196 44 H 2.734002 1.091549 2.188624 2.822703 4.232415 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061653 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714381 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723016 3.030478 2.503265 3.718677 1.402651 22 C 5.979327 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453887 2.424552 25 C 4.160128 3.762911 2.486297 3.720414 1.401997 26 C 3.865437 6.248528 5.762350 10.310594 6.773349 27 C 4.875122 7.242420 6.562526 10.548833 7.383017 28 C 6.130001 8.534820 7.915337 11.885297 8.763145 29 C 6.579082 8.991345 8.559666 12.932994 9.558444 30 C 5.873204 8.218328 7.969410 12.749335 9.103674 31 C 4.531131 6.856137 6.616177 11.506436 7.774180 32 H 6.739199 7.892373 7.007149 8.846621 7.095126 33 H 5.737076 7.636492 7.222892 11.284357 8.080424 34 H 2.451355 4.203046 3.188337 7.116474 3.797052 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607009 2.939209 37 H 4.829261 2.744013 2.729615 4.584263 2.162367 38 H 6.867880 5.072471 4.649563 2.673110 3.408425 39 H 6.186135 5.882500 4.633886 2.675498 3.408149 40 H 3.779935 4.032009 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786038 6.919142 42 H 7.643616 10.058199 9.636311 13.951342 10.629038 43 H 6.517489 8.776759 8.669514 13.641698 9.878477 44 H 3.392990 5.151537 5.020607 9.902079 6.142458 45 H 2.547956 3.918398 3.536910 8.147950 4.488104 46 H 2.767531 4.802916 4.192390 8.574546 5.087294 47 H 2.691521 4.483806 4.393684 9.426450 5.577422 48 H 3.436165 5.707979 5.404845 10.243108 6.527684 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044110 9.088139 9.048107 7.941200 6.728576 27 C 8.712935 9.623850 9.384615 8.164747 7.077433 28 C 10.096319 11.007797 10.744715 9.503106 8.439611 29 C 10.855147 11.866346 11.729833 10.542827 9.397973 30 C 10.334879 11.445733 11.471795 10.379182 9.145854 31 C 8.979940 10.114274 10.201100 9.160482 7.895939 32 H 7.857845 8.307041 8.049441 7.297260 6.790160 33 H 9.097105 10.058962 10.116457 9.211487 8.156612 34 H 5.123371 6.016250 5.864039 4.747877 3.558900 35 H 6.803957 8.074518 8.405415 7.547597 6.172032 36 H 2.933180 4.252975 5.274883 5.285310 4.288616 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266572 9.062863 8.692447 7.421045 6.435011 42 H 11.932665 12.932970 12.767774 11.560248 10.437050 43 H 11.063172 12.226259 12.335520 11.288817 10.022819 44 H 7.105403 8.265390 8.581982 7.805177 6.567953 45 H 5.426046 6.531251 6.837127 6.119643 4.926642 46 H 6.445126 7.430911 7.308505 6.148865 4.919242 47 H 6.777125 7.930991 8.083299 7.115155 5.804343 48 H 7.833741 8.936000 8.936182 7.821964 6.540041 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662987 5.659348 6.498422 7.268855 7.272457 33 H 3.142700 3.632299 4.046980 4.067657 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762481 4.040983 4.999063 5.054663 4.101400 36 H 7.302295 8.318356 9.605453 10.031007 9.213107 37 H 8.343078 9.152899 10.523017 11.167904 10.523266 38 H 10.065592 10.646678 12.032775 12.861869 12.395208 39 H 8.167388 8.206728 9.491401 10.623727 10.601593 40 H 5.910692 6.143536 7.483033 8.490348 8.330067 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917229 4.973655 4.041811 45 H 3.462085 4.492249 5.717551 6.138234 5.431568 46 H 3.323463 3.655326 4.737606 5.442781 5.225396 47 H 4.009567 4.729381 5.642826 5.963886 5.409971 48 H 2.667217 3.192920 3.930890 4.239359 3.851909 31 32 33 34 35 31 C 0.000000 32 H 6.520198 0.000000 33 H 3.129222 4.160563 0.000000 34 H 4.437011 4.965030 4.924306 0.000000 35 H 2.829780 7.123274 4.806228 3.493009 0.000000 36 H 7.853224 8.691316 8.563125 5.244606 5.204531 37 H 9.145352 8.307577 9.275694 5.649984 6.815992 38 H 11.047905 9.056161 10.900423 7.038791 8.943682 39 H 9.459584 7.360560 9.483753 5.034921 8.086721 40 H 7.139283 6.438242 7.566437 2.776297 5.629812 41 H 3.369205 5.305077 4.174125 3.167979 4.521602 42 H 3.390748 8.057237 4.834878 6.932913 6.062099 43 H 2.135870 8.064442 4.148553 6.558733 4.572884 44 H 2.799366 5.152823 2.701390 3.637385 2.573020 45 H 4.103264 4.585096 3.798314 2.551288 3.016211 46 H 4.249008 7.400537 6.235312 2.668209 3.062461 47 H 4.431186 8.584756 6.843714 3.903114 2.516864 48 H 3.068428 7.892883 5.739107 3.761157 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315918 0.000000 38 H 4.714940 2.459012 0.000000 39 H 6.299208 4.958233 4.302894 0.000000 40 H 4.759185 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817449 10.107326 7.361359 5.456700 42 H 11.093872 12.251163 13.933752 11.599950 9.509198 43 H 9.722002 11.168159 13.144420 11.563624 9.248771 44 H 6.043270 7.113500 9.072603 8.321470 6.124827 45 H 4.824398 5.521441 7.348709 6.694344 4.615270 46 H 5.814191 6.882555 8.457420 6.374107 4.037237 47 H 5.374103 6.966531 8.862218 7.532054 5.144491 48 H 6.704056 8.114120 9.926237 8.087122 5.700919 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973434 4.521663 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496243 6.398236 6.060288 4.768122 4.402130 47 H 4.898807 6.878390 5.989541 4.921028 4.819253 48 H 3.556970 5.136668 4.548884 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2733066744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1331 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 4.25D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000836 -0.000000704 2 9 0.000000039 -0.000000069 -0.000000082 3 9 0.000000838 0.000001242 0.000000498 4 8 0.000000211 0.000000299 0.000000117 5 7 -0.000000472 0.000000324 0.000000441 6 7 -0.000000513 0.000000194 0.000000775 7 7 -0.000000798 0.000000592 0.000001005 8 7 0.000000059 -0.000000346 -0.000000284 9 7 -0.000000286 -0.000000342 0.000000005 10 6 -0.000000643 0.000000508 0.000001011 11 6 -0.000000489 0.000000446 0.000000736 12 6 -0.000000359 -0.000000081 0.000000193 13 6 0.000000099 0.000000144 0.000000041 14 6 0.000000241 -0.000000167 -0.000000326 15 6 0.000000643 -0.000000039 -0.000000527 16 6 -0.000000010 -0.000000372 -0.000000472 17 6 -0.000000177 -0.000000885 -0.000000677 18 6 -0.000000124 -0.000000618 -0.000000362 19 6 -0.000000396 -0.000000289 -0.000000192 20 6 -0.000000161 -0.000000524 -0.000000392 21 6 -0.000000408 -0.000000774 -0.000000435 22 6 -0.000000388 -0.000000753 -0.000000322 23 6 -0.000000237 -0.000000426 -0.000000185 24 6 -0.000000050 -0.000000153 -0.000000116 25 6 0.000000035 -0.000000241 -0.000000167 26 6 0.000000276 0.000000361 0.000000119 27 6 0.000000481 0.000000701 0.000000272 28 6 0.000000622 0.000000926 0.000000366 29 6 0.000000592 0.000000817 0.000000297 30 6 0.000000391 0.000000480 0.000000143 31 6 0.000000230 0.000000265 0.000000071 32 1 -0.000000770 0.000000613 0.000001184 33 1 -0.000000415 0.000000382 0.000000767 34 1 0.000000129 0.000000139 0.000000037 35 1 0.000000154 -0.000000309 -0.000000396 36 1 -0.000000343 -0.000001145 -0.000000768 37 1 -0.000000576 -0.000001014 -0.000000501 38 1 -0.000000636 -0.000000919 -0.000000371 39 1 0.000000111 0.000000084 -0.000000017 40 1 0.000000198 -0.000000024 -0.000000170 41 1 0.000000520 0.000000789 0.000000321 42 1 0.000000716 0.000000997 0.000000370 43 1 0.000000341 0.000000386 0.000000099 44 1 -0.000000385 -0.000000157 0.000000160 45 1 -0.000000437 -0.000000219 0.000000140 46 1 0.000000735 0.000000119 -0.000000454 47 1 0.000000736 -0.000000233 -0.000000775 48 1 0.000000778 0.000000126 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001242 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000024 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 74 DE= -7.73D-12 DEPred=-3.14D-12 R= 2.46D+00 Trust test= 2.46D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00162 0.00251 0.00294 0.00340 0.00622 Eigenvalues --- 0.00804 0.00968 0.01418 0.01579 0.01630 Eigenvalues --- 0.01798 0.01887 0.02020 0.02066 0.02069 Eigenvalues --- 0.02129 0.02141 0.02168 0.02177 0.02188 Eigenvalues --- 0.02195 0.02204 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02267 0.02292 0.02361 Eigenvalues --- 0.02408 0.02477 0.02548 0.03106 0.04444 Eigenvalues --- 0.04688 0.04842 0.05128 0.05393 0.05553 Eigenvalues --- 0.05606 0.05951 0.06454 0.06574 0.07266 Eigenvalues --- 0.07351 0.08294 0.08745 0.09649 0.12557 Eigenvalues --- 0.14899 0.15395 0.15834 0.15925 0.15979 Eigenvalues --- 0.15993 0.16001 0.16005 0.16008 0.16016 Eigenvalues --- 0.16099 0.16147 0.16185 0.16772 0.18583 Eigenvalues --- 0.19130 0.19662 0.21141 0.21813 0.22129 Eigenvalues --- 0.22144 0.22895 0.23104 0.23435 0.23702 Eigenvalues --- 0.23915 0.24450 0.24677 0.24838 0.24916 Eigenvalues --- 0.25059 0.25114 0.25234 0.25898 0.26754 Eigenvalues --- 0.27810 0.29254 0.29643 0.30434 0.31191 Eigenvalues --- 0.32087 0.33184 0.34108 0.34452 0.34540 Eigenvalues --- 0.34630 0.34720 0.34823 0.35010 0.35344 Eigenvalues --- 0.35418 0.35464 0.35468 0.35499 0.35524 Eigenvalues --- 0.35685 0.35907 0.36076 0.36278 0.36693 Eigenvalues --- 0.38449 0.39485 0.41399 0.42105 0.42426 Eigenvalues --- 0.42883 0.44467 0.45396 0.45814 0.46404 Eigenvalues --- 0.46706 0.46898 0.47209 0.47676 0.47942 Eigenvalues --- 0.48019 0.49243 0.50276 0.50526 0.51270 Eigenvalues --- 0.52946 0.53526 0.54343 0.55921 0.59146 Eigenvalues --- 0.63451 0.67482 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.04789286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61921993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 -0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 -0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 -0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09317 A50 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 -0.00000 0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A57 2.09451 -0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 -0.00000 0.00000 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2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A79 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A80 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08047 A81 2.08406 -0.00000 0.00000 0.00000 0.00000 2.08406 A82 2.05160 0.00000 0.00000 -0.00000 -0.00000 2.05160 A83 2.14752 -0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14355 0.00000 0.00000 0.00000 0.00000 3.14355 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D2 3.11722 0.00000 0.00000 0.00001 0.00001 3.11722 D3 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D4 -3.10998 -0.00000 0.00000 0.00000 0.00000 -3.10997 D5 1.23881 -0.00000 0.00000 0.00001 0.00001 1.23881 D6 -0.86813 0.00000 0.00000 0.00001 0.00001 -0.86812 D7 -2.96494 -0.00000 0.00000 0.00001 0.00001 -2.96493 D8 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D9 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D10 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 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-0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.361975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962247 7.976464 6.689524 2 9 0 -2.018758 10.803911 2.789789 3 9 0 2.369904 9.382498 -0.061236 4 8 0 1.086283 8.435730 4.455821 5 7 0 1.114144 11.200287 5.100157 6 7 0 2.096282 10.928769 5.985909 7 7 0 2.723659 12.599161 4.592852 8 7 0 -0.483925 7.381193 6.490534 9 7 0 3.759239 4.203520 11.984444 10 6 0 3.034974 11.792293 5.640007 11 6 0 1.507061 12.193475 4.279040 12 6 0 -0.113068 10.439066 5.103834 13 6 0 -0.055375 9.197375 4.170506 14 6 0 -1.348496 8.336350 4.371876 15 6 0 -1.354734 7.108744 3.451424 16 6 0 -1.468035 7.891195 5.803582 17 6 0 -2.180918 7.281042 8.049387 18 6 0 -0.860352 7.035510 7.770727 19 6 0 2.978625 4.687930 11.271727 20 6 0 0.126797 6.442306 8.683740 21 6 0 -0.106221 6.378222 10.065415 22 6 0 0.822700 5.802383 10.916478 23 6 0 2.016645 5.281933 10.396580 24 6 0 2.264901 5.349353 9.019023 25 6 0 1.326699 5.924562 8.176027 26 6 0 0.058439 9.651187 2.719121 27 6 0 1.176159 9.303345 1.958990 28 6 0 1.283463 9.733293 0.644819 29 6 0 0.309816 10.510781 0.036320 30 6 0 -0.809802 10.865618 0.782224 31 6 0 -0.914502 10.434888 2.094896 32 1 0 3.977105 11.845177 6.168730 33 1 0 0.882144 12.584852 3.488361 34 1 0 0.932564 8.015382 5.323116 35 1 0 -2.212059 8.964397 4.134908 36 1 0 -2.730995 7.073129 8.955795 37 1 0 -1.014111 6.798784 10.485705 38 1 0 0.635815 5.759947 11.984141 39 1 0 3.189412 4.948498 8.617304 40 1 0 1.514656 5.971116 7.109258 41 1 0 1.956943 8.699812 2.404504 42 1 0 0.428940 10.828492 -0.993374 43 1 0 -1.603652 11.471427 0.359212 44 1 0 -0.937729 11.093530 4.815579 45 1 0 -0.268810 10.114818 6.134379 46 1 0 -0.466683 6.498849 3.631512 47 1 0 -2.242569 6.497886 3.634922 48 1 0 -1.359688 7.414531 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908418 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646606 4.245612 4.790393 0.000000 5 N 5.434711 3.912799 5.614381 2.838788 0.000000 6 N 5.899144 5.211941 6.247703 3.094594 1.350138 7 N 7.622000 5.381866 5.668563 4.475928 2.191973 8 N 2.556565 5.269367 7.421271 2.778068 4.367202 9 N 9.351451 12.707954 13.185237 9.040822 10.165858 10 C 7.185311 5.885648 6.225239 4.057858 2.081225 11 C 6.600631 4.071874 5.242527 3.785360 1.347234 12 C 4.086153 3.019863 5.827473 2.423163 1.444133 13 C 4.035589 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006844 5.879916 2.438251 3.846703 15 C 3.717839 3.812211 5.601934 2.954364 5.055136 16 C 1.739205 4.227311 7.165881 2.938965 4.255884 17 C 1.715609 6.332478 9.534585 4.992156 5.908965 18 C 2.544082 6.352361 8.791050 4.091284 5.326907 19 C 8.191764 11.589752 12.281921 8.005220 9.163807 20 C 3.984060 7.639743 9.494781 4.771756 6.037823 21 C 4.701903 8.728073 10.849237 6.092860 7.028185 22 C 6.076149 9.956518 11.649947 6.981696 7.940522 23 C 6.766987 10.229369 11.238565 6.790039 7.993342 24 C 6.296932 9.322301 9.936216 5.633620 7.135487 25 C 4.981471 8.000731 8.994338 4.494853 6.110600 26 C 5.262446 2.376660 3.625666 2.355828 3.030439 27 C 6.423782 3.626213 2.347894 2.644806 3.670037 28 C 7.592823 4.080660 1.342358 4.030668 4.693696 29 C 7.835451 3.617979 2.350851 4.943756 5.173472 30 C 6.919280 2.344291 3.608545 4.795290 4.739001 31 C 5.598903 1.355889 4.067402 3.684255 3.705784 32 H 7.961958 6.960737 6.889149 4.786987 3.123184 33 H 6.801766 3.474908 5.006810 4.265309 2.137459 34 H 4.127728 4.785806 5.738136 0.975972 3.197859 35 H 2.839870 2.287033 6.227103 3.355820 4.122443 36 H 2.450607 7.241937 10.614105 6.056241 6.832603 37 H 4.426415 8.733699 11.373878 6.591718 7.273707 38 H 6.774360 10.817784 12.697286 8.002396 8.787225 39 H 7.122346 9.765799 9.780032 5.822532 7.467390 40 H 4.923439 7.382326 7.986549 3.646718 5.616148 41 H 6.563768 4.514629 2.591616 2.244034 3.772165 42 H 8.869112 4.506013 2.593669 5.987582 6.143197 43 H 7.357541 2.554524 4.508830 5.764843 5.471426 44 H 4.162505 2.314375 6.136073 3.360052 2.074263 45 H 3.483582 3.837116 6.773829 2.733710 2.039711 46 H 4.214572 4.653063 5.477048 2.615855 5.172954 47 H 3.469110 4.393881 6.577042 3.938320 5.960454 48 H 4.611259 3.474532 4.883859 3.352955 5.265917 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415588 6.412253 0.000000 9 N 9.163887 11.233648 7.634467 0.000000 10 C 1.321539 1.358118 5.706475 9.917960 0.000000 11 C 2.204555 1.320292 5.657984 11.326294 2.085113 12 C 2.428804 3.601962 3.378027 10.060794 3.468266 13 C 3.305003 4.412886 2.977365 10.027337 4.294566 14 C 4.603502 5.899393 2.479621 10.055865 5.724204 15 C 5.738093 6.934034 3.173126 10.363661 6.781966 16 C 4.686626 6.418809 1.304024 8.895302 5.960069 17 C 5.988180 8.017787 2.306477 7.761525 7.304932 18 C 5.204299 7.341542 1.378436 6.864124 6.506959 19 C 8.225964 10.356638 6.488661 1.162745 9.065949 20 C 5.593346 7.834917 2.462649 5.394575 6.807655 21 C 6.496220 8.755413 3.732074 4.832575 7.665736 22 C 7.225812 9.476185 4.877385 3.510010 8.283376 23 C 7.165691 9.366160 5.090868 2.592474 8.126917 24 C 6.352803 8.506537 4.251785 3.512791 7.315890 25 C 5.516427 7.703306 2.870718 4.835625 6.616636 26 C 4.056714 4.393725 4.435154 11.367462 4.687822 27 C 4.438999 4.493817 5.194751 11.540808 4.816632 28 C 5.533270 5.086682 6.544343 12.856708 5.679716 29 C 6.226057 5.563269 7.216733 13.944093 6.361609 30 C 5.960508 5.478267 6.695687 13.811206 6.264111 31 C 4.944565 4.915291 5.369552 12.588763 5.478022 32 H 2.100172 2.150119 6.319138 9.605463 1.081645 33 H 3.233340 2.147390 6.160946 12.276312 3.145220 34 H 3.206456 4.975172 1.942036 8.178855 4.334236 35 H 5.083971 6.146750 3.322945 10.951601 6.147656 36 H 6.854837 8.906490 3.349886 7.715601 8.155450 37 H 6.854158 9.074195 4.072062 5.636176 8.050529 38 H 8.051613 10.284216 5.836263 3.489734 9.077071 39 H 6.624411 8.657123 4.892295 3.495329 7.464963 40 H 5.116495 7.192007 2.522986 5.650663 6.193236 41 H 4.220678 4.536700 4.938849 10.734997 4.603701 42 H 7.176384 6.293404 8.290120 14.946736 7.191806 43 H 6.756013 6.158013 7.454993 14.721722 7.036093 44 H 3.256078 3.965135 4.097909 10.996653 4.117077 45 H 2.505638 4.183675 2.765109 9.240772 3.738090 46 H 5.633486 6.950990 2.992129 9.638383 6.657042 47 H 6.632156 7.925062 3.468081 10.535669 7.739740 48 H 6.093882 6.953586 4.181053 11.328294 6.997156 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380770 1.554422 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969383 2.523619 1.504073 2.481474 17 C 7.207545 4.788048 4.820372 3.915443 4.674776 18 C 6.663416 4.388046 4.275890 3.671874 4.348121 19 C 10.363222 8.982040 8.942460 8.924287 9.262585 20 C 7.374446 5.370974 5.290829 4.935187 5.478705 21 C 8.360740 6.411535 6.534536 6.147674 6.770326 22 C 9.239587 7.494086 7.602968 7.346217 7.885102 23 C 9.244099 7.690569 7.641200 7.546568 7.933386 24 C 8.359651 6.847527 6.610527 6.601119 6.869889 25 C 7.383651 5.647305 5.354030 5.238794 5.560058 26 C 3.315883 2.517345 1.524932 2.537688 2.999556 27 C 3.720885 3.583576 2.533517 3.623669 3.667294 28 C 4.394321 4.725593 3.809221 4.771752 4.661048 29 C 4.718637 5.085634 4.353148 5.125933 5.099756 30 C 4.399862 4.398148 3.851318 4.424137 4.640656 31 C 3.705008 3.113844 2.564702 3.126795 3.619006 32 H 3.129434 4.454286 5.221557 6.625902 7.631910 33 H 1.081144 2.864366 3.580400 4.879151 5.915466 34 H 4.344721 2.648712 1.923964 2.492210 3.091432 35 H 4.927430 2.742122 2.169523 1.093772 2.155367 36 H 8.127182 5.746362 5.879656 4.951702 5.673929 37 H 8.601260 6.559578 6.823060 6.313068 7.049341 38 H 10.075610 8.354257 8.564260 8.277797 8.865032 39 H 8.610489 7.307337 6.953820 7.077698 7.211258 40 H 6.835783 5.160793 4.637888 4.613592 4.786161 41 H 3.990233 3.820515 2.723188 3.863752 3.820306 42 H 5.551926 6.133627 5.436981 6.177051 6.064178 43 H 5.055981 5.079277 4.700472 5.098557 5.353199 44 H 2.733999 1.091549 2.188624 2.822701 4.232414 45 H 3.304060 1.091520 2.178085 2.726736 4.173004 46 H 6.061660 4.221148 2.782396 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173112 1.093193 48 H 5.880346 4.242619 2.829503 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723012 3.030481 2.503264 3.718677 1.402651 22 C 5.979324 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943372 3.764117 2.453886 2.424551 25 C 4.160130 3.762905 2.486296 3.720413 1.401997 26 C 3.865436 6.248523 5.762349 10.310600 6.773350 27 C 4.875122 7.242418 6.562525 10.548839 7.383019 28 C 6.130000 8.534817 7.915336 11.885303 8.763146 29 C 6.579080 8.991341 8.559664 12.933001 9.558444 30 C 5.873202 8.218322 7.969408 12.749341 9.103674 31 C 4.531128 6.856130 6.616174 11.506442 7.774181 32 H 6.739203 7.892367 7.007159 8.846679 7.095151 33 H 5.737073 7.636472 7.222890 11.284388 8.080432 34 H 2.451356 4.203044 3.188338 7.116480 3.797055 35 H 2.118917 4.261198 4.332078 9.806404 5.702900 36 H 3.492957 1.080457 2.214748 6.607003 2.939206 37 H 4.829253 2.744022 2.729613 4.584264 2.162366 38 H 6.867876 5.072475 4.649563 2.673110 3.408425 39 H 6.186138 5.882493 4.633886 2.675497 3.408149 40 H 3.779939 4.031999 2.685357 4.595207 2.151085 41 H 4.892654 7.141394 6.285173 9.786045 6.919145 42 H 7.643614 10.058195 9.636309 13.951348 10.629039 43 H 6.517486 8.776751 8.669510 13.641704 9.878476 44 H 3.392982 5.151514 5.020598 9.902090 6.142457 45 H 2.547954 3.918380 3.536904 8.147962 4.488106 46 H 2.767529 4.802920 4.192384 8.574524 5.087281 47 H 2.691523 4.483820 4.393683 9.426431 5.577414 48 H 3.436165 5.707986 5.404841 10.243091 6.527675 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044094 9.088127 9.048112 7.941223 6.728599 27 C 8.712919 9.623838 9.384620 8.164771 7.077457 28 C 10.096304 11.007785 10.744720 9.503128 8.439633 29 C 10.855131 11.866335 11.729838 10.542848 9.397994 30 C 10.334863 11.445721 11.471800 10.379203 9.145874 31 C 8.979923 10.114261 10.201104 9.160503 7.895960 32 H 7.857818 8.307029 8.049490 7.297365 6.790256 33 H 9.097074 10.058943 10.116482 9.211552 8.156673 34 H 5.123355 6.016239 5.864044 4.747901 3.558929 35 H 6.803952 8.074515 8.405416 7.547602 6.172038 36 H 2.933187 4.252978 5.274877 5.285299 4.288605 37 H 1.085256 2.133602 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143983 1.084202 41 H 8.266558 9.062852 8.692453 7.421069 6.435037 42 H 11.932649 12.932958 12.767779 11.560269 10.437070 43 H 11.063156 12.226247 12.335524 11.288836 10.022838 44 H 7.105372 8.265368 8.581990 7.805213 6.567989 45 H 5.426014 6.531229 6.837136 6.119683 4.926685 46 H 6.445121 7.430902 7.308485 6.148835 4.919212 47 H 6.777134 7.930994 8.083283 7.115122 5.804310 48 H 7.833738 8.935993 8.936167 7.821942 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662980 5.659340 6.498412 7.268843 7.272446 33 H 3.142707 3.632315 4.046996 4.067668 3.625138 34 H 3.196989 3.610475 4.996079 5.879204 5.637321 35 H 2.762479 4.040980 4.999060 5.054659 4.101397 36 H 7.302289 8.318353 9.605450 10.031003 9.213101 37 H 8.343045 9.152867 10.522986 11.167872 10.523233 38 H 10.065570 10.646657 12.032753 12.861848 12.395186 39 H 8.167425 8.206767 9.491439 10.623764 10.601628 40 H 5.910735 6.143581 7.483074 8.490385 8.330103 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979119 4.917233 4.973659 4.041815 45 H 3.462085 4.492249 5.717551 6.138235 5.431569 46 H 3.323468 3.655332 4.737613 5.442789 5.225404 47 H 4.009567 4.729381 5.642825 5.963885 5.409971 48 H 2.667218 3.192917 3.930887 4.239360 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520189 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965040 4.924319 0.000000 35 H 2.829778 7.123277 4.806225 3.493010 0.000000 36 H 7.853216 8.691305 8.563101 5.244603 5.204531 37 H 9.145318 8.307502 9.275623 5.649954 6.815980 38 H 11.047883 9.056117 10.900380 7.038772 8.943677 39 H 9.459619 7.360717 9.483852 5.034959 8.086730 40 H 7.139320 6.438388 7.566536 2.776357 5.629822 41 H 3.369205 5.305071 4.174143 3.167979 4.521601 42 H 3.390749 8.057225 4.834888 6.932912 6.062095 43 H 2.135870 8.064431 4.148550 6.558733 4.572881 44 H 2.799369 5.152824 2.701386 3.637387 2.573021 45 H 4.103266 4.585097 3.798312 2.551289 3.016218 46 H 4.249015 7.400537 6.235323 2.668199 3.062461 47 H 4.431187 8.584757 6.843717 3.903109 2.516862 48 H 3.068434 7.892877 5.739113 3.761148 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315941 0.000000 38 H 4.714948 2.459014 0.000000 39 H 6.299194 4.958234 4.302894 0.000000 40 H 4.759169 4.298848 4.957968 2.474825 0.000000 41 H 8.218411 8.817419 10.107306 7.361401 5.456748 42 H 11.093868 12.251131 13.933731 11.599986 9.509234 43 H 9.721994 11.168125 13.144398 11.563657 9.248804 44 H 6.043245 7.113438 9.072565 8.321527 6.124890 45 H 4.824377 5.521376 7.348671 6.694406 4.615344 46 H 5.814198 6.882558 8.457416 6.374068 4.037192 47 H 5.374119 6.966555 8.862229 7.532009 5.144437 48 H 6.704066 8.114122 9.926234 8.087095 5.700890 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463440 5.973439 4.521666 0.000000 45 H 4.568171 7.197295 6.080687 1.773292 0.000000 46 H 3.496248 6.398244 6.060295 4.768122 4.402128 47 H 4.898806 6.878389 5.989541 4.921026 4.819254 48 H 3.556964 5.136668 4.548890 4.420033 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2729930342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000015 0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1504. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000126 -0.000000813 -0.000000596 2 9 0.000000025 -0.000000051 -0.000000067 3 9 0.000000766 0.000001261 0.000000539 4 8 0.000000256 0.000000403 -0.000000130 5 7 -0.000000231 -0.000000038 0.000000909 6 7 -0.000000861 0.000000396 0.000000464 7 7 -0.000000410 0.000000748 0.000001050 8 7 -0.000000003 -0.000000269 -0.000000279 9 7 -0.000000342 -0.000000299 -0.000000025 10 6 -0.000000790 0.000000402 0.000001000 11 6 -0.000000636 0.000000340 0.000000738 12 6 -0.000000182 0.000000268 0.000000263 13 6 0.000000150 -0.000000150 0.000000044 14 6 0.000000247 -0.000000186 -0.000000449 15 6 0.000000583 -0.000000037 -0.000000518 16 6 0.000000109 -0.000000543 -0.000000274 17 6 -0.000000222 -0.000000950 -0.000000663 18 6 -0.000000070 -0.000000535 -0.000000566 19 6 -0.000000425 -0.000000276 -0.000000252 20 6 -0.000000189 -0.000000496 -0.000000430 21 6 -0.000000385 -0.000000889 -0.000000260 22 6 -0.000000497 -0.000000706 -0.000000366 23 6 -0.000000129 -0.000000486 -0.000000111 24 6 0.000000027 -0.000000186 0.000000012 25 6 0.000000028 -0.000000117 -0.000000270 26 6 0.000000275 0.000000385 0.000000118 27 6 0.000000460 0.000000705 0.000000312 28 6 0.000000750 0.000000905 0.000000223 29 6 0.000000590 0.000000803 0.000000349 30 6 0.000000336 0.000000510 0.000000196 31 6 0.000000234 0.000000250 -0.000000018 32 1 -0.000000788 0.000000626 0.000001152 33 1 -0.000000492 0.000000441 0.000000655 34 1 0.000000043 0.000000094 0.000000222 35 1 0.000000175 -0.000000257 -0.000000370 36 1 -0.000000420 -0.000001101 -0.000000804 37 1 -0.000000560 -0.000001096 -0.000000498 38 1 -0.000000663 -0.000000944 -0.000000406 39 1 0.000000134 0.000000129 -0.000000056 40 1 0.000000254 -0.000000035 -0.000000135 41 1 0.000000504 0.000000767 0.000000346 42 1 0.000000725 0.000001003 0.000000353 43 1 0.000000355 0.000000392 0.000000079 44 1 -0.000000422 -0.000000184 0.000000191 45 1 -0.000000452 -0.000000225 0.000000050 46 1 0.000000752 0.000000134 -0.000000443 47 1 0.000000750 -0.000000234 -0.000000792 48 1 0.000000763 0.000000141 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000063 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 75 DE= 1.46D-11 DEPred=-9.36D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00137 0.00248 0.00297 0.00338 0.00677 Eigenvalues --- 0.00823 0.00967 0.01395 0.01608 0.01669 Eigenvalues --- 0.01798 0.01887 0.02022 0.02065 0.02069 Eigenvalues --- 0.02129 0.02141 0.02168 0.02176 0.02186 Eigenvalues --- 0.02196 0.02205 0.02210 0.02226 0.02234 Eigenvalues --- 0.02250 0.02258 0.02266 0.02293 0.02376 Eigenvalues --- 0.02418 0.02473 0.02550 0.03112 0.04376 Eigenvalues --- 0.04691 0.04815 0.05170 0.05402 0.05557 Eigenvalues --- 0.05613 0.05977 0.06497 0.06650 0.07379 Eigenvalues --- 0.07404 0.08292 0.08760 0.09622 0.12599 Eigenvalues --- 0.14886 0.15467 0.15866 0.15923 0.15977 Eigenvalues --- 0.15994 0.16001 0.16006 0.16008 0.16019 Eigenvalues --- 0.16094 0.16140 0.16194 0.16749 0.18615 Eigenvalues --- 0.19136 0.19978 0.21208 0.21728 0.21998 Eigenvalues --- 0.22189 0.22941 0.23068 0.23500 0.23710 Eigenvalues --- 0.23925 0.24600 0.24750 0.24825 0.24954 Eigenvalues --- 0.25073 0.25139 0.25285 0.25905 0.26755 Eigenvalues --- 0.27823 0.29249 0.29776 0.30584 0.31300 Eigenvalues --- 0.32001 0.33171 0.34085 0.34449 0.34539 Eigenvalues --- 0.34627 0.34689 0.34817 0.35047 0.35345 Eigenvalues --- 0.35418 0.35467 0.35471 0.35500 0.35528 Eigenvalues --- 0.35691 0.35912 0.36090 0.36267 0.36735 Eigenvalues --- 0.38447 0.39518 0.41293 0.41889 0.42477 Eigenvalues --- 0.42984 0.44447 0.45401 0.46018 0.46536 Eigenvalues --- 0.46783 0.46903 0.47181 0.47687 0.47945 Eigenvalues --- 0.48031 0.49208 0.50478 0.50639 0.51517 Eigenvalues --- 0.53355 0.53574 0.54488 0.56007 0.59238 Eigenvalues --- 0.63739 0.67952 1.26375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.87918444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24823 0.75177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28662 0.00000 -0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 -0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 -0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 -0.00000 0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93743 R19 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 -0.00000 0.00000 2.59232 R30 2.04177 0.00000 -0.00000 0.00000 -0.00000 2.04177 R31 2.77729 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 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.946488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962254 7.976453 6.689523 2 9 0 -2.018756 10.803919 2.789791 3 9 0 2.369895 9.382486 -0.061241 4 8 0 1.086277 8.435723 4.455818 5 7 0 1.114156 11.200277 5.100157 6 7 0 2.096289 10.928755 5.985912 7 7 0 2.723684 12.599136 4.592850 8 7 0 -0.483928 7.381200 6.490537 9 7 0 3.759250 4.203547 11.984447 10 6 0 3.034989 11.792270 5.640008 11 6 0 1.507083 12.193459 4.279037 12 6 0 -0.113062 10.439066 5.103833 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348503 8.336356 4.371879 15 6 0 -1.354752 7.108752 3.451424 16 6 0 -1.468040 7.891198 5.803584 17 6 0 -2.180925 7.281030 8.049384 18 6 0 -0.860356 7.035509 7.770727 19 6 0 2.978635 4.687952 11.271730 20 6 0 0.126796 6.442309 8.683741 21 6 0 -0.106243 6.378183 10.065410 22 6 0 0.822682 5.802350 10.916474 23 6 0 2.016651 5.281948 10.396582 24 6 0 2.264926 5.349410 9.019031 25 6 0 1.326721 5.924612 8.176035 26 6 0 0.058435 9.651185 2.719120 27 6 0 1.176152 9.303338 1.958987 28 6 0 1.283457 9.733286 0.644816 29 6 0 0.309813 10.510779 0.036319 30 6 0 -0.809802 10.865622 0.782225 31 6 0 -0.914503 10.434891 2.094897 32 1 0 3.977120 11.845148 6.168734 33 1 0 0.882170 12.584838 3.488354 34 1 0 0.932558 8.015380 5.323115 35 1 0 -2.212063 8.964409 4.134915 36 1 0 -2.731004 7.073112 8.955790 37 1 0 -1.014152 6.798705 10.485698 38 1 0 0.635781 5.759881 11.984133 39 1 0 3.189455 4.948593 8.617316 40 1 0 1.514694 5.971198 7.109269 41 1 0 1.956934 8.699801 2.404500 42 1 0 0.428937 10.828491 -0.993375 43 1 0 -1.603650 11.471436 0.359215 44 1 0 -0.937719 11.093535 4.815578 45 1 0 -0.268807 10.114819 6.134378 46 1 0 -0.466703 6.498853 3.631505 47 1 0 -2.242589 6.497898 3.634925 48 1 0 -1.359712 7.414542 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908428 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434726 3.912802 5.614381 2.838786 0.000000 6 N 5.899154 5.211944 6.247709 3.094595 1.350138 7 N 7.622016 5.381873 5.668560 4.475923 2.191973 8 N 2.556564 5.269367 7.421270 2.778065 4.367193 9 N 9.351453 12.707949 13.185232 9.040817 10.165835 10 C 7.185323 5.885653 6.225243 4.057856 2.081225 11 C 6.600648 4.071880 5.242521 3.785354 1.347234 12 C 4.086169 3.019864 5.827472 2.423163 1.444133 13 C 4.035595 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717830 3.812207 5.601935 2.954366 5.055136 16 C 1.739205 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332485 9.534586 4.992158 5.908976 18 C 2.544082 6.352364 8.791050 4.091284 5.326907 19 C 8.191765 11.589747 12.281915 8.005215 9.163786 20 C 3.984060 7.639743 9.494780 4.771754 6.037815 21 C 4.701902 8.728086 10.849247 6.092873 7.028208 22 C 6.076149 9.956527 11.649956 6.981706 7.940536 23 C 6.766989 10.229366 11.238561 6.790035 7.993324 24 C 6.296934 9.322287 9.936199 5.633601 7.135439 25 C 4.981473 8.000717 8.994321 4.494831 6.110552 26 C 5.262451 2.376660 3.625666 2.355828 3.030440 27 C 6.423784 3.626213 2.347894 2.644805 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835455 3.617979 2.350851 4.943756 5.173474 30 C 6.919286 2.344291 3.608545 4.795290 4.739003 31 C 5.598910 1.355889 4.067402 3.684256 3.705787 32 H 7.961968 6.960742 6.889156 4.786986 3.123184 33 H 6.801786 3.474914 5.006796 4.265301 2.137459 34 H 4.127729 4.785806 5.738136 0.975973 3.197852 35 H 2.839871 2.287034 6.227106 3.355820 4.122442 36 H 2.450606 7.241945 10.614105 6.056244 6.832617 37 H 4.426414 8.733725 11.373901 6.591744 7.273760 38 H 6.774359 10.817800 12.697301 8.002413 8.787257 39 H 7.122349 9.765775 9.780002 5.822500 7.467318 40 H 4.923444 7.382300 7.986518 3.646674 5.616069 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869116 4.506013 2.593669 5.987582 6.143198 43 H 7.357548 2.554524 4.508830 5.764843 5.471429 44 H 4.162526 2.314374 6.136070 3.360052 2.074263 45 H 3.483598 3.837114 6.773829 2.733712 2.039710 46 H 4.214564 4.653057 5.477043 2.615856 5.172953 47 H 3.469094 4.393879 6.577043 3.938321 5.960454 48 H 4.611249 3.474525 4.883864 3.352960 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415576 6.412242 0.000000 9 N 9.163858 11.233611 7.634467 0.000000 10 C 1.321539 1.358118 5.706462 9.917922 0.000000 11 C 2.204555 1.320292 5.657976 11.326266 2.085112 12 C 2.428804 3.601962 3.378022 10.060783 3.468266 13 C 3.305004 4.412884 2.977363 10.027332 4.294566 14 C 4.603501 5.899392 2.479622 10.055867 5.724202 15 C 5.738095 6.934032 3.173133 10.363674 6.781966 16 C 4.686624 6.418809 1.304024 8.895302 5.960067 17 C 5.988187 8.017797 2.306477 7.761527 7.304939 18 C 5.204295 7.341539 1.378436 6.864125 6.506954 19 C 8.225936 10.356605 6.488661 1.162745 9.065914 20 C 5.593334 7.834905 2.462649 5.394575 6.807641 21 C 6.496242 8.755436 3.732078 4.832575 7.665759 22 C 7.225825 9.476198 4.877388 3.510010 8.283389 23 C 7.165667 9.366132 5.090868 2.592474 8.126887 24 C 6.352743 8.506472 4.251782 3.512791 7.315821 25 C 5.516368 7.703245 2.870714 4.835625 6.616571 26 C 4.056718 4.393726 4.435153 11.367457 4.687825 27 C 4.439004 4.493815 5.194750 11.540802 4.816635 28 C 5.533276 5.086681 6.544343 12.856703 5.679720 29 C 6.226062 5.563271 7.216732 13.944087 6.361614 30 C 5.960513 5.478272 6.695687 13.811201 6.264117 31 C 4.944569 4.915295 5.369551 12.588758 5.478027 32 H 2.100172 2.150119 6.319124 9.605417 1.081645 33 H 3.233340 2.147391 6.160939 12.276287 3.145220 34 H 3.206451 4.975163 1.942033 8.178851 4.334229 35 H 5.083968 6.146750 3.322944 10.951600 6.147654 36 H 6.854846 8.906503 3.349886 7.715606 8.155460 37 H 6.854213 9.074253 4.072069 5.636175 8.050586 38 H 8.051646 10.284251 5.836267 3.489733 9.077105 39 H 6.624322 8.657025 4.892291 3.495330 7.464860 40 H 5.116401 7.191911 2.522980 5.650662 6.193134 41 H 4.220683 4.536695 4.938848 10.734991 4.603703 42 H 7.176389 6.293406 8.290120 14.946730 7.191811 43 H 6.756017 6.158019 7.454993 14.721717 7.036099 44 H 3.256077 3.965136 4.097908 10.996642 4.117077 45 H 2.505636 4.183675 2.765104 9.240762 3.738089 46 H 5.633488 6.950986 2.992140 9.638400 6.657041 47 H 6.632156 7.925061 3.468087 10.535684 7.739739 48 H 6.093886 6.953586 4.181060 11.328308 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380768 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893155 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523619 1.504073 2.481474 17 C 7.207557 4.788060 4.820376 3.915442 4.674771 18 C 6.663416 4.388049 4.275891 3.671875 4.348124 19 C 10.363197 8.982029 8.942455 8.924288 9.262597 20 C 7.374438 5.370972 5.290828 4.935188 5.478711 21 C 8.360764 6.411558 6.534549 6.147679 6.770327 22 C 9.239602 7.494101 7.602977 7.346221 7.885105 23 C 9.244079 7.690561 7.641197 7.546570 7.933397 24 C 8.359598 6.847496 6.610509 6.601117 6.869906 25 C 7.383601 5.647273 5.354010 5.238791 5.560075 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720880 3.583575 2.533517 3.623670 3.667294 28 C 4.394316 4.725593 3.809221 4.771753 4.661048 29 C 4.718635 5.085633 4.353148 5.125934 5.099755 30 C 4.399864 4.398147 3.851319 4.424138 4.640653 31 C 3.705011 3.113844 2.564702 3.126796 3.619003 32 H 3.129434 4.454286 5.221558 6.625901 7.631911 33 H 1.081144 2.864366 3.580397 4.879151 5.915462 34 H 4.344712 2.648710 1.923963 2.492211 3.091438 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127198 5.746376 5.879661 4.951701 5.673922 37 H 8.601316 6.559623 6.823087 6.313078 7.049337 38 H 10.075644 8.354284 8.564276 8.277803 8.865032 39 H 8.610408 7.307289 6.953791 7.077693 7.211279 40 H 6.835701 5.160738 4.637852 4.613586 4.786187 41 H 3.990226 3.820514 2.723187 3.863752 3.820307 42 H 5.551924 6.133626 5.436981 6.177052 6.064177 43 H 5.055985 5.079276 4.700473 5.098558 5.353197 44 H 2.734001 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061655 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723015 3.030478 2.503265 3.718676 1.402651 22 C 5.979326 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543900 4.943376 3.764118 2.453886 2.424551 25 C 4.160129 3.762909 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310596 6.773349 27 C 4.875122 7.242419 6.562526 10.548834 7.383018 28 C 6.130001 8.534819 7.915336 11.885298 8.763145 29 C 6.579081 8.991344 8.559665 12.932996 9.558444 30 C 5.873204 8.218326 7.969410 12.749336 9.103674 31 C 4.531130 6.856135 6.616176 11.506437 7.774180 32 H 6.739200 7.892372 7.007152 8.846637 7.095133 33 H 5.737075 7.636486 7.222892 11.284365 8.080426 34 H 2.451355 4.203045 3.188337 7.116475 3.797053 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607007 2.939208 37 H 4.829260 2.744015 2.729614 4.584263 2.162367 38 H 6.867879 5.072472 4.649563 2.673110 3.408425 39 H 6.186136 5.882498 4.633886 2.675498 3.408149 40 H 3.779936 4.032006 2.685358 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786039 6.919143 42 H 7.643616 10.058198 9.636311 13.951343 10.629038 43 H 6.517488 8.776757 8.669513 13.641700 9.878476 44 H 3.392987 5.151531 5.020605 9.902082 6.142458 45 H 2.547956 3.918393 3.536908 8.147953 4.488104 46 H 2.767531 4.802918 4.192389 8.574541 5.087291 47 H 2.691522 4.483810 4.393683 9.426445 5.577420 48 H 3.436165 5.707981 5.404844 10.243104 6.527682 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044106 9.088136 9.048108 7.941206 6.728582 27 C 8.712931 9.623847 9.384616 8.164753 7.077439 28 C 10.096315 11.007794 10.744716 9.503111 8.439616 29 C 10.855143 11.866343 11.729834 10.542832 9.397978 30 C 10.334875 11.445730 11.471796 10.379187 9.145859 31 C 8.979936 10.114271 10.201101 9.160487 7.895944 32 H 7.857839 8.307040 8.049455 7.297288 6.790185 33 H 9.097098 10.058958 10.116464 9.211504 8.156628 34 H 5.123367 6.016248 5.864040 4.747883 3.558908 35 H 6.803956 8.074517 8.405415 7.547598 6.172034 36 H 2.933182 4.252976 5.274882 5.285307 4.288613 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266568 9.062861 8.692448 7.421051 6.435017 42 H 11.932661 12.932967 12.767775 11.560253 10.437055 43 H 11.063168 12.226256 12.335521 11.288822 10.022824 44 H 7.105396 8.265385 8.581984 7.805186 6.567962 45 H 5.426038 6.531246 6.837129 6.119653 4.926652 46 H 6.445125 7.430909 7.308500 6.148858 4.919235 47 H 6.777127 7.930991 8.083295 7.115146 5.804335 48 H 7.833741 8.935998 8.936179 7.821959 6.540036 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662985 5.659345 6.498419 7.268851 7.272453 33 H 3.142702 3.632304 4.046985 4.067660 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302293 8.318355 9.605452 10.031006 9.213106 37 H 8.343070 9.152891 10.523010 11.167896 10.523258 38 H 10.065587 10.646673 12.032769 12.861864 12.395203 39 H 8.167397 8.206737 9.491411 10.623736 10.601601 40 H 5.910703 6.143547 7.483043 8.490357 8.330076 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492249 5.717551 6.138234 5.431568 46 H 3.323464 3.655328 4.737608 5.442783 5.225398 47 H 4.009567 4.729382 5.642826 5.963886 5.409971 48 H 2.667217 3.192920 3.930890 4.239360 3.851910 31 32 33 34 35 31 C 0.000000 32 H 6.520195 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965033 4.924310 0.000000 35 H 2.829780 7.123275 4.806227 3.493009 0.000000 36 H 7.853222 8.691313 8.563118 5.244605 5.204531 37 H 9.145344 8.307560 9.275677 5.649977 6.815989 38 H 11.047900 9.056152 10.900412 7.038786 8.943681 39 H 9.459593 7.360600 9.483778 5.034931 8.086723 40 H 7.139292 6.438279 7.566462 2.776312 5.629814 41 H 3.369205 5.305075 4.174131 3.167979 4.521602 42 H 3.390748 8.057233 4.834881 6.932913 6.062099 43 H 2.135870 8.064438 4.148552 6.558733 4.572883 44 H 2.799367 5.152823 2.701388 3.637385 2.573020 45 H 4.103264 4.585096 3.798313 2.551288 3.016212 46 H 4.249010 7.400537 6.235315 2.668207 3.062461 47 H 4.431187 8.584756 6.843715 3.903113 2.516863 48 H 3.068430 7.892881 5.739109 3.761155 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315923 0.000000 38 H 4.714942 2.459012 0.000000 39 H 6.299205 4.958233 4.302894 0.000000 40 H 4.759182 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817441 10.107321 7.361369 5.456712 42 H 11.093871 12.251155 13.933747 11.599959 9.509207 43 H 9.722000 11.168150 13.144414 11.563632 9.248780 44 H 6.043263 7.113485 9.072593 8.321484 6.124842 45 H 4.824392 5.521425 7.348700 6.694359 4.615288 46 H 5.814194 6.882556 8.457420 6.374097 4.037227 47 H 5.374107 6.966537 8.862220 7.532043 5.144478 48 H 6.704059 8.114120 9.926237 8.087116 5.700912 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973435 4.521664 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398238 6.060289 4.768122 4.402130 47 H 4.898807 6.878390 5.989541 4.921027 4.819253 48 H 3.556969 5.136668 4.548885 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732375879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000012 -0.000010 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2795 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000062 -0.000000839 -0.000000718 2 9 0.000000042 -0.000000065 -0.000000085 3 9 0.000000839 0.000001243 0.000000497 4 8 0.000000192 0.000000304 0.000000111 5 7 -0.000000505 0.000000316 0.000000396 6 7 -0.000000499 0.000000199 0.000000817 7 7 -0.000000815 0.000000574 0.000000990 8 7 0.000000071 -0.000000347 -0.000000292 9 7 -0.000000273 -0.000000346 0.000000014 10 6 -0.000000647 0.000000529 0.000000987 11 6 -0.000000412 0.000000484 0.000000776 12 6 -0.000000397 -0.000000091 0.000000201 13 6 0.000000111 0.000000114 0.000000015 14 6 0.000000242 -0.000000162 -0.000000314 15 6 0.000000643 -0.000000033 -0.000000533 16 6 -0.000000056 -0.000000353 -0.000000500 17 6 -0.000000177 -0.000000895 -0.000000664 18 6 -0.000000122 -0.000000626 -0.000000316 19 6 -0.000000426 -0.000000277 -0.000000208 20 6 -0.000000152 -0.000000524 -0.000000438 21 6 -0.000000409 -0.000000777 -0.000000421 22 6 -0.000000389 -0.000000752 -0.000000317 23 6 -0.000000198 -0.000000442 -0.000000201 24 6 -0.000000053 -0.000000159 -0.000000090 25 6 0.000000024 -0.000000231 -0.000000149 26 6 0.000000285 0.000000361 0.000000109 27 6 0.000000474 0.000000706 0.000000272 28 6 0.000000625 0.000000916 0.000000380 29 6 0.000000599 0.000000817 0.000000290 30 6 0.000000382 0.000000485 0.000000143 31 6 0.000000231 0.000000254 0.000000087 32 1 -0.000000789 0.000000611 0.000001172 33 1 -0.000000415 0.000000373 0.000000775 34 1 0.000000129 0.000000138 0.000000041 35 1 0.000000164 -0.000000311 -0.000000390 36 1 -0.000000357 -0.000001135 -0.000000771 37 1 -0.000000578 -0.000001012 -0.000000495 38 1 -0.000000640 -0.000000911 -0.000000369 39 1 0.000000104 0.000000085 -0.000000023 40 1 0.000000201 -0.000000029 -0.000000178 41 1 0.000000516 0.000000793 0.000000316 42 1 0.000000713 0.000000999 0.000000368 43 1 0.000000341 0.000000388 0.000000092 44 1 -0.000000376 -0.000000154 0.000000163 45 1 -0.000000430 -0.000000224 0.000000152 46 1 0.000000737 0.000000116 -0.000000452 47 1 0.000000737 -0.000000233 -0.000000776 48 1 0.000000776 0.000000126 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001243 RMS 0.000000496 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 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 76 DE= 5.91D-12 DEPred=-2.95D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00168 0.00256 0.00296 0.00342 0.00613 Eigenvalues --- 0.00803 0.00966 0.01422 0.01570 0.01625 Eigenvalues --- 0.01798 0.01886 0.02015 0.02066 0.02068 Eigenvalues --- 0.02129 0.02141 0.02164 0.02176 0.02188 Eigenvalues --- 0.02194 0.02203 0.02209 0.02226 0.02233 Eigenvalues --- 0.02250 0.02255 0.02267 0.02296 0.02362 Eigenvalues --- 0.02408 0.02478 0.02549 0.03092 0.04441 Eigenvalues --- 0.04682 0.04813 0.05066 0.05352 0.05540 Eigenvalues --- 0.05603 0.05914 0.06450 0.06574 0.07277 Eigenvalues --- 0.07379 0.08282 0.08701 0.09658 0.12452 Eigenvalues --- 0.14454 0.15316 0.15787 0.15924 0.15973 Eigenvalues --- 0.15993 0.16000 0.16005 0.16008 0.16018 Eigenvalues --- 0.16099 0.16138 0.16182 0.16763 0.18349 Eigenvalues --- 0.19076 0.19408 0.21133 0.21610 0.22086 Eigenvalues --- 0.22204 0.22773 0.23091 0.23388 0.23699 Eigenvalues --- 0.23919 0.24588 0.24648 0.24811 0.24901 Eigenvalues --- 0.25058 0.25101 0.25238 0.25910 0.26818 Eigenvalues --- 0.27744 0.29208 0.29591 0.30470 0.31165 Eigenvalues --- 0.32079 0.33183 0.34154 0.34448 0.34535 Eigenvalues --- 0.34635 0.34689 0.34823 0.35015 0.35346 Eigenvalues --- 0.35418 0.35467 0.35472 0.35498 0.35525 Eigenvalues --- 0.35680 0.35906 0.36074 0.36353 0.36650 Eigenvalues --- 0.38479 0.39436 0.41260 0.41934 0.42443 Eigenvalues --- 0.42913 0.44460 0.45389 0.45856 0.46259 Eigenvalues --- 0.46621 0.46902 0.47056 0.47683 0.47958 Eigenvalues --- 0.48028 0.49141 0.49266 0.50666 0.51026 Eigenvalues --- 0.53041 0.53511 0.54335 0.55845 0.59115 Eigenvalues --- 0.63400 0.67365 1.26341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.37312390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73742 0.26258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 -0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 -0.00000 0.00000 2.72902 R10 2.49735 0.00000 -0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 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-3.13423 0.00000 -0.00000 0.00000 -0.00000 -3.13423 D99 3.13837 -0.00000 -0.00000 -0.00000 -0.00000 3.13837 D100 0.00437 0.00000 -0.00000 0.00000 -0.00000 0.00437 D101 -3.12671 0.00000 -0.00000 0.00000 0.00000 -3.12671 D102 0.01139 0.00000 -0.00000 0.00000 -0.00000 0.01139 D103 -0.00059 0.00000 -0.00000 0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D105 -0.01281 -0.00000 0.00000 -0.00000 0.00000 -0.01281 D106 3.12641 -0.00000 0.00000 -0.00000 -0.00000 3.12641 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D109 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D111 0.00385 0.00000 0.00000 -0.00000 0.00000 0.00385 D112 -3.13796 0.00000 -0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D115 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D117 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D118 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 -0.00000 0.00000 0.00000 -3.14091 D120 0.00164 0.00000 -0.00000 0.00000 0.00000 0.00164 D121 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 -0.00000 0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.905970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962252 7.976456 6.689524 2 9 0 -2.018756 10.803917 2.789790 3 9 0 2.369898 9.382490 -0.061239 4 8 0 1.086278 8.435725 4.455819 5 7 0 1.114153 11.200280 5.100157 6 7 0 2.096287 10.928759 5.985911 7 7 0 2.723676 12.599143 4.592850 8 7 0 -0.483927 7.381198 6.490537 9 7 0 3.759247 4.203539 11.984446 10 6 0 3.034985 11.792277 5.640007 11 6 0 1.507076 12.193463 4.279037 12 6 0 -0.113064 10.439066 5.103833 13 6 0 -0.055377 9.197373 4.170505 14 6 0 -1.348501 8.336354 4.371878 15 6 0 -1.354747 7.108750 3.451424 16 6 0 -1.468039 7.891197 5.803583 17 6 0 -2.180923 7.281034 8.049386 18 6 0 -0.860355 7.035509 7.770728 19 6 0 2.978632 4.687945 11.271729 20 6 0 0.126796 6.442308 8.683741 21 6 0 -0.106237 6.378193 10.065412 22 6 0 0.822688 5.802359 10.916475 23 6 0 2.016649 5.281944 10.396581 24 6 0 2.264919 5.349394 9.019028 25 6 0 1.326715 5.924598 8.176033 26 6 0 0.058436 9.651185 2.719120 27 6 0 1.176154 9.303339 1.958988 28 6 0 1.283460 9.733288 0.644817 29 6 0 0.309815 10.510780 0.036320 30 6 0 -0.809802 10.865621 0.782224 31 6 0 -0.914503 10.434890 2.094897 32 1 0 3.977115 11.845157 6.168733 33 1 0 0.882162 12.584841 3.488356 34 1 0 0.932559 8.015380 5.323115 35 1 0 -2.212061 8.964406 4.134914 36 1 0 -2.731001 7.073118 8.955792 37 1 0 -1.014140 6.798727 10.485700 38 1 0 0.635790 5.759899 11.984135 39 1 0 3.189443 4.948566 8.617313 40 1 0 1.514684 5.971175 7.109266 41 1 0 1.956936 8.699804 2.404502 42 1 0 0.428939 10.828492 -0.993374 43 1 0 -1.603650 11.471433 0.359214 44 1 0 -0.937722 11.093533 4.815578 45 1 0 -0.268807 10.114819 6.134379 46 1 0 -0.466698 6.498852 3.631506 47 1 0 -2.242584 6.497894 3.634925 48 1 0 -1.359706 7.414539 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908425 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646608 4.245612 4.790392 0.000000 5 N 5.434722 3.912801 5.614380 2.838787 0.000000 6 N 5.899151 5.211943 6.247706 3.094596 1.350138 7 N 7.622011 5.381871 5.668560 4.475925 2.191973 8 N 2.556564 5.269367 7.421271 2.778066 4.367196 9 N 9.351452 12.707950 13.185233 9.040818 10.165842 10 C 7.185320 5.885651 6.225241 4.057857 2.081225 11 C 6.600643 4.071878 5.242522 3.785356 1.347234 12 C 4.086164 3.019864 5.827472 2.423163 1.444133 13 C 4.035593 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846703 15 C 3.717833 3.812207 5.601935 2.954366 5.055136 16 C 1.739205 4.227313 7.165882 2.938965 4.255884 17 C 1.715608 6.332483 9.534586 4.992157 5.908973 18 C 2.544082 6.352364 8.791050 4.091284 5.326907 19 C 8.191765 11.589749 12.281916 8.005216 9.163792 20 C 3.984060 7.639743 9.494780 4.771754 6.037817 21 C 4.701903 8.728083 10.849244 6.092870 7.028202 22 C 6.076149 9.956525 11.649953 6.981703 7.940532 23 C 6.766988 10.229367 11.238562 6.790036 7.993329 24 C 6.296933 9.322291 9.936204 5.633606 7.135453 25 C 4.981473 8.000721 8.994326 4.494837 6.110565 26 C 5.262450 2.376660 3.625666 2.355828 3.030440 27 C 6.423784 3.626213 2.347894 2.644805 3.670037 28 C 7.592826 4.080660 1.342357 4.030668 4.693696 29 C 7.835454 3.617979 2.350851 4.943756 5.173472 30 C 6.919285 2.344291 3.608545 4.795290 4.739002 31 C 5.598908 1.355889 4.067402 3.684256 3.705786 32 H 7.961965 6.960741 6.889153 4.786987 3.123184 33 H 6.801780 3.474912 5.006799 4.265304 2.137459 34 H 4.127729 4.785806 5.738136 0.975973 3.197854 35 H 2.839871 2.287033 6.227106 3.355820 4.122442 36 H 2.450606 7.241943 10.614105 6.056243 6.832613 37 H 4.426414 8.733718 11.373895 6.591737 7.273746 38 H 6.774359 10.817796 12.697296 8.002408 8.787248 39 H 7.122348 9.765781 9.780010 5.822509 7.467338 40 H 4.923443 7.382307 7.986527 3.646686 5.616091 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869115 4.506013 2.593669 5.987582 6.143197 43 H 7.357547 2.554524 4.508830 5.764843 5.471427 44 H 4.162519 2.314375 6.136071 3.360052 2.074263 45 H 3.483593 3.837115 6.773829 2.733711 2.039711 46 H 4.214567 4.653058 5.477044 2.615856 5.172953 47 H 3.469099 4.393880 6.577044 3.938321 5.960454 48 H 4.611251 3.474526 4.883864 3.352959 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415580 6.412245 0.000000 9 N 9.163867 11.233622 7.634467 0.000000 10 C 1.321539 1.358118 5.706467 9.917933 0.000000 11 C 2.204555 1.320292 5.657978 11.326274 2.085112 12 C 2.428804 3.601962 3.378024 10.060786 3.468266 13 C 3.305004 4.412885 2.977363 10.027333 4.294566 14 C 4.603502 5.899392 2.479622 10.055866 5.724203 15 C 5.738095 6.934033 3.173132 10.363670 6.781967 16 C 4.686625 6.418809 1.304024 8.895302 5.960068 17 C 5.988185 8.017794 2.306477 7.761526 7.304937 18 C 5.204296 7.341540 1.378436 6.864124 6.506956 19 C 8.225944 10.356615 6.488661 1.162745 9.065924 20 C 5.593338 7.834909 2.462649 5.394575 6.807646 21 C 6.496237 8.755430 3.732077 4.832575 7.665753 22 C 7.225822 9.476195 4.877387 3.510010 8.283386 23 C 7.165674 9.366141 5.090868 2.592473 8.126896 24 C 6.352760 8.506491 4.251783 3.512791 7.315841 25 C 5.516385 7.703262 2.870715 4.835625 6.616590 26 C 4.056717 4.393726 4.435153 11.367458 4.687824 27 C 4.439002 4.493816 5.194751 11.540803 4.816634 28 C 5.533274 5.086680 6.544343 12.856704 5.679718 29 C 6.226060 5.563269 7.216733 13.944088 6.361612 30 C 5.960511 5.478269 6.695687 13.811202 6.264115 31 C 4.944568 4.915294 5.369551 12.588759 5.478025 32 H 2.100172 2.150119 6.319129 9.605431 1.081645 33 H 3.233340 2.147391 6.160941 12.276294 3.145220 34 H 3.206453 4.975166 1.942034 8.178852 4.334231 35 H 5.083969 6.146749 3.322944 10.951600 6.147654 36 H 6.854844 8.906499 3.349886 7.715605 8.155457 37 H 6.854198 9.074237 4.072067 5.636175 8.050571 38 H 8.051637 10.284242 5.836266 3.489733 9.077096 39 H 6.624347 8.657053 4.892292 3.495330 7.464890 40 H 5.116428 7.191939 2.522982 5.650662 6.193163 41 H 4.220682 4.536696 4.938848 10.734992 4.603702 42 H 7.176387 6.293404 8.290120 14.946731 7.191809 43 H 6.756016 6.158016 7.454993 14.721718 7.036097 44 H 3.256077 3.965136 4.097908 10.996645 4.117077 45 H 2.505637 4.183675 2.765105 9.240765 3.738089 46 H 5.633488 6.950987 2.992137 9.638396 6.657042 47 H 6.632156 7.925061 3.468086 10.535680 7.739740 48 H 6.093886 6.953587 4.181059 11.328305 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380768 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893156 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969385 2.523619 1.504073 2.481474 17 C 7.207553 4.788057 4.820375 3.915443 4.674773 18 C 6.663416 4.388048 4.275891 3.671875 4.348123 19 C 10.363204 8.982032 8.942456 8.924288 9.262594 20 C 7.374440 5.370972 5.290828 4.935187 5.478710 21 C 8.360758 6.411551 6.534545 6.147678 6.770327 22 C 9.239598 7.494096 7.602975 7.346220 7.885104 23 C 9.244085 7.690563 7.641197 7.546569 7.933395 24 C 8.359613 6.847504 6.610514 6.601117 6.869901 25 C 7.383615 5.647282 5.354016 5.238792 5.560071 26 C 3.315882 2.517345 1.524932 2.537688 2.999556 27 C 3.720881 3.583575 2.533517 3.623670 3.667295 28 C 4.394317 4.725593 3.809221 4.771753 4.661049 29 C 4.718635 5.085633 4.353148 5.125934 5.099756 30 C 4.399863 4.398147 3.851319 4.424138 4.640654 31 C 3.705009 3.113844 2.564702 3.126796 3.619004 32 H 3.129434 4.454286 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580398 4.879150 5.915463 34 H 4.344715 2.648710 1.923964 2.492211 3.091437 35 H 4.927430 2.742120 2.169522 1.093772 2.155367 36 H 8.127193 5.746372 5.879659 4.951701 5.673924 37 H 8.601301 6.559611 6.823080 6.313075 7.049339 38 H 10.075635 8.354276 8.564272 8.277801 8.865033 39 H 8.610431 7.307303 6.953798 7.077694 7.211274 40 H 6.835724 5.160753 4.637861 4.613588 4.786180 41 H 3.990227 3.820514 2.723187 3.863752 3.820307 42 H 5.551923 6.133626 5.436981 6.177052 6.064177 43 H 5.055983 5.079276 4.700473 5.098558 5.353197 44 H 2.734000 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178086 2.726735 4.173004 46 H 6.061656 4.221148 2.782394 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612761 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723014 3.030479 2.503265 3.718676 1.402651 22 C 5.979325 4.407761 3.774787 2.452798 2.424645 23 C 6.328261 5.208195 4.271680 1.429730 2.802108 24 C 5.543900 4.943374 3.764117 2.453886 2.424551 25 C 4.160129 3.762908 2.486297 3.720413 1.401997 26 C 3.865436 6.248526 5.762350 10.310597 6.773349 27 C 4.875123 7.242419 6.562525 10.548835 7.383018 28 C 6.130001 8.534819 7.915336 11.885299 8.763145 29 C 6.579081 8.991344 8.559665 12.932997 9.558444 30 C 5.873204 8.218325 7.969409 12.749337 9.103674 31 C 4.531130 6.856134 6.616176 11.506438 7.774180 32 H 6.739202 7.892370 7.007154 8.846650 7.095139 33 H 5.737074 7.636482 7.222891 11.284371 8.080428 34 H 2.451355 4.203045 3.188337 7.116476 3.797053 35 H 2.118916 4.261198 4.332078 9.806403 5.702900 36 H 3.492957 1.080458 2.214749 6.607006 2.939208 37 H 4.829258 2.744017 2.729614 4.584263 2.162367 38 H 6.867878 5.072472 4.649563 2.673110 3.408425 39 H 6.186136 5.882497 4.633886 2.675498 3.408149 40 H 3.779937 4.032005 2.685358 4.595206 2.151085 41 H 4.892653 7.141393 6.285172 9.786040 6.919143 42 H 7.643616 10.058198 9.636310 13.951344 10.629038 43 H 6.517488 8.776756 8.669513 13.641701 9.878476 44 H 3.392985 5.151525 5.020603 9.902084 6.142457 45 H 2.547955 3.918389 3.536907 8.147956 4.488105 46 H 2.767531 4.802919 4.192389 8.574537 5.087289 47 H 2.691522 4.483813 4.393683 9.426441 5.577418 48 H 3.436165 5.707983 5.404844 10.243101 6.527680 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044103 9.088133 9.048109 7.941210 6.728586 27 C 8.712928 9.623844 9.384617 8.164758 7.077443 28 C 10.096312 11.007791 10.744717 9.503116 8.439621 29 C 10.855140 11.866341 11.729835 10.542836 9.397983 30 C 10.334872 11.445727 11.471797 10.379191 9.145863 31 C 8.979933 10.114268 10.201102 9.160491 7.895949 32 H 7.857834 8.307038 8.049465 7.297310 6.790205 33 H 9.097091 10.058954 10.116469 9.211518 8.156640 34 H 5.123363 6.016245 5.864041 4.747888 3.558913 35 H 6.803955 8.074517 8.405415 7.547599 6.172035 36 H 2.933184 4.252977 5.274881 5.285305 4.288611 37 H 1.085256 2.133601 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266565 9.062858 8.692449 7.421055 6.435022 42 H 11.932658 12.932964 12.767776 11.560257 10.437059 43 H 11.063165 12.226254 12.335522 11.288826 10.022828 44 H 7.105389 8.265380 8.581986 7.805193 6.567969 45 H 5.426032 6.531241 6.837131 6.119661 4.926661 46 H 6.445125 7.430908 7.308497 6.148852 4.919230 47 H 6.777129 7.930992 8.083291 7.115140 5.804328 48 H 7.833741 8.935997 8.936176 7.821955 6.540033 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662983 5.659343 6.498416 7.268848 7.272451 33 H 3.142704 3.632307 4.046987 4.067661 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054661 4.101399 36 H 7.302292 8.318355 9.605452 10.031006 9.213105 37 H 8.343063 9.152885 10.523003 11.167889 10.523252 38 H 10.065582 10.646668 12.032765 12.861859 12.395198 39 H 8.167405 8.206745 9.491418 10.623743 10.601608 40 H 5.910712 6.143556 7.483051 8.490365 8.330083 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979117 4.917231 4.973657 4.041813 45 H 3.462085 4.492249 5.717550 6.138234 5.431568 46 H 3.323464 3.655329 4.737609 5.442784 5.225399 47 H 4.009568 4.729382 5.642827 5.963887 5.409972 48 H 2.667218 3.192920 3.930890 4.239361 3.851911 31 32 33 34 35 31 C 0.000000 32 H 6.520193 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965036 4.924313 0.000000 35 H 2.829779 7.123275 4.806226 3.493009 0.000000 36 H 7.853220 8.691311 8.563113 5.244605 5.204531 37 H 9.145337 8.307544 9.275662 5.649971 6.815987 38 H 11.047895 9.056143 10.900404 7.038782 8.943680 39 H 9.459600 7.360634 9.483799 5.034938 8.086725 40 H 7.139300 6.438310 7.566482 2.776324 5.629817 41 H 3.369205 5.305073 4.174134 3.167979 4.521602 42 H 3.390748 8.057229 4.834882 6.932912 6.062098 43 H 2.135870 8.064436 4.148550 6.558733 4.572883 44 H 2.799367 5.152823 2.701388 3.637386 2.573019 45 H 4.103265 4.585097 3.798313 2.551288 3.016214 46 H 4.249010 7.400538 6.235317 2.668205 3.062461 47 H 4.431187 8.584757 6.843715 3.903112 2.516863 48 H 3.068430 7.892881 5.739110 3.761154 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315928 0.000000 38 H 4.714944 2.459012 0.000000 39 H 6.299202 4.958233 4.302894 0.000000 40 H 4.759179 4.298849 4.957967 2.474824 0.000000 41 H 8.218411 8.817435 10.107316 7.361377 5.456721 42 H 11.093871 12.251148 13.933742 11.599966 9.509214 43 H 9.721999 11.168144 13.144410 11.563638 9.248787 44 H 6.043258 7.113472 9.072585 8.321496 6.124855 45 H 4.824388 5.521411 7.348692 6.694372 4.615304 46 H 5.814196 6.882557 8.457420 6.374090 4.037218 47 H 5.374111 6.966542 8.862223 7.532033 5.144467 48 H 6.704061 8.114121 9.926236 8.087111 5.700907 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973436 4.521665 0.000000 45 H 4.568171 7.197294 6.080686 1.773292 0.000000 46 H 3.496245 6.398239 6.060290 4.768122 4.402129 47 H 4.898807 6.878391 5.989541 4.921027 4.819253 48 H 3.556969 5.136669 4.548886 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2731721595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1437 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 -0.000000850 -0.000000668 2 9 0.000000038 -0.000000063 -0.000000079 3 9 0.000000842 0.000001238 0.000000498 4 8 0.000000200 0.000000295 0.000000142 5 7 -0.000000489 0.000000205 0.000000561 6 7 -0.000000565 0.000000267 0.000000687 7 7 -0.000000631 0.000000597 0.000001092 8 7 0.000000063 -0.000000312 -0.000000346 9 7 -0.000000349 -0.000000294 -0.000000053 10 6 -0.000000688 0.000000534 0.000000954 11 6 -0.000000479 0.000000404 0.000000764 12 6 -0.000000335 -0.000000038 0.000000216 13 6 0.000000087 0.000000108 0.000000016 14 6 0.000000238 -0.000000157 -0.000000333 15 6 0.000000651 -0.000000019 -0.000000524 16 6 0.000000078 -0.000000419 -0.000000404 17 6 -0.000000243 -0.000000893 -0.000000641 18 6 -0.000000152 -0.000000574 -0.000000456 19 6 -0.000000199 -0.000000420 -0.000000011 20 6 -0.000000181 -0.000000530 -0.000000349 21 6 -0.000000416 -0.000000789 -0.000000386 22 6 -0.000000519 -0.000000704 -0.000000317 23 6 -0.000000273 -0.000000403 -0.000000202 24 6 0.000000015 -0.000000162 -0.000000160 25 6 0.000000004 -0.000000194 -0.000000244 26 6 0.000000253 0.000000366 0.000000136 27 6 0.000000497 0.000000696 0.000000258 28 6 0.000000624 0.000000924 0.000000360 29 6 0.000000589 0.000000819 0.000000296 30 6 0.000000393 0.000000481 0.000000140 31 6 0.000000224 0.000000265 0.000000068 32 1 -0.000000797 0.000000612 0.000001164 33 1 -0.000000465 0.000000414 0.000000699 34 1 0.000000128 0.000000139 0.000000025 35 1 0.000000152 -0.000000303 -0.000000397 36 1 -0.000000350 -0.000001130 -0.000000790 37 1 -0.000000566 -0.000001043 -0.000000511 38 1 -0.000000637 -0.000000935 -0.000000357 39 1 0.000000155 0.000000084 -0.000000033 40 1 0.000000213 -0.000000013 -0.000000182 41 1 0.000000526 0.000000782 0.000000319 42 1 0.000000711 0.000001000 0.000000369 43 1 0.000000345 0.000000389 0.000000094 44 1 -0.000000395 -0.000000147 0.000000156 45 1 -0.000000430 -0.000000230 0.000000133 46 1 0.000000736 0.000000113 -0.000000451 47 1 0.000000730 -0.000000237 -0.000000774 48 1 0.000000775 0.000000129 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001238 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000014 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 77 DE= -3.64D-12 DEPred=-3.91D-12 R= 9.31D-01 Trust test= 9.31D-01 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00160 0.00242 0.00294 0.00337 0.00642 Eigenvalues --- 0.00809 0.00967 0.01403 0.01593 0.01642 Eigenvalues --- 0.01798 0.01882 0.02011 0.02065 0.02069 Eigenvalues --- 0.02129 0.02141 0.02166 0.02176 0.02187 Eigenvalues --- 0.02195 0.02204 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02267 0.02292 0.02360 Eigenvalues --- 0.02409 0.02474 0.02544 0.03112 0.04437 Eigenvalues --- 0.04656 0.04773 0.05142 0.05350 0.05555 Eigenvalues --- 0.05612 0.05941 0.06479 0.06614 0.07219 Eigenvalues --- 0.07385 0.08285 0.08710 0.09649 0.12545 Eigenvalues --- 0.14734 0.15431 0.15861 0.15921 0.15977 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16094 0.16130 0.16203 0.16750 0.18493 Eigenvalues --- 0.19133 0.19767 0.21170 0.21890 0.22100 Eigenvalues --- 0.22178 0.22866 0.23057 0.23463 0.23698 Eigenvalues --- 0.23921 0.24614 0.24755 0.24862 0.24974 Eigenvalues --- 0.25043 0.25138 0.25278 0.25895 0.26822 Eigenvalues --- 0.27716 0.29223 0.29678 0.30704 0.31224 Eigenvalues --- 0.32163 0.33170 0.34003 0.34443 0.34531 Eigenvalues --- 0.34629 0.34718 0.34815 0.34996 0.35345 Eigenvalues --- 0.35418 0.35465 0.35470 0.35498 0.35521 Eigenvalues --- 0.35691 0.35906 0.36086 0.36253 0.36702 Eigenvalues --- 0.38248 0.39491 0.41359 0.42032 0.42459 Eigenvalues --- 0.42950 0.44495 0.45404 0.45909 0.46354 Eigenvalues --- 0.46729 0.46892 0.46987 0.47653 0.47945 Eigenvalues --- 0.48036 0.49088 0.50179 0.50800 0.52147 Eigenvalues --- 0.52822 0.53499 0.54321 0.55904 0.59158 Eigenvalues --- 0.63437 0.67743 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.55643032D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60182925D-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 3.28662 0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 -0.00000 0.00000 0.00000 0.00000 2.93743 R19 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 -0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10655 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 0.00000 0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 -0.00000 0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 -0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 0.00000 0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A38 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 -0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 0.00000 0.00000 0.00000 0.00000 2.24730 A45 1.98959 0.00000 0.00000 -0.00000 -0.00000 1.98959 A46 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A47 2.20513 0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09318 -0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 0.00000 0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 -0.00000 0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A57 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A58 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A59 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A68 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08552 0.00000 0.00000 -0.00000 -0.00000 2.08552 A71 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A72 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13569 0.00000 0.00000 -0.00000 -0.00000 2.13569 A75 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A76 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A79 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A80 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A81 2.08406 -0.00000 0.00000 -0.00000 -0.00000 2.08406 A82 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A83 2.14752 -0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14355 -0.00000 0.00000 -0.00000 -0.00000 3.14355 D1 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D2 3.11722 -0.00000 0.00000 -0.00000 -0.00000 3.11722 D3 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D4 -3.10997 0.00000 0.00000 -0.00000 -0.00000 -3.10998 D5 1.23881 0.00000 0.00000 -0.00000 -0.00000 1.23881 D6 -0.86812 -0.00000 0.00000 -0.00000 -0.00000 -0.86813 D7 -2.96494 0.00000 0.00000 -0.00000 -0.00000 -2.96494 D8 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D9 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.066864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962257 7.976449 6.689522 2 9 0 -2.018754 10.803923 2.789794 3 9 0 2.369890 9.382481 -0.061244 4 8 0 1.086275 8.435721 4.455817 5 7 0 1.114161 11.200274 5.100156 6 7 0 2.096291 10.928753 5.985914 7 7 0 2.723692 12.599129 4.592849 8 7 0 -0.483929 7.381203 6.490539 9 7 0 3.759254 4.203556 11.984449 10 6 0 3.034994 11.792265 5.640010 11 6 0 1.507092 12.193453 4.279034 12 6 0 -0.113059 10.439067 5.103833 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348504 8.336359 4.371880 15 6 0 -1.354757 7.108755 3.451424 16 6 0 -1.468041 7.891199 5.803585 17 6 0 -2.180927 7.281026 8.049383 18 6 0 -0.860357 7.035508 7.770727 19 6 0 2.978637 4.687958 11.271731 20 6 0 0.126795 6.442309 8.683741 21 6 0 -0.106251 6.378168 10.065409 22 6 0 0.822675 5.802338 10.916472 23 6 0 2.016652 5.281953 10.396583 24 6 0 2.264935 5.349429 9.019033 25 6 0 1.326728 5.924629 8.176037 26 6 0 0.058434 9.651185 2.719120 27 6 0 1.176150 9.303335 1.958985 28 6 0 1.283454 9.733283 0.644814 29 6 0 0.309810 10.510778 0.036318 30 6 0 -0.809803 10.865623 0.782225 31 6 0 -0.914503 10.434893 2.094898 32 1 0 3.977123 11.845142 6.168738 33 1 0 0.882182 12.584830 3.488349 34 1 0 0.932557 8.015378 5.323114 35 1 0 -2.212063 8.964414 4.134918 36 1 0 -2.731007 7.073107 8.955788 37 1 0 -1.014167 6.798677 10.485695 38 1 0 0.635768 5.759856 11.984130 39 1 0 3.189470 4.948625 8.617320 40 1 0 1.514707 5.971226 7.109273 41 1 0 1.956930 8.699796 2.404497 42 1 0 0.428934 10.828490 -0.993376 43 1 0 -1.603650 11.471438 0.359216 44 1 0 -0.937715 11.093538 4.815578 45 1 0 -0.268804 10.114819 6.134378 46 1 0 -0.466710 6.498854 3.631503 47 1 0 -2.242595 6.497903 3.634926 48 1 0 -1.359718 7.414545 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908430 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646609 4.245612 4.790393 0.000000 5 N 5.434732 3.912803 5.614382 2.838786 0.000000 6 N 5.899158 5.211945 6.247715 3.094598 1.350137 7 N 7.622022 5.381874 5.668561 4.475922 2.191973 8 N 2.556564 5.269366 7.421270 2.778065 4.367192 9 N 9.351453 12.707947 13.185231 9.040815 10.165829 10 C 7.185328 5.885654 6.225249 4.057857 2.081224 11 C 6.600655 4.071881 5.242519 3.785351 1.347234 12 C 4.086174 3.019863 5.827472 2.423163 1.444133 13 C 4.035597 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879916 2.438251 3.846702 15 C 3.717826 3.812205 5.601934 2.954367 5.055136 16 C 1.739204 4.227314 7.165881 2.938965 4.255885 17 C 1.715608 6.332487 9.534586 4.992159 5.908981 18 C 2.544082 6.352364 8.791050 4.091284 5.326908 19 C 8.191766 11.589745 12.281915 8.005213 9.163780 20 C 3.984060 7.639743 9.494780 4.771754 6.037814 21 C 4.701902 8.728090 10.849252 6.092878 7.028218 22 C 6.076148 9.956530 11.649960 6.981709 7.940543 23 C 6.766989 10.229365 11.238561 6.790034 7.993319 24 C 6.296935 9.322281 9.936195 5.633594 7.135424 25 C 4.981474 8.000711 8.994317 4.494824 6.110537 26 C 5.262453 2.376660 3.625666 2.355828 3.030441 27 C 6.423785 3.626213 2.347894 2.644806 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693698 29 C 7.835456 3.617979 2.350851 4.943756 5.173474 30 C 6.919287 2.344291 3.608545 4.795290 4.739004 31 C 5.598912 1.355889 4.067402 3.684255 3.705788 32 H 7.961972 6.960743 6.889164 4.786988 3.123183 33 H 6.801794 3.474916 5.006789 4.265297 2.137459 34 H 4.127730 4.785805 5.738137 0.975973 3.197851 35 H 2.839871 2.287033 6.227106 3.355820 4.122441 36 H 2.450605 7.241946 10.614106 6.056245 6.832622 37 H 4.426413 8.733733 11.373910 6.591753 7.273780 38 H 6.774358 10.817805 12.697308 8.002419 8.787269 39 H 7.122349 9.765766 9.779994 5.822489 7.467293 40 H 4.923446 7.382291 7.986509 3.646659 5.616043 41 H 6.563769 4.514629 2.591617 2.244034 3.772165 42 H 8.869116 4.506013 2.593670 5.987582 6.143199 43 H 7.357550 2.554524 4.508830 5.764843 5.471429 44 H 4.162532 2.314374 6.136071 3.360052 2.074264 45 H 3.483605 3.837113 6.773829 2.733711 2.039710 46 H 4.214560 4.653056 5.477041 2.615857 5.172953 47 H 3.469087 4.393878 6.577042 3.938322 5.960454 48 H 4.611245 3.474523 4.883863 3.352961 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415574 6.412239 0.000000 9 N 9.163850 11.233601 7.634467 0.000000 10 C 1.321539 1.358118 5.706460 9.917911 0.000000 11 C 2.204555 1.320292 5.657974 11.326257 2.085112 12 C 2.428804 3.601962 3.378021 10.060779 3.468266 13 C 3.305006 4.412884 2.977362 10.027330 4.294567 14 C 4.603502 5.899392 2.479623 10.055867 5.724203 15 C 5.738097 6.934032 3.173135 10.363678 6.781968 16 C 4.686624 6.418810 1.304024 8.895303 5.960067 17 C 5.988190 8.017802 2.306477 7.761527 7.304943 18 C 5.204295 7.341539 1.378436 6.864125 6.506954 19 C 8.225929 10.356596 6.488661 1.162745 9.065904 20 C 5.593332 7.834903 2.462649 5.394576 6.807638 21 C 6.496252 8.755447 3.732079 4.832575 7.665769 22 C 7.225831 9.476204 4.877389 3.510010 8.283395 23 C 7.165661 9.366125 5.090868 2.592473 8.126879 24 C 6.352724 8.506451 4.251781 3.512791 7.315799 25 C 5.516350 7.703226 2.870713 4.835625 6.616551 26 C 4.056721 4.393727 4.435152 11.367456 4.687828 27 C 4.439009 4.493816 5.194750 11.540801 4.816640 28 C 5.533281 5.086682 6.544342 12.856702 5.679726 29 C 6.226066 5.563273 7.216732 13.944086 6.361619 30 C 5.960516 5.478274 6.695687 13.811200 6.264120 31 C 4.944572 4.915297 5.369551 12.588756 5.478030 32 H 2.100172 2.150119 6.319121 9.605405 1.081645 33 H 3.233340 2.147391 6.160937 12.276279 3.145220 34 H 3.206451 4.975160 1.942032 8.178850 4.334228 35 H 5.083968 6.146750 3.322944 10.951599 6.147654 36 H 6.854850 8.906509 3.349887 7.715607 8.155465 37 H 6.854233 9.074275 4.072072 5.636174 8.050608 38 H 8.051659 10.284265 5.836268 3.489733 9.077119 39 H 6.624294 8.656993 4.892289 3.495331 7.464827 40 H 5.116371 7.191880 2.522977 5.650662 6.193101 41 H 4.220689 4.536695 4.938848 10.734990 4.603708 42 H 7.176393 6.293408 8.290119 14.946729 7.191816 43 H 6.756020 6.158021 7.454993 14.721715 7.036102 44 H 3.256076 3.965137 4.097907 10.996639 4.117077 45 H 2.505634 4.183675 2.765102 9.240758 3.738088 46 H 5.633491 6.950985 2.992143 9.638406 6.657043 47 H 6.632157 7.925061 3.468090 10.535689 7.739740 48 H 6.093888 6.953586 4.181062 11.328312 6.997161 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448400 2.969387 2.523620 1.504073 2.481474 17 C 7.207563 4.788065 4.820378 3.915442 4.674769 18 C 6.663417 4.388051 4.275892 3.671875 4.348124 19 C 10.363190 8.982026 8.942453 8.924288 9.262600 20 C 7.374436 5.370972 5.290828 4.935188 5.478713 21 C 8.360774 6.411566 6.534554 6.147681 6.770327 22 C 9.239609 7.494106 7.602981 7.346222 7.885106 23 C 9.244073 7.690559 7.641195 7.546570 7.933400 24 C 8.359580 6.847486 6.610503 6.601116 6.869911 25 C 7.383584 5.647262 5.354004 5.238790 5.560080 26 C 3.315881 2.517345 1.524932 2.537688 2.999554 27 C 3.720878 3.583576 2.533517 3.623669 3.667293 28 C 4.394315 4.725593 3.809221 4.771752 4.661047 29 C 4.718635 5.085633 4.353148 5.125934 5.099754 30 C 4.399864 4.398147 3.851319 4.424138 4.640652 31 C 3.705011 3.113844 2.564702 3.126795 3.619002 32 H 3.129434 4.454286 5.221559 6.625901 7.631914 33 H 1.081144 2.864367 3.580394 4.879149 5.915459 34 H 4.344709 2.648709 1.923963 2.492211 3.091439 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127205 5.746381 5.879663 4.951700 5.673920 37 H 8.601337 6.559640 6.823097 6.313081 7.049335 38 H 10.075657 8.354294 8.564282 8.277805 8.865032 39 H 8.610380 7.307273 6.953780 7.077691 7.211286 40 H 6.835672 5.160718 4.637839 4.613584 4.786195 41 H 3.990223 3.820515 2.723188 3.863752 3.820306 42 H 5.551923 6.133626 5.436981 6.177052 6.064175 43 H 5.055986 5.079276 4.700473 5.098558 5.353195 44 H 2.734003 1.091549 2.188625 2.822703 4.232414 45 H 3.304062 1.091520 2.178085 2.726734 4.173004 46 H 6.061653 4.221149 2.782394 2.168442 1.092262 47 H 6.849402 4.714380 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723016 3.030477 2.503265 3.718676 1.402651 22 C 5.979327 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453886 2.424552 25 C 4.160128 3.762911 2.486297 3.720413 1.401997 26 C 3.865437 6.248528 5.762350 10.310594 6.773349 27 C 4.875122 7.242420 6.562526 10.548834 7.383018 28 C 6.130001 8.534820 7.915337 11.885298 8.763145 29 C 6.579081 8.991345 8.559666 12.932995 9.558444 30 C 5.873204 8.218327 7.969410 12.749335 9.103673 31 C 4.531130 6.856136 6.616176 11.506435 7.774180 32 H 6.739200 7.892374 7.007151 8.846626 7.095130 33 H 5.737076 7.636493 7.222893 11.284358 8.080425 34 H 2.451356 4.203046 3.188338 7.116474 3.797053 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607009 2.939209 37 H 4.829262 2.744013 2.729615 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882500 4.633886 2.675498 3.408149 40 H 3.779935 4.032009 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786039 6.919143 42 H 7.643616 10.058199 9.636311 13.951342 10.629038 43 H 6.517488 8.776758 8.669513 13.641698 9.878476 44 H 3.392989 5.151536 5.020607 9.902078 6.142458 45 H 2.547957 3.918399 3.536910 8.147950 4.488104 46 H 2.767531 4.802915 4.192390 8.574546 5.087293 47 H 2.691521 4.483806 4.393683 9.426449 5.577422 48 H 3.436165 5.707979 5.404845 10.243107 6.527683 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044111 9.088139 9.048107 7.941200 6.728576 27 C 8.712936 9.623851 9.384615 8.164748 7.077433 28 C 10.096320 11.007798 10.744715 9.503106 8.439611 29 C 10.855148 11.866347 11.729834 10.542827 9.397973 30 C 10.334880 11.445733 11.471795 10.379182 9.145854 31 C 8.979941 10.114274 10.201100 9.160482 7.895939 32 H 7.857849 8.307046 8.049445 7.297264 6.790163 33 H 9.097108 10.058965 10.116459 9.211488 8.156612 34 H 5.123372 6.016251 5.864039 4.747877 3.558900 35 H 6.803957 8.074518 8.405415 7.547596 6.172032 36 H 2.933180 4.252975 5.274883 5.285310 4.288617 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266574 9.062865 8.692448 7.421045 6.435012 42 H 11.932665 12.932970 12.767775 11.560249 10.437050 43 H 11.063173 12.226259 12.335520 11.288817 10.022819 44 H 7.105404 8.265390 8.581982 7.805177 6.567952 45 H 5.426047 6.531252 6.837126 6.119641 4.926640 46 H 6.445125 7.430910 7.308504 6.148865 4.919242 47 H 6.777124 7.930990 8.083299 7.115155 5.804343 48 H 7.833741 8.935999 8.936182 7.821964 6.540041 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662989 5.659351 6.498426 7.268857 7.272458 33 H 3.142698 3.632298 4.046978 4.067655 3.625133 34 H 3.196989 3.610476 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302294 8.318356 9.605453 10.031007 9.213107 37 H 8.343079 9.152900 10.523019 11.167905 10.523267 38 H 10.065593 10.646679 12.032776 12.861870 12.395208 39 H 8.167388 8.206728 9.491402 10.623727 10.601592 40 H 5.910692 6.143536 7.483033 8.490347 8.330066 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979117 4.917231 4.973656 4.041812 45 H 3.462085 4.492249 5.717551 6.138233 5.431568 46 H 3.323463 3.655327 4.737606 5.442781 5.225396 47 H 4.009566 4.729381 5.642825 5.963885 5.409970 48 H 2.667216 3.192919 3.930889 4.239358 3.851908 31 32 33 34 35 31 C 0.000000 32 H 6.520198 0.000000 33 H 3.129220 4.160563 0.000000 34 H 4.437010 4.965033 4.924306 0.000000 35 H 2.829779 7.123275 4.806227 3.493009 0.000000 36 H 7.853223 8.691317 8.563126 5.244607 5.204530 37 H 9.145353 8.307581 9.275698 5.649986 6.815992 38 H 11.047905 9.056166 10.900426 7.038792 8.943682 39 H 9.459584 7.360564 9.483752 5.034921 8.086720 40 H 7.139282 6.438244 7.566436 2.776296 5.629812 41 H 3.369205 5.305081 4.174124 3.167979 4.521602 42 H 3.390748 8.057239 4.834876 6.932913 6.062098 43 H 2.135870 8.064442 4.148551 6.558733 4.572883 44 H 2.799367 5.152822 2.701391 3.637385 2.573020 45 H 4.103264 4.585094 3.798314 2.551287 3.016211 46 H 4.249008 7.400541 6.235311 2.668209 3.062461 47 H 4.431185 8.584758 6.843713 3.903114 2.516863 48 H 3.068428 7.892885 5.739105 3.761157 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315917 0.000000 38 H 4.714939 2.459011 0.000000 39 H 6.299209 4.958233 4.302894 0.000000 40 H 4.759186 4.298849 4.957967 2.474823 0.000000 41 H 8.218412 8.817451 10.107328 7.361359 5.456700 42 H 11.093872 12.251163 13.933753 11.599950 9.509197 43 H 9.722001 11.168159 13.144420 11.563623 9.248771 44 H 6.043269 7.113501 9.072603 8.321469 6.124825 45 H 4.824398 5.521443 7.348710 6.694342 4.615268 46 H 5.814191 6.882554 8.457419 6.374106 4.037238 47 H 5.374103 6.966530 8.862217 7.532054 5.144492 48 H 6.704056 8.114119 9.926237 8.087122 5.700919 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463438 5.973435 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398236 6.060288 4.768123 4.402130 47 H 4.898806 6.878388 5.989539 4.921027 4.819253 48 H 3.556969 5.136667 4.548883 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732538313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000009 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3160 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1155. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000122 -0.000000843 -0.000000676 2 9 0.000000047 -0.000000075 -0.000000119 3 9 0.000000879 0.000001232 0.000000464 4 8 0.000000350 0.000000309 -0.000000067 5 7 -0.000000683 0.000000393 0.000000314 6 7 -0.000000422 0.000000208 0.000000834 7 7 -0.000000753 0.000000535 0.000001054 8 7 -0.000000030 -0.000000313 -0.000000393 9 7 -0.000000322 -0.000000315 -0.000000033 10 6 -0.000000560 0.000000582 0.000000960 11 6 -0.000000504 0.000000359 0.000000842 12 6 -0.000000266 -0.000000242 0.000000105 13 6 -0.000000023 0.000000369 0.000000060 14 6 0.000000223 -0.000000254 -0.000000358 15 6 0.000000633 -0.000000059 -0.000000497 16 6 0.000000066 -0.000000329 -0.000000510 17 6 -0.000000194 -0.000000842 -0.000000766 18 6 -0.000000129 -0.000000685 -0.000000131 19 6 -0.000000201 -0.000000423 -0.000000013 20 6 -0.000000142 -0.000000528 -0.000000365 21 6 -0.000000448 -0.000000737 -0.000000580 22 6 -0.000000406 -0.000000739 -0.000000302 23 6 -0.000000323 -0.000000378 -0.000000196 24 6 -0.000000082 -0.000000127 -0.000000253 25 6 -0.000000007 -0.000000233 -0.000000148 26 6 0.000000353 0.000000300 0.000000113 27 6 0.000000471 0.000000700 0.000000303 28 6 0.000000535 0.000000963 0.000000419 29 6 0.000000635 0.000000791 0.000000270 30 6 0.000000375 0.000000474 0.000000178 31 6 0.000000189 0.000000338 0.000000066 32 1 -0.000000780 0.000000611 0.000001178 33 1 -0.000000430 0.000000394 0.000000773 34 1 0.000000073 0.000000088 0.000000191 35 1 0.000000154 -0.000000309 -0.000000384 36 1 -0.000000302 -0.000001163 -0.000000768 37 1 -0.000000565 -0.000001002 -0.000000494 38 1 -0.000000615 -0.000000924 -0.000000329 39 1 0.000000141 0.000000060 0.000000006 40 1 0.000000192 -0.000000030 -0.000000173 41 1 0.000000527 0.000000789 0.000000327 42 1 0.000000720 0.000000993 0.000000374 43 1 0.000000335 0.000000387 0.000000104 44 1 -0.000000388 -0.000000155 0.000000140 45 1 -0.000000454 -0.000000191 0.000000190 46 1 0.000000736 0.000000129 -0.000000466 47 1 0.000000734 -0.000000237 -0.000000784 48 1 0.000000783 0.000000128 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000046 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 78 DE= -2.41D-11 DEPred=-2.07D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00248 0.00297 0.00340 0.00613 Eigenvalues --- 0.00797 0.00969 0.01407 0.01565 0.01629 Eigenvalues --- 0.01798 0.01885 0.02011 0.02065 0.02069 Eigenvalues --- 0.02129 0.02142 0.02166 0.02176 0.02187 Eigenvalues --- 0.02194 0.02203 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02255 0.02266 0.02294 0.02360 Eigenvalues --- 0.02410 0.02473 0.02544 0.03108 0.04436 Eigenvalues --- 0.04673 0.04816 0.05122 0.05348 0.05555 Eigenvalues --- 0.05606 0.05951 0.06451 0.06580 0.07212 Eigenvalues --- 0.07370 0.08295 0.08709 0.09650 0.12519 Eigenvalues --- 0.14756 0.15385 0.15825 0.15923 0.15979 Eigenvalues --- 0.15991 0.16000 0.16005 0.16008 0.16016 Eigenvalues --- 0.16087 0.16124 0.16183 0.16744 0.18573 Eigenvalues --- 0.19133 0.19666 0.21108 0.21876 0.22106 Eigenvalues --- 0.22172 0.22876 0.23086 0.23413 0.23692 Eigenvalues --- 0.23909 0.24479 0.24690 0.24831 0.24916 Eigenvalues --- 0.25036 0.25117 0.25233 0.25898 0.26748 Eigenvalues --- 0.27701 0.29250 0.29591 0.30621 0.31099 Eigenvalues --- 0.32118 0.33168 0.34094 0.34442 0.34537 Eigenvalues --- 0.34630 0.34713 0.34819 0.34986 0.35343 Eigenvalues --- 0.35418 0.35460 0.35469 0.35498 0.35523 Eigenvalues --- 0.35689 0.35904 0.36082 0.36278 0.36664 Eigenvalues --- 0.38260 0.39503 0.41359 0.42123 0.42436 Eigenvalues --- 0.42874 0.44460 0.45398 0.45696 0.46292 Eigenvalues --- 0.46607 0.46899 0.47144 0.47652 0.47945 Eigenvalues --- 0.48034 0.49005 0.50220 0.50756 0.51110 Eigenvalues --- 0.52897 0.53519 0.54286 0.55885 0.59102 Eigenvalues --- 0.63437 0.67356 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.41514224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14980663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -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 0.000288 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.987747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962244 7.976468 6.689526 2 9 0 -2.018759 10.803908 2.789787 3 9 0 2.369907 9.382502 -0.061234 4 8 0 1.086284 8.435732 4.455822 5 7 0 1.114141 11.200289 5.100157 6 7 0 2.096280 10.928773 5.985908 7 7 0 2.723652 12.599168 4.592853 8 7 0 -0.483924 7.381190 6.490534 9 7 0 3.759236 4.203512 11.984443 10 6 0 3.034970 11.792300 5.640006 11 6 0 1.507055 12.193479 4.279041 12 6 0 -0.113069 10.439066 5.103835 13 6 0 -0.055374 9.197374 4.170506 14 6 0 -1.348495 8.336348 4.371875 15 6 0 -1.354730 7.108742 3.451424 16 6 0 -1.468034 7.891194 5.803581 17 6 0 -2.180916 7.281046 8.049389 18 6 0 -0.860351 7.035511 7.770727 19 6 0 2.978623 4.687924 11.271726 20 6 0 0.126798 6.442305 8.683740 21 6 0 -0.106215 6.378233 10.065416 22 6 0 0.822706 5.802392 10.916479 23 6 0 2.016644 5.281929 10.396579 24 6 0 2.264895 5.349337 9.019021 25 6 0 1.326694 5.924548 8.176025 26 6 0 0.058440 9.651187 2.719121 27 6 0 1.176161 9.303346 1.958991 28 6 0 1.283466 9.733295 0.644820 29 6 0 0.309818 10.510781 0.036320 30 6 0 -0.809801 10.865617 0.782223 31 6 0 -0.914502 10.434887 2.094896 32 1 0 3.977101 11.845186 6.168729 33 1 0 0.882135 12.584855 3.488363 34 1 0 0.932565 8.015382 5.323116 35 1 0 -2.212058 8.964394 4.134906 36 1 0 -2.730993 7.073135 8.955797 37 1 0 -1.014099 6.798806 10.485707 38 1 0 0.635825 5.759965 11.984143 39 1 0 3.189400 4.948473 8.617301 40 1 0 1.514646 5.971094 7.109254 41 1 0 1.956945 8.699815 2.404506 42 1 0 0.428942 10.828493 -0.993374 43 1 0 -1.603652 11.471425 0.359211 44 1 0 -0.937732 11.093528 4.815580 45 1 0 -0.268810 10.114817 6.134380 46 1 0 -0.466679 6.498848 3.631513 47 1 0 -2.242564 6.497883 3.634921 48 1 0 -1.359684 7.414528 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908416 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646605 4.245612 4.790392 0.000000 5 N 5.434707 3.912798 5.614380 2.838789 0.000000 6 N 5.899140 5.211940 6.247700 3.094594 1.350138 7 N 7.621996 5.381864 5.668563 4.475931 2.191973 8 N 2.556565 5.269368 7.421271 2.778068 4.367204 9 N 9.351451 12.707956 13.185238 9.040823 10.165864 10 C 7.185308 5.885647 6.225237 4.057859 2.081225 11 C 6.600625 4.071872 5.242528 3.785362 1.347234 12 C 4.086148 3.019864 5.827473 2.423163 1.444133 13 C 4.035587 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006844 5.879916 2.438251 3.846703 15 C 3.717843 3.812211 5.601935 2.954364 5.055136 16 C 1.739205 4.227311 7.165882 2.938966 4.255884 17 C 1.715609 6.332477 9.534585 4.992155 5.908962 18 C 2.544082 6.352361 8.791050 4.091284 5.326907 19 C 8.191764 11.589753 12.281921 8.005221 9.163812 20 C 3.984059 7.639743 9.494781 4.771756 6.037824 21 C 4.701903 8.728070 10.849233 6.092857 7.028178 22 C 6.076149 9.956515 11.649945 6.981693 7.940518 23 C 6.766987 10.229370 11.238566 6.790040 7.993346 24 C 6.296931 9.322305 9.936220 5.633625 7.135500 25 C 4.981470 8.000735 8.994342 4.494858 6.110612 26 C 5.262445 2.376660 3.625666 2.355828 3.030438 27 C 6.423781 3.626213 2.347894 2.644806 3.670036 28 C 7.592823 4.080660 1.342358 4.030668 4.693695 29 C 7.835450 3.617979 2.350851 4.943756 5.173471 30 C 6.919279 2.344291 3.608545 4.795290 4.738999 31 C 5.598901 1.355889 4.067402 3.684255 3.705784 32 H 7.961955 6.960736 6.889145 4.786988 3.123184 33 H 6.801760 3.474906 5.006813 4.265312 2.137459 34 H 4.127727 4.785806 5.738135 0.975972 3.197861 35 H 2.839870 2.287033 6.227103 3.355820 4.122443 36 H 2.450607 7.241935 10.614105 6.056240 6.832599 37 H 4.426415 8.733692 11.373872 6.591711 7.273693 38 H 6.774361 10.817780 12.697281 8.002391 8.787217 39 H 7.122345 9.765805 9.780039 5.822541 7.467410 40 H 4.923438 7.382333 7.986557 3.646730 5.616169 41 H 6.563768 4.514629 2.591616 2.244034 3.772165 42 H 8.869111 4.506013 2.593669 5.987582 6.143195 43 H 7.357539 2.554524 4.508830 5.764843 5.471424 44 H 4.162498 2.314375 6.136074 3.360052 2.074263 45 H 3.483578 3.837117 6.773828 2.733709 2.039711 46 H 4.214576 4.653063 5.477049 2.615855 5.172954 47 H 3.469115 4.393881 6.577043 3.938320 5.960454 48 H 4.611261 3.474532 4.883860 3.352955 5.265917 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415591 6.412256 0.000000 9 N 9.163895 11.233658 7.634467 0.000000 10 C 1.321539 1.358118 5.706479 9.917971 0.000000 11 C 2.204555 1.320292 5.657987 11.326301 2.085112 12 C 2.428804 3.601962 3.378028 10.060798 3.468266 13 C 3.305003 4.412887 2.977366 10.027338 4.294566 14 C 4.603503 5.899393 2.479621 10.055865 5.724204 15 C 5.738094 6.934035 3.173124 10.363658 6.781967 16 C 4.686627 6.418810 1.304024 8.895302 5.960070 17 C 5.988178 8.017784 2.306477 7.761525 7.304930 18 C 5.204300 7.341542 1.378436 6.864124 6.506961 19 C 8.225971 10.356648 6.488661 1.162745 9.065959 20 C 5.593349 7.834920 2.462649 5.394575 6.807660 21 C 6.496214 8.755406 3.732074 4.832575 7.665731 22 C 7.225808 9.476181 4.877384 3.510010 8.283373 23 C 7.165697 9.366168 5.090867 2.592474 8.126925 24 C 6.352819 8.506555 4.251785 3.512791 7.315909 25 C 5.516443 7.703322 2.870719 4.835625 6.616654 26 C 4.056712 4.393725 4.435154 11.367464 4.687821 27 C 4.438997 4.493818 5.194752 11.540809 4.816631 28 C 5.533268 5.086681 6.544343 12.856709 5.679714 29 C 6.226055 5.563267 7.216733 13.944094 6.361606 30 C 5.960506 5.478265 6.695688 13.811208 6.264109 31 C 4.944564 4.915289 5.369552 12.588765 5.478020 32 H 2.100172 2.150119 6.319142 9.605476 1.081645 33 H 3.233340 2.147390 6.160948 12.276319 3.145220 34 H 3.206458 4.975176 1.942036 8.178857 4.334240 35 H 5.083972 6.146749 3.322945 10.951601 6.147656 36 H 6.854834 8.906485 3.349886 7.715600 8.155447 37 H 6.854144 9.074179 4.072060 5.636176 8.050514 38 H 8.051605 10.284207 5.836262 3.489734 9.077061 39 H 6.624435 8.657150 4.892297 3.495329 7.464992 40 H 5.116521 7.192033 2.522989 5.650663 6.193264 41 H 4.220676 4.536701 4.938850 10.734998 4.603701 42 H 7.176381 6.293402 8.290120 14.946737 7.191803 43 H 6.756011 6.158010 7.454993 14.721723 7.036090 44 H 3.256078 3.965135 4.097909 10.996655 4.117077 45 H 2.505638 4.183675 2.765110 9.240775 3.738090 46 H 5.633486 6.950992 2.992127 9.638380 6.657043 47 H 6.632156 7.925063 3.468079 10.535666 7.739741 48 H 6.093882 6.953587 4.181052 11.328292 6.997156 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380771 1.554423 0.000000 14 C 4.800025 2.546264 1.566549 0.000000 15 C 5.893158 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969382 2.523618 1.504073 2.481474 17 C 7.207541 4.788044 4.820370 3.915443 4.674778 18 C 6.663416 4.388044 4.275889 3.671874 4.348121 19 C 10.363229 8.982042 8.942461 8.924287 9.262583 20 C 7.374448 5.370974 5.290829 4.935186 5.478704 21 C 8.360734 6.411529 6.534532 6.147673 6.770327 22 C 9.239584 7.494081 7.602965 7.346215 7.885101 23 C 9.244105 7.690571 7.641201 7.546568 7.933384 24 C 8.359665 6.847535 6.610532 6.601119 6.869885 25 C 7.383665 5.647313 5.354035 5.238795 5.560055 26 C 3.315884 2.517345 1.524932 2.537688 2.999557 27 C 3.720886 3.583576 2.533517 3.623670 3.667295 28 C 4.394321 4.725593 3.809221 4.771752 4.661049 29 C 4.718636 5.085634 4.353148 5.125934 5.099757 30 C 4.399861 4.398148 3.851319 4.424137 4.640656 31 C 3.705007 3.113844 2.564702 3.126795 3.619007 32 H 3.129434 4.454286 5.221557 6.625903 7.631911 33 H 1.081144 2.864366 3.580401 4.879151 5.915467 34 H 4.344724 2.648713 1.923964 2.492210 3.091431 35 H 4.927429 2.742122 2.169523 1.093772 2.155367 36 H 8.127178 5.746358 5.879654 4.951702 5.673931 37 H 8.601246 6.559566 6.823053 6.313066 7.049343 38 H 10.075601 8.354249 8.564255 8.277796 8.865033 39 H 8.610511 7.307350 6.953827 7.077699 7.211253 40 H 6.835806 5.160808 4.637897 4.613594 4.786156 41 H 3.990235 3.820514 2.723188 3.863752 3.820307 42 H 5.551925 6.133627 5.436981 6.177051 6.064179 43 H 5.055979 5.079277 4.700472 5.098557 5.353200 44 H 2.733999 1.091549 2.188624 2.822700 4.232414 45 H 3.304060 1.091520 2.178085 2.726736 4.173004 46 H 6.061661 4.221147 2.782396 2.168442 1.092262 47 H 6.849405 4.714380 3.515381 2.173112 1.093193 48 H 5.880347 4.242620 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612759 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723012 3.030482 2.503264 3.718677 1.402651 22 C 5.979323 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208193 4.271680 1.429730 2.802108 24 C 5.543901 4.943371 3.764117 2.453886 2.424551 25 C 4.160131 3.762904 2.486296 3.720413 1.401997 26 C 3.865436 6.248522 5.762348 10.310601 6.773350 27 C 4.875122 7.242417 6.562525 10.548840 7.383019 28 C 6.130001 8.534817 7.915336 11.885304 8.763146 29 C 6.579080 8.991341 8.559664 12.933002 9.558444 30 C 5.873202 8.218321 7.969407 12.749342 9.103674 31 C 4.531128 6.856129 6.616173 11.506443 7.774181 32 H 6.739205 7.892365 7.007161 8.846691 7.095156 33 H 5.737072 7.636468 7.222889 11.284394 8.080434 34 H 2.451356 4.203043 3.188337 7.116481 3.797055 35 H 2.118917 4.261198 4.332078 9.806405 5.702900 36 H 3.492957 1.080458 2.214748 6.607002 2.939206 37 H 4.829252 2.744024 2.729613 4.584265 2.162366 38 H 6.867875 5.072476 4.649563 2.673110 3.408425 39 H 6.186139 5.882492 4.633886 2.675497 3.408149 40 H 3.779940 4.031998 2.685357 4.595207 2.151085 41 H 4.892654 7.141393 6.285172 9.786045 6.919145 42 H 7.643615 10.058195 9.636309 13.951349 10.629039 43 H 6.517485 8.776750 8.669510 13.641705 9.878476 44 H 3.392980 5.151509 5.020596 9.902092 6.142456 45 H 2.547953 3.918375 3.536903 8.147964 4.488105 46 H 2.767530 4.802923 4.192383 8.574521 5.087279 47 H 2.691524 4.483823 4.393683 9.426428 5.577413 48 H 3.436165 5.707988 5.404841 10.243089 6.527674 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788500 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044090 9.088124 9.048112 7.941227 6.728604 27 C 8.712916 9.623835 9.384621 8.164775 7.077461 28 C 10.096301 11.007782 10.744720 9.503132 8.439637 29 C 10.855128 11.866332 11.729839 10.542852 9.397998 30 C 10.334859 11.445718 11.471800 10.379207 9.145878 31 C 8.979920 10.114259 10.201105 9.160507 7.895964 32 H 7.857813 8.307027 8.049500 7.297387 6.790276 33 H 9.097067 10.058939 10.116487 9.211565 8.156685 34 H 5.123352 6.016237 5.864045 4.747906 3.558935 35 H 6.803951 8.074514 8.405416 7.547603 6.172040 36 H 2.933189 4.252979 5.274877 5.285297 4.288603 37 H 1.085256 2.133602 3.390319 3.873491 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143983 1.084202 41 H 8.266554 9.062849 8.692453 7.421074 6.435041 42 H 11.932646 12.932955 12.767780 11.560273 10.437074 43 H 11.063152 12.226244 12.335524 11.288840 10.022842 44 H 7.105365 8.265363 8.581991 7.805220 6.567996 45 H 5.426007 6.531224 6.837138 6.119690 4.926693 46 H 6.445122 7.430902 7.308482 6.148830 4.919207 47 H 6.777136 7.930995 8.083280 7.115116 5.804304 48 H 7.833739 8.935993 8.936165 7.821939 6.540018 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662979 5.659338 6.498409 7.268840 7.272443 33 H 3.142709 3.632318 4.046999 4.067669 3.625137 34 H 3.196989 3.610475 4.996079 5.879204 5.637321 35 H 2.762479 4.040980 4.999059 5.054659 4.101396 36 H 7.302288 8.318353 9.605450 10.031002 9.213100 37 H 8.343038 9.152861 10.522979 11.167865 10.523227 38 H 10.065566 10.646652 12.032749 12.861843 12.395182 39 H 8.167433 8.206774 9.491447 10.623770 10.601634 40 H 5.910744 6.143589 7.483082 8.490393 8.330110 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732736 3.979120 4.917234 4.973660 4.041816 45 H 3.462085 4.492249 5.717551 6.138235 5.431570 46 H 3.323469 3.655333 4.737614 5.442790 5.225404 47 H 4.009568 4.729382 5.642826 5.963886 5.409972 48 H 2.667218 3.192918 3.930888 4.239361 3.851914 31 32 33 34 35 31 C 0.000000 32 H 6.520187 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965043 4.924322 0.000000 35 H 2.829777 7.123278 4.806224 3.493010 0.000000 36 H 7.853215 8.691302 8.563095 5.244603 5.204532 37 H 9.145312 8.307487 9.275608 5.649948 6.815978 38 H 11.047879 9.056107 10.900371 7.038767 8.943675 39 H 9.459626 7.360749 9.483871 5.034967 8.086732 40 H 7.139328 6.438418 7.566556 2.776369 5.629824 41 H 3.369205 5.305069 4.174147 3.167978 4.521601 42 H 3.390749 8.057221 4.834889 6.932912 6.062095 43 H 2.135870 8.064428 4.148549 6.558733 4.572880 44 H 2.799370 5.152823 2.701385 3.637387 2.573020 45 H 4.103266 4.585097 3.798312 2.551289 3.016219 46 H 4.249016 7.400538 6.235325 2.668198 3.062461 47 H 4.431188 8.584758 6.843717 3.903108 2.516862 48 H 3.068434 7.892877 5.739114 3.761147 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315945 0.000000 38 H 4.714950 2.459014 0.000000 39 H 6.299192 4.958234 4.302894 0.000000 40 H 4.759166 4.298848 4.957968 2.474825 0.000000 41 H 8.218410 8.817412 10.107301 7.361408 5.456757 42 H 11.093868 12.251124 13.933726 11.599993 9.509241 43 H 9.721993 11.168119 13.144394 11.563663 9.248811 44 H 6.043239 7.113425 9.072556 8.321539 6.124903 45 H 4.824372 5.521362 7.348662 6.694418 4.615359 46 H 5.814201 6.882560 8.457417 6.374062 4.037185 47 H 5.374123 6.966560 8.862232 7.532000 5.144427 48 H 6.704068 8.114123 9.926235 8.087091 5.700885 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463440 5.973440 4.521667 0.000000 45 H 4.568170 7.197295 6.080687 1.773292 0.000000 46 H 3.496248 6.398245 6.060296 4.768122 4.402127 47 H 4.898807 6.878390 5.989542 4.921026 4.819254 48 H 3.556965 5.136670 4.548891 4.420033 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301960 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2729068603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000022 0.000015 -0.000021 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3517 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 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 -0.000000078 -0.000000836 -0.000000599 2 9 0.000000039 -0.000000060 -0.000000072 3 9 0.000000803 0.000001249 0.000000518 4 8 0.000000301 0.000000369 -0.000000116 5 7 -0.000000433 0.000000104 0.000000731 6 7 -0.000000675 0.000000306 0.000000660 7 7 -0.000000537 0.000000619 0.000001159 8 7 0.000000046 -0.000000272 -0.000000363 9 7 -0.000000360 -0.000000279 -0.000000051 10 6 -0.000000720 0.000000544 0.000000866 11 6 -0.000000463 0.000000393 0.000000700 12 6 -0.000000274 0.000000110 0.000000218 13 6 0.000000087 -0.000000076 0.000000005 14 6 0.000000244 -0.000000177 -0.000000414 15 6 0.000000588 -0.000000019 -0.000000517 16 6 0.000000064 -0.000000476 -0.000000339 17 6 -0.000000250 -0.000000916 -0.000000707 18 6 -0.000000132 -0.000000576 -0.000000383 19 6 -0.000000224 -0.000000412 -0.000000049 20 6 -0.000000173 -0.000000501 -0.000000431 21 6 -0.000000407 -0.000000862 -0.000000337 22 6 -0.000000584 -0.000000673 -0.000000324 23 6 -0.000000224 -0.000000428 -0.000000198 24 6 0.000000054 -0.000000180 -0.000000101 25 6 -0.000000023 -0.000000099 -0.000000253 26 6 0.000000268 0.000000377 0.000000133 27 6 0.000000488 0.000000700 0.000000284 28 6 0.000000678 0.000000924 0.000000291 29 6 0.000000608 0.000000799 0.000000326 30 6 0.000000358 0.000000500 0.000000173 31 6 0.000000203 0.000000276 0.000000022 32 1 -0.000000817 0.000000607 0.000001157 33 1 -0.000000501 0.000000421 0.000000679 34 1 0.000000052 0.000000082 0.000000235 35 1 0.000000174 -0.000000268 -0.000000368 36 1 -0.000000394 -0.000001100 -0.000000814 37 1 -0.000000554 -0.000001090 -0.000000491 38 1 -0.000000641 -0.000000947 -0.000000371 39 1 0.000000159 0.000000102 -0.000000044 40 1 0.000000252 -0.000000037 -0.000000166 41 1 0.000000513 0.000000769 0.000000336 42 1 0.000000716 0.000001002 0.000000362 43 1 0.000000352 0.000000391 0.000000081 44 1 -0.000000421 -0.000000155 0.000000171 45 1 -0.000000438 -0.000000231 0.000000116 46 1 0.000000760 0.000000120 -0.000000444 47 1 0.000000746 -0.000000233 -0.000000788 48 1 0.000000767 0.000000140 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000045 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 79 DE= 2.59D-11 DEPred=-1.99D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00245 0.00296 0.00337 0.00650 Eigenvalues --- 0.00808 0.00969 0.01388 0.01602 0.01647 Eigenvalues --- 0.01798 0.01886 0.02019 0.02064 0.02069 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02185 Eigenvalues --- 0.02196 0.02204 0.02210 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02266 0.02295 0.02366 Eigenvalues --- 0.02408 0.02471 0.02545 0.03108 0.04375 Eigenvalues --- 0.04682 0.04823 0.05157 0.05367 0.05555 Eigenvalues --- 0.05610 0.05979 0.06485 0.06618 0.07314 Eigenvalues --- 0.07395 0.08293 0.08723 0.09631 0.12557 Eigenvalues --- 0.14748 0.15412 0.15827 0.15920 0.15977 Eigenvalues --- 0.15994 0.16001 0.16005 0.16007 0.16017 Eigenvalues --- 0.16084 0.16127 0.16186 0.16748 0.18633 Eigenvalues --- 0.19128 0.19926 0.21136 0.21808 0.21966 Eigenvalues --- 0.22170 0.22892 0.23036 0.23448 0.23699 Eigenvalues --- 0.23908 0.24545 0.24747 0.24819 0.24967 Eigenvalues --- 0.25036 0.25142 0.25222 0.25900 0.26788 Eigenvalues --- 0.27754 0.29241 0.29623 0.30744 0.31137 Eigenvalues --- 0.32055 0.33155 0.33992 0.34447 0.34536 Eigenvalues --- 0.34618 0.34709 0.34812 0.35016 0.35345 Eigenvalues --- 0.35418 0.35460 0.35469 0.35498 0.35522 Eigenvalues --- 0.35691 0.35911 0.36086 0.36236 0.36714 Eigenvalues --- 0.38367 0.39450 0.41416 0.42188 0.42448 Eigenvalues --- 0.42855 0.44408 0.45362 0.45401 0.46266 Eigenvalues --- 0.46737 0.46903 0.47150 0.47653 0.47923 Eigenvalues --- 0.48033 0.49042 0.50445 0.50915 0.51490 Eigenvalues --- 0.52972 0.53503 0.54310 0.55895 0.59086 Eigenvalues --- 0.63552 0.67442 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.27008772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44105 0.55895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 -0.00000 0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R5 2.64891 0.00000 -0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 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0.00000 0.00000 3.13945 D97 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D99 3.13837 0.00000 0.00000 -0.00000 0.00000 3.13837 D100 0.00437 -0.00000 0.00000 0.00000 0.00000 0.00437 D101 -3.12671 -0.00000 0.00000 0.00000 0.00000 -3.12671 D102 0.01139 0.00000 0.00000 0.00000 0.00000 0.01139 D103 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D105 -0.01281 0.00000 -0.00000 -0.00000 -0.00000 -0.01281 D106 3.12641 -0.00000 -0.00000 -0.00000 -0.00000 3.12641 D107 -3.13851 0.00000 -0.00000 0.00000 -0.00000 -3.13851 D108 0.00070 -0.00000 -0.00000 0.00000 -0.00000 0.00070 D109 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D110 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D111 0.00385 -0.00000 -0.00000 0.00000 -0.00000 0.00385 D112 -3.13796 -0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D115 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D116 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.180974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962251 7.976458 6.689524 2 9 0 -2.018756 10.803916 2.789790 3 9 0 2.369899 9.382492 -0.061239 4 8 0 1.086279 8.435725 4.455819 5 7 0 1.114152 11.200280 5.100156 6 7 0 2.096287 10.928760 5.985910 7 7 0 2.723674 12.599146 4.592850 8 7 0 -0.483927 7.381197 6.490536 9 7 0 3.759246 4.203537 11.984446 10 6 0 3.034984 11.792279 5.640006 11 6 0 1.507074 12.193465 4.279038 12 6 0 -0.113064 10.439066 5.103834 13 6 0 -0.055377 9.197373 4.170505 14 6 0 -1.348501 8.336354 4.371878 15 6 0 -1.354746 7.108749 3.451424 16 6 0 -1.468039 7.891196 5.803583 17 6 0 -2.180922 7.281035 8.049386 18 6 0 -0.860355 7.035510 7.770728 19 6 0 2.978632 4.687943 11.271729 20 6 0 0.126796 6.442308 8.683741 21 6 0 -0.106235 6.378196 10.065412 22 6 0 0.822689 5.802362 10.916475 23 6 0 2.016649 5.281942 10.396581 24 6 0 2.264917 5.349389 9.019028 25 6 0 1.326713 5.924594 8.176032 26 6 0 0.058437 9.651185 2.719120 27 6 0 1.176155 9.303340 1.958988 28 6 0 1.283461 9.733289 0.644818 29 6 0 0.309815 10.510780 0.036320 30 6 0 -0.809802 10.865621 0.782224 31 6 0 -0.914503 10.434890 2.094897 32 1 0 3.977114 11.845159 6.168731 33 1 0 0.882159 12.584843 3.488357 34 1 0 0.932560 8.015380 5.323115 35 1 0 -2.212061 8.964405 4.134913 36 1 0 -2.731001 7.073121 8.955793 37 1 0 -1.014137 6.798733 10.485701 38 1 0 0.635793 5.759904 11.984136 39 1 0 3.189440 4.948559 8.617312 40 1 0 1.514681 5.971169 7.109265 41 1 0 1.956937 8.699805 2.404502 42 1 0 0.428939 10.828493 -0.993374 43 1 0 -1.603650 11.471433 0.359214 44 1 0 -0.937723 11.093532 4.815579 45 1 0 -0.268807 10.114818 6.134379 46 1 0 -0.466697 6.498852 3.631507 47 1 0 -2.242582 6.497893 3.634924 48 1 0 -1.359705 7.414538 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908424 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646607 4.245612 4.790392 0.000000 5 N 5.434720 3.912801 5.614380 2.838788 0.000000 6 N 5.899150 5.211943 6.247705 3.094596 1.350138 7 N 7.622010 5.381870 5.668559 4.475926 2.191973 8 N 2.556564 5.269367 7.421271 2.778066 4.367197 9 N 9.351452 12.707951 13.185233 9.040819 10.165844 10 C 7.185319 5.885651 6.225240 4.057858 2.081225 11 C 6.600641 4.071877 5.242522 3.785357 1.347234 12 C 4.086162 3.019864 5.827472 2.423163 1.444133 13 C 4.035593 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879917 2.438251 3.846703 15 C 3.717834 3.812207 5.601936 2.954366 5.055137 16 C 1.739205 4.227313 7.165882 2.938965 4.255884 17 C 1.715608 6.332483 9.534586 4.992157 5.908972 18 C 2.544082 6.352363 8.791050 4.091284 5.326907 19 C 8.191765 11.589749 12.281917 8.005217 9.163794 20 C 3.984060 7.639743 9.494780 4.771755 6.037818 21 C 4.701903 8.728082 10.849244 6.092869 7.028201 22 C 6.076149 9.956524 11.649953 6.981702 7.940532 23 C 6.766988 10.229367 11.238562 6.790036 7.993331 24 C 6.296933 9.322292 9.936205 5.633607 7.135456 25 C 4.981472 8.000722 8.994327 4.494838 6.110569 26 C 5.262449 2.376660 3.625666 2.355828 3.030439 27 C 6.423784 3.626213 2.347894 2.644806 3.670036 28 C 7.592826 4.080660 1.342357 4.030668 4.693695 29 C 7.835454 3.617979 2.350851 4.943756 5.173472 30 C 6.919284 2.344291 3.608545 4.795290 4.739001 31 C 5.598907 1.355889 4.067402 3.684256 3.705786 32 H 7.961964 6.960740 6.889151 4.786987 3.123184 33 H 6.801777 3.474911 5.006800 4.265305 2.137459 34 H 4.127729 4.785806 5.738136 0.975973 3.197855 35 H 2.839870 2.287033 6.227106 3.355820 4.122442 36 H 2.450606 7.241941 10.614105 6.056243 6.832611 37 H 4.426414 8.733716 11.373893 6.591735 7.273742 38 H 6.774360 10.817795 12.697296 8.002407 8.787246 39 H 7.122348 9.765783 9.780012 5.822511 7.467343 40 H 4.923443 7.382309 7.986529 3.646689 5.616097 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869115 4.506013 2.593669 5.987582 6.143196 43 H 7.357546 2.554524 4.508830 5.764843 5.471427 44 H 4.162516 2.314375 6.136071 3.360052 2.074263 45 H 3.483592 3.837115 6.773828 2.733711 2.039711 46 H 4.214568 4.653058 5.477045 2.615855 5.172953 47 H 3.469100 4.393880 6.577044 3.938321 5.960454 48 H 4.611253 3.474526 4.883864 3.352959 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415581 6.412247 0.000000 9 N 9.163870 11.233626 7.634467 0.000000 10 C 1.321539 1.358118 5.706468 9.917937 0.000000 11 C 2.204555 1.320292 5.657980 11.326277 2.085112 12 C 2.428804 3.601962 3.378024 10.060787 3.468266 13 C 3.305004 4.412885 2.977364 10.027334 4.294566 14 C 4.603502 5.899392 2.479622 10.055867 5.724203 15 C 5.738095 6.934034 3.173131 10.363670 6.781967 16 C 4.686625 6.418810 1.304024 8.895303 5.960068 17 C 5.988184 8.017793 2.306477 7.761527 7.304937 18 C 5.204297 7.341540 1.378436 6.864125 6.506957 19 C 8.225947 10.356619 6.488662 1.162745 9.065928 20 C 5.593339 7.834910 2.462649 5.394575 6.807648 21 C 6.496236 8.755429 3.732077 4.832575 7.665753 22 C 7.225821 9.476195 4.877387 3.510010 8.283386 23 C 7.165676 9.366144 5.090868 2.592474 8.126899 24 C 6.352765 8.506496 4.251783 3.512791 7.315847 25 C 5.516390 7.703268 2.870715 4.835625 6.616596 26 C 4.056716 4.393725 4.435153 11.367459 4.687824 27 C 4.439001 4.493815 5.194751 11.540804 4.816633 28 C 5.533273 5.086679 6.544343 12.856705 5.679717 29 C 6.226059 5.563268 7.216733 13.944089 6.361610 30 C 5.960510 5.478268 6.695687 13.811203 6.264113 31 C 4.944567 4.915293 5.369552 12.588760 5.478024 32 H 2.100172 2.150119 6.319131 9.605436 1.081645 33 H 3.233340 2.147391 6.160942 12.276296 3.145220 34 H 3.206453 4.975167 1.942034 8.178853 4.334233 35 H 5.083969 6.146749 3.322944 10.951600 6.147654 36 H 6.854843 8.906498 3.349887 7.715605 8.155457 37 H 6.854195 9.074234 4.072067 5.636175 8.050568 38 H 8.051636 10.284240 5.836266 3.489734 9.077095 39 H 6.624354 8.657061 4.892292 3.495330 7.464898 40 H 5.116435 7.191946 2.522982 5.650663 6.193171 41 H 4.220680 4.536696 4.938848 10.734993 4.603702 42 H 7.176385 6.293402 8.290120 14.946732 7.191807 43 H 6.756015 6.158014 7.454993 14.721719 7.036095 44 H 3.256077 3.965136 4.097908 10.996646 4.117077 45 H 2.505637 4.183675 2.765105 9.240765 3.738089 46 H 5.633488 6.950988 2.992137 9.638395 6.657042 47 H 6.632157 7.925062 3.468085 10.535679 7.739740 48 H 6.093885 6.953587 4.181058 11.328304 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380769 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893156 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969384 2.523619 1.504073 2.481474 17 C 7.207552 4.788055 4.820374 3.915443 4.674774 18 C 6.663416 4.388047 4.275891 3.671875 4.348123 19 C 10.363207 8.982033 8.942457 8.924288 9.262593 20 C 7.374441 5.370972 5.290828 4.935187 5.478709 21 C 8.360756 6.411550 6.534544 6.147678 6.770327 22 C 9.239598 7.494095 7.602974 7.346219 7.885104 23 C 9.244087 7.690564 7.641198 7.546569 7.933394 24 C 8.359617 6.847506 6.610515 6.601117 6.869900 25 C 7.383619 5.647284 5.354017 5.238792 5.560069 26 C 3.315882 2.517345 1.524932 2.537688 2.999556 27 C 3.720881 3.583575 2.533517 3.623670 3.667295 28 C 4.394317 4.725593 3.809221 4.771753 4.661050 29 C 4.718634 5.085633 4.353148 5.125934 5.099756 30 C 4.399862 4.398147 3.851319 4.424138 4.640654 31 C 3.705009 3.113844 2.564702 3.126796 3.619004 32 H 3.129434 4.454286 5.221558 6.625902 7.631912 33 H 1.081144 2.864366 3.580398 4.879150 5.915464 34 H 4.344716 2.648710 1.923964 2.492211 3.091436 35 H 4.927430 2.742120 2.169522 1.093772 2.155367 36 H 8.127191 5.746370 5.879659 4.951701 5.673925 37 H 8.601297 6.559608 6.823078 6.313075 7.049339 38 H 10.075633 8.354275 8.564271 8.277801 8.865033 39 H 8.610437 7.307306 6.953800 7.077695 7.211272 40 H 6.835730 5.160757 4.637864 4.613588 4.786178 41 H 3.990228 3.820514 2.723187 3.863752 3.820308 42 H 5.551923 6.133626 5.436981 6.177052 6.064178 43 H 5.055982 5.079276 4.700473 5.098558 5.353198 44 H 2.734000 1.091549 2.188624 2.822701 4.232414 45 H 3.304061 1.091520 2.178086 2.726735 4.173004 46 H 6.061657 4.221148 2.782395 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612761 5.701394 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723014 3.030479 2.503265 3.718677 1.402651 22 C 5.979325 4.407761 3.774787 2.452799 2.424645 23 C 6.328261 5.208195 4.271680 1.429730 2.802109 24 C 5.543900 4.943374 3.764118 2.453887 2.424551 25 C 4.160129 3.762908 2.486297 3.720414 1.401997 26 C 3.865436 6.248526 5.762350 10.310597 6.773350 27 C 4.875123 7.242419 6.562526 10.548836 7.383018 28 C 6.130001 8.534819 7.915337 11.885300 8.763145 29 C 6.579081 8.991343 8.559665 12.932997 9.558444 30 C 5.873204 8.218325 7.969409 12.749338 9.103674 31 C 4.531129 6.856133 6.616175 11.506439 7.774180 32 H 6.739202 7.892370 7.007156 8.846654 7.095141 33 H 5.737074 7.636480 7.222891 11.284374 8.080428 34 H 2.451356 4.203045 3.188337 7.116477 3.797053 35 H 2.118916 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080457 2.214749 6.607006 2.939208 37 H 4.829258 2.744018 2.729614 4.584264 2.162367 38 H 6.867878 5.072473 4.649563 2.673110 3.408425 39 H 6.186137 5.882497 4.633886 2.675498 3.408149 40 H 3.779937 4.032004 2.685358 4.595207 2.151085 41 H 4.892654 7.141394 6.285172 9.786041 6.919143 42 H 7.643616 10.058198 9.636310 13.951345 10.629038 43 H 6.517488 8.776755 8.669512 13.641701 9.878476 44 H 3.392984 5.151523 5.020602 9.902084 6.142456 45 H 2.547955 3.918388 3.536906 8.147956 4.488104 46 H 2.767531 4.802920 4.192388 8.574536 5.087288 47 H 2.691522 4.483814 4.393684 9.426440 5.577418 48 H 3.436165 5.707983 5.404844 10.243100 6.527680 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044102 9.088133 9.048109 7.941211 6.728588 27 C 8.712927 9.623844 9.384617 8.164759 7.077445 28 C 10.096312 11.007791 10.744717 9.503117 8.439622 29 C 10.855139 11.866340 11.729836 10.542838 9.397984 30 C 10.334871 11.445727 11.471798 10.379192 9.145864 31 C 8.979932 10.114267 10.201102 9.160492 7.895950 32 H 7.857834 8.307038 8.049469 7.297317 6.790212 33 H 9.097090 10.058953 10.116471 9.211521 8.156644 34 H 5.123363 6.016245 5.864042 4.747889 3.558915 35 H 6.803955 8.074517 8.405415 7.547599 6.172035 36 H 2.933184 4.252977 5.274881 5.285305 4.288611 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266565 9.062858 8.692449 7.421057 6.435024 42 H 11.932657 12.932964 12.767777 11.560259 10.437060 43 H 11.063164 12.226253 12.335522 11.288827 10.022829 44 H 7.105387 8.265378 8.581986 7.805195 6.567970 45 H 5.426029 6.531240 6.837131 6.119662 4.926663 46 H 6.445125 7.430907 7.308496 6.148851 4.919228 47 H 6.777129 7.930992 8.083291 7.115138 5.804326 48 H 7.833741 8.935997 8.936175 7.821954 6.540031 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662983 5.659342 6.498414 7.268846 7.272449 33 H 3.142704 3.632308 4.046988 4.067661 3.625135 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054661 4.101399 36 H 7.302292 8.318355 9.605452 10.031005 9.213104 37 H 8.343062 9.152883 10.523002 11.167888 10.523250 38 H 10.065581 10.646667 12.032764 12.861858 12.395197 39 H 8.167407 8.206747 9.491420 10.623745 10.601610 40 H 5.910714 6.143559 7.483054 8.490367 8.330085 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979118 4.917231 4.973657 4.041813 45 H 3.462085 4.492249 5.717550 6.138234 5.431568 46 H 3.323465 3.655330 4.737610 5.442785 5.225400 47 H 4.009568 4.729382 5.642827 5.963887 5.409972 48 H 2.667218 3.192921 3.930891 4.239361 3.851911 31 32 33 34 35 31 C 0.000000 32 H 6.520192 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965037 4.924314 0.000000 35 H 2.829779 7.123276 4.806225 3.493009 0.000000 36 H 7.853219 8.691310 8.563111 5.244604 5.204531 37 H 9.145336 8.307542 9.275658 5.649969 6.815986 38 H 11.047894 9.056142 10.900402 7.038781 8.943680 39 H 9.459602 7.360644 9.483805 5.034940 8.086725 40 H 7.139302 6.438319 7.566488 2.776327 5.629817 41 H 3.369205 5.305072 4.174136 3.167979 4.521602 42 H 3.390748 8.057227 4.834882 6.932912 6.062098 43 H 2.135870 8.064434 4.148549 6.558733 4.572883 44 H 2.799368 5.152823 2.701387 3.637386 2.573019 45 H 4.103265 4.585097 3.798313 2.551288 3.016214 46 H 4.249011 7.400539 6.235318 2.668205 3.062461 47 H 4.431187 8.584757 6.843715 3.903112 2.516863 48 H 3.068431 7.892881 5.739110 3.761153 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315929 0.000000 38 H 4.714944 2.459012 0.000000 39 H 6.299202 4.958233 4.302894 0.000000 40 H 4.759178 4.298849 4.957968 2.474824 0.000000 41 H 8.218411 8.817434 10.107315 7.361379 5.456724 42 H 11.093871 12.251147 13.933741 11.599968 9.509216 43 H 9.721998 11.168142 13.144409 11.563640 9.248788 44 H 6.043255 7.113468 9.072583 8.321498 6.124858 45 H 4.824386 5.521408 7.348690 6.694375 4.615307 46 H 5.814197 6.882558 8.457419 6.374088 4.037216 47 H 5.374112 6.966543 8.862224 7.532031 5.144464 48 H 6.704062 8.114121 9.926236 8.087109 5.700905 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973437 4.521665 0.000000 45 H 4.568170 7.197294 6.080686 1.773292 0.000000 46 H 3.496246 6.398240 6.060291 4.768121 4.402129 47 H 4.898808 6.878391 5.989542 4.921026 4.819253 48 H 3.556969 5.136670 4.548887 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2731246509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000012 -0.000009 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1607 127. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1331 705. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000137 -0.000000826 -0.000000718 2 9 0.000000038 -0.000000065 -0.000000080 3 9 0.000000841 0.000001240 0.000000495 4 8 0.000000188 0.000000298 0.000000124 5 7 -0.000000447 0.000000302 0.000000478 6 7 -0.000000544 0.000000243 0.000000727 7 7 -0.000000737 0.000000649 0.000000983 8 7 0.000000019 -0.000000350 -0.000000237 9 7 -0.000000292 -0.000000335 -0.000000001 10 6 -0.000000676 0.000000445 0.000001049 11 6 -0.000000523 0.000000391 0.000000758 12 6 -0.000000367 -0.000000067 0.000000211 13 6 0.000000112 0.000000144 0.000000021 14 6 0.000000250 -0.000000166 -0.000000334 15 6 0.000000657 -0.000000036 -0.000000530 16 6 0.000000045 -0.000000392 -0.000000428 17 6 -0.000000123 -0.000000908 -0.000000662 18 6 -0.000000090 -0.000000604 -0.000000418 19 6 -0.000000360 -0.000000319 -0.000000149 20 6 -0.000000159 -0.000000523 -0.000000431 21 6 -0.000000388 -0.000000785 -0.000000457 22 6 -0.000000420 -0.000000738 -0.000000312 23 6 -0.000000248 -0.000000411 -0.000000224 24 6 -0.000000048 -0.000000153 -0.000000125 25 6 -0.000000018 -0.000000210 -0.000000150 26 6 0.000000279 0.000000346 0.000000126 27 6 0.000000481 0.000000701 0.000000271 28 6 0.000000615 0.000000923 0.000000378 29 6 0.000000603 0.000000813 0.000000287 30 6 0.000000387 0.000000484 0.000000139 31 6 0.000000231 0.000000259 0.000000083 32 1 -0.000000764 0.000000622 0.000001176 33 1 -0.000000421 0.000000391 0.000000750 34 1 0.000000126 0.000000139 0.000000031 35 1 0.000000150 -0.000000300 -0.000000396 36 1 -0.000000365 -0.000001134 -0.000000770 37 1 -0.000000579 -0.000001024 -0.000000493 38 1 -0.000000631 -0.000000925 -0.000000370 39 1 0.000000115 0.000000088 -0.000000012 40 1 0.000000206 -0.000000026 -0.000000155 41 1 0.000000515 0.000000792 0.000000314 42 1 0.000000711 0.000000999 0.000000370 43 1 0.000000341 0.000000389 0.000000093 44 1 -0.000000379 -0.000000154 0.000000161 45 1 -0.000000425 -0.000000219 0.000000124 46 1 0.000000728 0.000000122 -0.000000453 47 1 0.000000727 -0.000000239 -0.000000774 48 1 0.000000775 0.000000128 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001240 RMS 0.000000495 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 0.000000019 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 80 DE= 5.46D-12 DEPred=-2.18D-11 R=-2.50D-01 Trust test=-2.50D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00255 0.00294 0.00341 0.00617 Eigenvalues --- 0.00801 0.00968 0.01411 0.01573 0.01632 Eigenvalues --- 0.01798 0.01886 0.02015 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02164 0.02176 0.02187 Eigenvalues --- 0.02194 0.02203 0.02209 0.02226 0.02233 Eigenvalues --- 0.02250 0.02255 0.02267 0.02296 0.02361 Eigenvalues --- 0.02408 0.02475 0.02545 0.03100 0.04438 Eigenvalues --- 0.04683 0.04834 0.05078 0.05347 0.05547 Eigenvalues --- 0.05606 0.05937 0.06447 0.06579 0.07288 Eigenvalues --- 0.07372 0.08287 0.08703 0.09656 0.12499 Eigenvalues --- 0.14555 0.15320 0.15822 0.15923 0.15978 Eigenvalues --- 0.15993 0.16001 0.16005 0.16008 0.16016 Eigenvalues --- 0.16088 0.16132 0.16177 0.16758 0.18511 Eigenvalues --- 0.19113 0.19638 0.21092 0.21710 0.22086 Eigenvalues --- 0.22202 0.22786 0.23061 0.23402 0.23693 Eigenvalues --- 0.23916 0.24631 0.24707 0.24824 0.24899 Eigenvalues --- 0.25038 0.25106 0.25263 0.25918 0.26865 Eigenvalues --- 0.27733 0.29218 0.29618 0.30623 0.31107 Eigenvalues --- 0.32182 0.33178 0.34047 0.34445 0.34536 Eigenvalues --- 0.34630 0.34707 0.34815 0.35003 0.35344 Eigenvalues --- 0.35418 0.35464 0.35470 0.35498 0.35530 Eigenvalues --- 0.35690 0.35907 0.36082 0.36282 0.36660 Eigenvalues --- 0.38438 0.39351 0.41379 0.42158 0.42417 Eigenvalues --- 0.42912 0.44449 0.45396 0.45855 0.46372 Eigenvalues --- 0.46458 0.46878 0.47004 0.47685 0.47976 Eigenvalues --- 0.48033 0.49041 0.49969 0.50862 0.51035 Eigenvalues --- 0.52953 0.53523 0.54270 0.55850 0.59106 Eigenvalues --- 0.63443 0.67323 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.10231195D-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= 2.16281144D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 -0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 0.00000 0.00000 1.94549 A28 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 -0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 -0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09317 A50 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 0.00000 0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 -0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A57 2.09451 -0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 0.00000 0.00000 -0.00000 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0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.043863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962247 7.976465 6.689526 2 9 0 -2.018758 10.803911 2.789788 3 9 0 2.369904 9.382497 -0.061236 4 8 0 1.086282 8.435729 4.455821 5 7 0 1.114145 11.200286 5.100157 6 7 0 2.096283 10.928769 5.985908 7 7 0 2.723660 12.599160 4.592850 8 7 0 -0.483925 7.381193 6.490535 9 7 0 3.759239 4.203521 11.984444 10 6 0 3.034975 11.792293 5.640005 11 6 0 1.507062 12.193474 4.279039 12 6 0 -0.113067 10.439066 5.103834 13 6 0 -0.055375 9.197374 4.170506 14 6 0 -1.348497 8.336351 4.371877 15 6 0 -1.354737 7.108745 3.451424 16 6 0 -1.468036 7.891195 5.803582 17 6 0 -2.180918 7.281043 8.049388 18 6 0 -0.860352 7.035511 7.770728 19 6 0 2.978626 4.687931 11.271727 20 6 0 0.126797 6.442306 8.683740 21 6 0 -0.106224 6.378216 10.065414 22 6 0 0.822698 5.802378 10.916478 23 6 0 2.016646 5.281934 10.396580 24 6 0 2.264904 5.349359 9.019024 25 6 0 1.326702 5.924568 8.176029 26 6 0 0.058439 9.651186 2.719121 27 6 0 1.176159 9.303343 1.958990 28 6 0 1.283464 9.733292 0.644819 29 6 0 0.309817 10.510780 0.036320 30 6 0 -0.809801 10.865618 0.782224 31 6 0 -0.914502 10.434888 2.094896 32 1 0 3.977106 11.845176 6.168729 33 1 0 0.882144 12.584850 3.488360 34 1 0 0.932563 8.015381 5.323116 35 1 0 -2.212059 8.964399 4.134909 36 1 0 -2.730996 7.073131 8.955796 37 1 0 -1.014116 6.798773 10.485705 38 1 0 0.635810 5.759937 11.984140 39 1 0 3.189417 4.948510 8.617306 40 1 0 1.514661 5.971127 7.109259 41 1 0 1.956942 8.699810 2.404504 42 1 0 0.428941 10.828492 -0.993374 43 1 0 -1.603651 11.471428 0.359212 44 1 0 -0.937728 11.093530 4.815579 45 1 0 -0.268809 10.114818 6.134379 46 1 0 -0.466686 6.498850 3.631511 47 1 0 -2.242572 6.497887 3.634923 48 1 0 -1.359692 7.414532 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908418 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646606 4.245612 4.790392 0.000000 5 N 5.434711 3.912799 5.614380 2.838789 0.000000 6 N 5.899144 5.211941 6.247702 3.094595 1.350138 7 N 7.622001 5.381866 5.668561 4.475929 2.191973 8 N 2.556565 5.269367 7.421271 2.778067 4.367202 9 N 9.351452 12.707954 13.185236 9.040822 10.165858 10 C 7.185312 5.885648 6.225238 4.057859 2.081225 11 C 6.600631 4.071874 5.242525 3.785360 1.347234 12 C 4.086153 3.019864 5.827472 2.423163 1.444133 13 C 4.035589 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006843 5.879916 2.438251 3.846703 15 C 3.717839 3.812209 5.601936 2.954365 5.055137 16 C 1.739205 4.227311 7.165882 2.938965 4.255884 17 C 1.715609 6.332479 9.534585 4.992156 5.908966 18 C 2.544082 6.352362 8.791050 4.091284 5.326907 19 C 8.191764 11.589752 12.281920 8.005219 9.163806 20 C 3.984060 7.639743 9.494781 4.771755 6.037823 21 C 4.701903 8.728075 10.849238 6.092862 7.028189 22 C 6.076149 9.956520 11.649948 6.981698 7.940525 23 C 6.766988 10.229369 11.238564 6.790038 7.993341 24 C 6.296932 9.322299 9.936214 5.633618 7.135482 25 C 4.981471 8.000729 8.994336 4.494850 6.110595 26 C 5.262446 2.376660 3.625666 2.355828 3.030439 27 C 6.423782 3.626213 2.347894 2.644806 3.670036 28 C 7.592824 4.080660 1.342358 4.030668 4.693695 29 C 7.835451 3.617979 2.350851 4.943756 5.173471 30 C 6.919280 2.344291 3.608545 4.795290 4.739000 31 C 5.598903 1.355889 4.067402 3.684255 3.705784 32 H 7.961958 6.960737 6.889147 4.786988 3.123184 33 H 6.801766 3.474907 5.006808 4.265309 2.137459 34 H 4.127727 4.785806 5.738136 0.975973 3.197859 35 H 2.839870 2.287033 6.227104 3.355820 4.122442 36 H 2.450606 7.241937 10.614105 6.056241 6.832604 37 H 4.426415 8.733703 11.373882 6.591722 7.273716 38 H 6.774360 10.817787 12.697288 8.002398 8.787231 39 H 7.122346 9.765796 9.780027 5.822528 7.467382 40 H 4.923440 7.382322 7.986544 3.646712 5.616139 41 H 6.563768 4.514629 2.591616 2.244034 3.772165 42 H 8.869113 4.506013 2.593669 5.987582 6.143195 43 H 7.357541 2.554524 4.508830 5.764843 5.471425 44 H 4.162504 2.314375 6.136073 3.360052 2.074263 45 H 3.483583 3.837116 6.773828 2.733710 2.039711 46 H 4.214573 4.653061 5.477047 2.615855 5.172954 47 H 3.469109 4.393880 6.577044 3.938321 5.960454 48 H 4.611258 3.474530 4.883862 3.352956 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415588 6.412253 0.000000 9 N 9.163887 11.233648 7.634467 0.000000 10 C 1.321539 1.358118 5.706475 9.917959 0.000000 11 C 2.204555 1.320292 5.657984 11.326293 2.085112 12 C 2.428804 3.601962 3.378026 10.060794 3.468266 13 C 3.305004 4.412886 2.977365 10.027337 4.294566 14 C 4.603503 5.899393 2.479622 10.055866 5.724204 15 C 5.738095 6.934035 3.173127 10.363663 6.781967 16 C 4.686626 6.418810 1.304024 8.895302 5.960069 17 C 5.988180 8.017787 2.306477 7.761525 7.304933 18 C 5.204299 7.341542 1.378436 6.864124 6.506960 19 C 8.225963 10.356638 6.488661 1.162745 9.065949 20 C 5.593346 7.834917 2.462649 5.394575 6.807656 21 C 6.496225 8.755418 3.732075 4.832575 7.665742 22 C 7.225816 9.476189 4.877385 3.510010 8.283382 23 C 7.165690 9.366160 5.090868 2.592474 8.126916 24 C 6.352797 8.506531 4.251784 3.512791 7.315884 25 C 5.516422 7.703300 2.870717 4.835625 6.616631 26 C 4.056714 4.393725 4.435154 11.367462 4.687822 27 C 4.438998 4.493817 5.194751 11.540807 4.816632 28 C 5.533269 5.086680 6.544343 12.856708 5.679715 29 C 6.226056 5.563267 7.216733 13.944092 6.361607 30 C 5.960507 5.478266 6.695688 13.811206 6.264110 31 C 4.944565 4.915290 5.369552 12.588763 5.478021 32 H 2.100172 2.150119 6.319138 9.605463 1.081645 33 H 3.233340 2.147390 6.160946 12.276311 3.145220 34 H 3.206457 4.975173 1.942035 8.178855 4.334237 35 H 5.083971 6.146749 3.322944 10.951601 6.147655 36 H 6.854837 8.906490 3.349886 7.715602 8.155450 37 H 6.854168 9.074205 4.072063 5.636176 8.050539 38 H 8.051621 10.284224 5.836264 3.489734 9.077079 39 H 6.624402 8.657114 4.892295 3.495329 7.464954 40 H 5.116485 7.191997 2.522985 5.650663 6.193225 41 H 4.220678 4.536700 4.938849 10.734996 4.603701 42 H 7.176382 6.293402 8.290120 14.946735 7.191804 43 H 6.756012 6.158011 7.454993 14.721722 7.036092 44 H 3.256078 3.965135 4.097909 10.996652 4.117077 45 H 2.505637 4.183675 2.765109 9.240772 3.738090 46 H 5.633488 6.950991 2.992131 9.638386 6.657043 47 H 6.632157 7.925062 3.468081 10.535671 7.739741 48 H 6.093883 6.953587 4.181055 11.328296 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380770 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969383 2.523619 1.504073 2.481474 17 C 7.207545 4.788048 4.820372 3.915443 4.674776 18 C 6.663416 4.388046 4.275890 3.671874 4.348122 19 C 10.363222 8.982039 8.942460 8.924287 9.262587 20 C 7.374446 5.370973 5.290829 4.935187 5.478706 21 C 8.360745 6.411539 6.534538 6.147675 6.770327 22 C 9.239591 7.494088 7.602969 7.346217 7.885102 23 C 9.244099 7.690569 7.641200 7.546569 7.933388 24 C 8.359646 6.847523 6.610525 6.601118 6.869891 25 C 7.383646 5.647301 5.354027 5.238793 5.560061 26 C 3.315883 2.517345 1.524932 2.537688 2.999557 27 C 3.720884 3.583575 2.533517 3.623670 3.667295 28 C 4.394319 4.725593 3.809221 4.771752 4.661050 29 C 4.718635 5.085634 4.353148 5.125934 5.099757 30 C 4.399861 4.398147 3.851319 4.424138 4.640655 31 C 3.705007 3.113844 2.564702 3.126795 3.619006 32 H 3.129434 4.454286 5.221558 6.625903 7.631912 33 H 1.081144 2.864366 3.580400 4.879151 5.915466 34 H 4.344721 2.648712 1.923964 2.492210 3.091433 35 H 4.927429 2.742121 2.169523 1.093772 2.155367 36 H 8.127183 5.746362 5.879656 4.951701 5.673929 37 H 8.601269 6.559585 6.823064 6.313070 7.049341 38 H 10.075617 8.354261 8.564262 8.277798 8.865032 39 H 8.610481 7.307331 6.953815 7.077697 7.211260 40 H 6.835774 5.160786 4.637883 4.613591 4.786165 41 H 3.990232 3.820514 2.723188 3.863752 3.820307 42 H 5.551924 6.133626 5.436981 6.177052 6.064178 43 H 5.055980 5.079276 4.700472 5.098558 5.353199 44 H 2.733999 1.091549 2.188624 2.822701 4.232414 45 H 3.304060 1.091520 2.178085 2.726736 4.173004 46 H 6.061660 4.221148 2.782395 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173112 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723013 3.030481 2.503264 3.718677 1.402651 22 C 5.979324 4.407761 3.774787 2.452799 2.424645 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943372 3.764117 2.453886 2.424551 25 C 4.160130 3.762906 2.486296 3.720413 1.401997 26 C 3.865436 6.248523 5.762349 10.310600 6.773350 27 C 4.875122 7.242418 6.562525 10.548839 7.383019 28 C 6.130001 8.534817 7.915336 11.885303 8.763146 29 C 6.579081 8.991342 8.559665 12.933000 9.558444 30 C 5.873202 8.218322 7.969408 12.749341 9.103674 31 C 4.531128 6.856130 6.616174 11.506441 7.774181 32 H 6.739204 7.892367 7.007160 8.846679 7.095151 33 H 5.737072 7.636472 7.222890 11.284387 8.080432 34 H 2.451356 4.203044 3.188337 7.116479 3.797054 35 H 2.118916 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080458 2.214748 6.607004 2.939207 37 H 4.829255 2.744021 2.729613 4.584264 2.162366 38 H 6.867876 5.072474 4.649563 2.673110 3.408425 39 H 6.186138 5.882494 4.633886 2.675498 3.408149 40 H 3.779939 4.032001 2.685357 4.595207 2.151085 41 H 4.892654 7.141393 6.285173 9.786044 6.919144 42 H 7.643615 10.058196 9.636310 13.951347 10.629039 43 H 6.517486 8.776752 8.669511 13.641704 9.878476 44 H 3.392981 5.151514 5.020598 9.902090 6.142456 45 H 2.547954 3.918380 3.536904 8.147962 4.488105 46 H 2.767530 4.802922 4.192385 8.574527 5.087283 47 H 2.691523 4.483819 4.393683 9.426433 5.577415 48 H 3.436165 5.707986 5.404842 10.243093 6.527676 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044096 9.088128 9.048111 7.941220 6.728597 27 C 8.712921 9.623839 9.384619 8.164768 7.077454 28 C 10.096306 11.007786 10.744719 9.503126 8.439630 29 C 10.855133 11.866336 11.729838 10.542846 9.397992 30 C 10.334865 11.445722 11.471799 10.379200 9.145872 31 C 8.979926 10.114263 10.201104 9.160500 7.895958 32 H 7.857824 8.307035 8.049490 7.297360 6.790250 33 H 9.097078 10.058946 10.116481 9.211547 8.156668 34 H 5.123357 6.016240 5.864044 4.747899 3.558926 35 H 6.803953 8.074515 8.405416 7.547601 6.172037 36 H 2.933187 4.252978 5.274878 5.285300 4.288606 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266559 9.062853 8.692452 7.421067 6.435034 42 H 11.932651 12.932959 12.767779 11.560267 10.437068 43 H 11.063158 12.226249 12.335524 11.288834 10.022836 44 H 7.105375 8.265370 8.581989 7.805209 6.567985 45 H 5.426017 6.531232 6.837136 6.119679 4.926680 46 H 6.445122 7.430903 7.308487 6.148838 4.919216 47 H 6.777132 7.930993 8.083284 7.115125 5.804313 48 H 7.833739 8.935994 8.936169 7.821945 6.540023 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662980 5.659340 6.498411 7.268842 7.272445 33 H 3.142707 3.632314 4.046994 4.067665 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762479 4.040981 4.999060 5.054660 4.101397 36 H 7.302289 8.318353 9.605451 10.031003 9.213101 37 H 8.343049 9.152871 10.522990 11.167875 10.523237 38 H 10.065573 10.646659 12.032756 12.861850 12.395189 39 H 8.167421 8.206763 9.491435 10.623759 10.601624 40 H 5.910730 6.143576 7.483069 8.490381 8.330099 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979119 4.917233 4.973659 4.041815 45 H 3.462085 4.492249 5.717550 6.138234 5.431569 46 H 3.323467 3.655332 4.737612 5.442788 5.225403 47 H 4.009568 4.729382 5.642827 5.963886 5.409972 48 H 2.667218 3.192919 3.930889 4.239361 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520189 0.000000 33 H 3.129220 4.160563 0.000000 34 H 4.437011 4.965041 4.924319 0.000000 35 H 2.829778 7.123277 4.806224 3.493010 0.000000 36 H 7.853216 8.691306 8.563100 5.244603 5.204531 37 H 9.145323 8.307513 9.275631 5.649958 6.815982 38 H 11.047886 9.056126 10.900386 7.038774 8.943677 39 H 9.459615 7.360706 9.483844 5.034955 8.086729 40 H 7.139316 6.438377 7.566527 2.776351 5.629821 41 H 3.369205 5.305071 4.174143 3.167979 4.521601 42 H 3.390748 8.057223 4.834886 6.932912 6.062096 43 H 2.135870 8.064430 4.148548 6.558733 4.572881 44 H 2.799369 5.152823 2.701386 3.637386 2.573019 45 H 4.103266 4.585097 3.798312 2.551289 3.016217 46 H 4.249014 7.400539 6.235322 2.668201 3.062461 47 H 4.431188 8.584758 6.843716 3.903110 2.516862 48 H 3.068433 7.892879 5.739112 3.761149 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315938 0.000000 38 H 4.714947 2.459013 0.000000 39 H 6.299196 4.958234 4.302894 0.000000 40 H 4.759172 4.298849 4.957968 2.474824 0.000000 41 H 8.218410 8.817422 10.107308 7.361396 5.456743 42 H 11.093869 12.251135 13.933733 11.599982 9.509230 43 H 9.721995 11.168129 13.144401 11.563653 9.248801 44 H 6.043245 7.113445 9.072569 8.321522 6.124883 45 H 4.824377 5.521383 7.348675 6.694400 4.615337 46 H 5.814199 6.882559 8.457417 6.374072 4.037198 47 H 5.374119 6.966552 8.862228 7.532012 5.144443 48 H 6.704065 8.114122 9.926235 8.087098 5.700893 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973438 4.521667 0.000000 45 H 4.568170 7.197295 6.080687 1.773292 0.000000 46 H 3.496248 6.398243 6.060294 4.768121 4.402128 47 H 4.898807 6.878390 5.989541 4.921026 4.819254 48 H 3.556967 5.136670 4.548889 4.420032 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730112488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000005 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1650 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1504. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000066 -0.000000847 -0.000000641 2 9 0.000000027 -0.000000055 -0.000000073 3 9 0.000000791 0.000001253 0.000000525 4 8 0.000000214 0.000000366 -0.000000001 5 7 -0.000000412 0.000000085 0.000000668 6 7 -0.000000652 0.000000310 0.000000636 7 7 -0.000000588 0.000000609 0.000001038 8 7 0.000000071 -0.000000296 -0.000000340 9 7 -0.000000338 -0.000000302 -0.000000032 10 6 -0.000000732 0.000000503 0.000000982 11 6 -0.000000486 0.000000461 0.000000761 12 6 -0.000000283 0.000000087 0.000000229 13 6 0.000000146 -0.000000027 0.000000045 14 6 0.000000250 -0.000000186 -0.000000374 15 6 0.000000615 -0.000000027 -0.000000519 16 6 0.000000001 -0.000000432 -0.000000383 17 6 -0.000000255 -0.000000916 -0.000000648 18 6 -0.000000149 -0.000000562 -0.000000458 19 6 -0.000000429 -0.000000275 -0.000000237 20 6 -0.000000179 -0.000000517 -0.000000393 21 6 -0.000000382 -0.000000849 -0.000000268 22 6 -0.000000412 -0.000000754 -0.000000372 23 6 -0.000000177 -0.000000456 -0.000000137 24 6 0.000000010 -0.000000181 0.000000033 25 6 0.000000067 -0.000000193 -0.000000239 26 6 0.000000267 0.000000377 0.000000120 27 6 0.000000484 0.000000697 0.000000277 28 6 0.000000697 0.000000912 0.000000276 29 6 0.000000587 0.000000810 0.000000329 30 6 0.000000368 0.000000494 0.000000168 31 6 0.000000223 0.000000266 0.000000012 32 1 -0.000000797 0.000000614 0.000001156 33 1 -0.000000471 0.000000411 0.000000693 34 1 0.000000087 0.000000113 0.000000127 35 1 0.000000167 -0.000000282 -0.000000384 36 1 -0.000000380 -0.000001121 -0.000000793 37 1 -0.000000578 -0.000001059 -0.000000510 38 1 -0.000000656 -0.000000936 -0.000000409 39 1 0.000000122 0.000000123 -0.000000043 40 1 0.000000231 -0.000000013 -0.000000183 41 1 0.000000513 0.000000774 0.000000337 42 1 0.000000720 0.000001000 0.000000363 43 1 0.000000351 0.000000389 0.000000089 44 1 -0.000000408 -0.000000164 0.000000175 45 1 -0.000000438 -0.000000228 0.000000110 46 1 0.000000747 0.000000123 -0.000000447 47 1 0.000000741 -0.000000235 -0.000000782 48 1 0.000000770 0.000000134 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000038 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 81 DE= -9.09D-12 DEPred=-2.04D-12 R= 4.45D+00 Trust test= 4.45D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00170 0.00247 0.00294 0.00336 0.00648 Eigenvalues --- 0.00811 0.00969 0.01393 0.01602 0.01652 Eigenvalues --- 0.01798 0.01885 0.02018 0.02064 0.02069 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02196 0.02204 0.02210 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02267 0.02296 0.02373 Eigenvalues --- 0.02413 0.02472 0.02548 0.03110 0.04418 Eigenvalues --- 0.04679 0.04795 0.05161 0.05370 0.05557 Eigenvalues --- 0.05612 0.05971 0.06479 0.06625 0.07319 Eigenvalues --- 0.07375 0.08290 0.08739 0.09652 0.12560 Eigenvalues --- 0.14799 0.15424 0.15836 0.15922 0.15977 Eigenvalues --- 0.15994 0.16001 0.16005 0.16007 0.16018 Eigenvalues --- 0.16081 0.16127 0.16189 0.16749 0.18610 Eigenvalues --- 0.19131 0.19897 0.21155 0.21897 0.22025 Eigenvalues --- 0.22165 0.22887 0.23038 0.23461 0.23701 Eigenvalues --- 0.23921 0.24623 0.24753 0.24848 0.24977 Eigenvalues --- 0.25036 0.25138 0.25283 0.25911 0.26842 Eigenvalues --- 0.27788 0.29245 0.29631 0.30771 0.31175 Eigenvalues --- 0.32160 0.33170 0.34007 0.34454 0.34537 Eigenvalues --- 0.34625 0.34708 0.34813 0.35033 0.35344 Eigenvalues --- 0.35418 0.35468 0.35483 0.35498 0.35525 Eigenvalues --- 0.35696 0.35907 0.36095 0.36229 0.36704 Eigenvalues --- 0.38338 0.39405 0.41299 0.41915 0.42475 Eigenvalues --- 0.42971 0.44456 0.45399 0.46029 0.46564 Eigenvalues --- 0.46765 0.46896 0.47124 0.47687 0.47960 Eigenvalues --- 0.48034 0.49091 0.50406 0.50977 0.52026 Eigenvalues --- 0.52946 0.53519 0.54276 0.55931 0.59143 Eigenvalues --- 0.63535 0.67541 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.35373620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69675627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54591 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93744 R19 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -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 0.000411 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.146277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962262 7.976438 6.689521 2 9 0 -2.018750 10.803934 2.789800 3 9 0 2.369871 9.382460 -0.061257 4 8 0 1.086272 8.435718 4.455814 5 7 0 1.114178 11.200267 5.100153 6 7 0 2.096296 10.928750 5.985924 7 7 0 2.723723 12.599106 4.592846 8 7 0 -0.483930 7.381211 6.490543 9 7 0 3.759262 4.203581 11.984454 10 6 0 3.035007 11.792253 5.640021 11 6 0 1.507123 12.193435 4.279023 12 6 0 -0.113049 10.439070 5.103832 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348509 8.336368 4.371884 15 6 0 -1.354774 7.108767 3.451424 16 6 0 -1.468045 7.891203 5.803588 17 6 0 -2.180934 7.281010 8.049380 18 6 0 -0.860361 7.035506 7.770728 19 6 0 2.978644 4.687978 11.271734 20 6 0 0.126793 6.442311 8.683742 21 6 0 -0.106276 6.378121 10.065404 22 6 0 0.822653 5.802297 10.916468 23 6 0 2.016657 5.281966 10.396585 24 6 0 2.264963 5.349489 9.019042 25 6 0 1.326752 5.924683 8.176046 26 6 0 0.058431 9.651183 2.719118 27 6 0 1.176140 9.303324 1.958978 28 6 0 1.283442 9.733270 0.644806 29 6 0 0.309800 10.510772 0.036315 30 6 0 -0.809808 10.865624 0.782226 31 6 0 -0.914505 10.434895 2.094899 32 1 0 3.977131 11.845130 6.168758 33 1 0 0.882224 12.584806 3.488326 34 1 0 0.932554 8.015377 5.323112 35 1 0 -2.212064 8.964429 4.134927 36 1 0 -2.731018 7.073086 8.955781 37 1 0 -1.014214 6.798586 10.485687 38 1 0 0.635726 5.759778 11.984121 39 1 0 3.189518 4.948727 8.617334 40 1 0 1.514750 5.971315 7.109287 41 1 0 1.956918 8.699780 2.404488 42 1 0 0.428921 10.828482 -0.993380 43 1 0 -1.603652 11.471445 0.359219 44 1 0 -0.937701 11.093547 4.815580 45 1 0 -0.268792 10.114823 6.134377 46 1 0 -0.466730 6.498860 3.631499 47 1 0 -2.242615 6.497920 3.634930 48 1 0 -1.359738 7.414559 2.402366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908439 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646613 4.245611 4.790394 0.000000 5 N 5.434752 3.912805 5.614387 2.838782 0.000000 6 N 5.899170 5.211947 6.247740 3.094608 1.350137 7 N 7.622043 5.381883 5.668571 4.475916 2.191973 8 N 2.556564 5.269364 7.421270 2.778063 4.367187 9 N 9.351452 12.707941 13.185232 9.040812 10.165811 10 C 7.185342 5.885660 6.225277 4.057862 2.081224 11 C 6.600679 4.071889 5.242513 3.785342 1.347235 12 C 4.086194 3.019862 5.827475 2.423163 1.444133 13 C 4.035604 2.888289 4.880973 1.401743 2.498738 14 C 2.846962 3.006842 5.879915 2.438251 3.846702 15 C 3.717814 3.812200 5.601928 2.954370 5.055136 16 C 1.739203 4.227315 7.165881 2.938966 4.255890 17 C 1.715608 6.332494 9.534587 4.992164 5.909000 18 C 2.544081 6.352366 8.791051 4.091286 5.326914 19 C 8.191765 11.589740 12.281915 8.005210 9.163763 20 C 3.984059 7.639743 9.494782 4.771755 6.037813 21 C 4.701900 8.728104 10.849268 6.092896 7.028252 22 C 6.076146 9.956540 11.649974 6.981723 7.940567 23 C 6.766989 10.229361 11.238561 6.790031 7.993307 24 C 6.296936 9.322265 9.936181 5.633575 7.135377 25 C 4.981476 8.000695 8.994302 4.494802 6.110490 26 C 5.262457 2.376660 3.625666 2.355828 3.030444 27 C 6.423786 3.626213 2.347894 2.644807 3.670042 28 C 7.592828 4.080661 1.342357 4.030670 4.693703 29 C 7.835457 3.617979 2.350851 4.943757 5.173479 30 C 6.919291 2.344291 3.608546 4.795291 4.739008 31 C 5.598917 1.355889 4.067402 3.684255 3.705792 32 H 7.961982 6.960750 6.889202 4.786997 3.123182 33 H 6.801822 3.474923 5.006760 4.265278 2.137460 34 H 4.127733 4.785804 5.738138 0.975972 3.197847 35 H 2.839872 2.287032 6.227105 3.355819 4.122440 36 H 2.450603 7.241953 10.614107 6.056251 6.832645 37 H 4.426410 8.733761 11.373938 6.591783 7.273846 38 H 6.774355 10.817823 12.697331 8.002440 8.787312 39 H 7.122351 9.765739 9.779966 5.822456 7.467219 40 H 4.923450 7.382262 7.986478 3.646614 5.615961 41 H 6.563769 4.514628 2.591617 2.244035 3.772168 42 H 8.869118 4.506012 2.593670 5.987583 6.143203 43 H 7.357555 2.554525 4.508830 5.764843 5.471433 44 H 4.162556 2.314374 6.136073 3.360053 2.074266 45 H 3.483627 3.837111 6.773830 2.733709 2.039710 46 H 4.214548 4.653052 5.477034 2.615861 5.172953 47 H 3.469068 4.393873 6.577036 3.938324 5.960454 48 H 4.611235 3.474516 4.883857 3.352965 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415568 6.412231 0.000000 9 N 9.163827 11.233569 7.634466 0.000000 10 C 1.321539 1.358118 5.706452 9.917879 0.000000 11 C 2.204555 1.320291 5.657968 11.326234 2.085112 12 C 2.428802 3.601963 3.378020 10.060770 3.468265 13 C 3.305014 4.412886 2.977361 10.027325 4.294573 14 C 4.603504 5.899392 2.479624 10.055868 5.724205 15 C 5.738105 6.934032 3.173143 10.363690 6.781975 16 C 4.686626 6.418813 1.304025 8.895303 5.960069 17 C 5.988201 8.017820 2.306477 7.761527 7.304955 18 C 5.204296 7.341542 1.378436 6.864125 6.506954 19 C 8.225908 10.356567 6.488660 1.162745 9.065875 20 C 5.593327 7.834896 2.462649 5.394575 6.807630 21 C 6.496284 8.755481 3.732084 4.832573 7.665801 22 C 7.225853 9.476227 4.877391 3.510009 8.283416 23 C 7.165643 9.366102 5.090867 2.592473 8.126856 24 C 6.352670 8.506387 4.251778 3.512792 7.315734 25 C 5.516296 7.703166 2.870708 4.835625 6.616489 26 C 4.056734 4.393733 4.435152 11.367453 4.687842 27 C 4.439030 4.493823 5.194750 11.540800 4.816661 28 C 5.533303 5.086693 6.544343 12.856702 5.679750 29 C 6.226084 5.563285 7.216732 13.944084 6.361640 30 C 5.960528 5.478286 6.695686 13.811196 6.264137 31 C 4.944582 4.915307 5.369549 12.588752 5.478043 32 H 2.100172 2.150119 6.319112 9.605367 1.081645 33 H 3.233340 2.147391 6.160931 12.276257 3.145220 34 H 3.206456 4.975153 1.942032 8.178848 4.334228 35 H 5.083966 6.146751 3.322943 10.951598 6.147654 36 H 6.854865 8.906532 3.349888 7.715611 8.155481 37 H 6.854298 9.074347 4.072079 5.636171 8.050676 38 H 8.051702 10.284313 5.836272 3.489731 9.077164 39 H 6.624208 8.656891 4.892283 3.495333 7.464725 40 H 5.116278 7.191780 2.522969 5.650662 6.192999 41 H 4.220713 4.536699 4.938847 10.734990 4.603731 42 H 7.176411 6.293421 8.290119 14.946728 7.191839 43 H 6.756030 6.158034 7.454992 14.721711 7.036117 44 H 3.256072 3.965141 4.097907 10.996629 4.117075 45 H 2.505626 4.183674 2.765098 9.240747 3.738081 46 H 5.633503 6.950984 2.992152 9.638422 6.657052 47 H 6.632163 7.925061 3.468098 10.535705 7.739745 48 H 6.093898 6.953588 4.181069 11.328326 6.997171 11 12 13 14 15 11 C 0.000000 12 C 2.526472 0.000000 13 C 3.380765 1.554425 0.000000 14 C 4.800023 2.546265 1.566547 0.000000 15 C 5.893151 3.919599 2.562769 1.534369 0.000000 16 C 5.448405 2.969394 2.523622 1.504073 2.481473 17 C 7.207585 4.788084 4.820385 3.915443 4.674763 18 C 6.663424 4.388059 4.275894 3.671875 4.348125 19 C 10.363169 8.982018 8.942449 8.924288 9.262612 20 C 7.374435 5.370975 5.290828 4.935189 5.478718 21 C 8.360810 6.411595 6.534571 6.147686 6.770327 22 C 9.239633 7.494128 7.602993 7.346226 7.885108 23 C 9.244057 7.690553 7.641192 7.546571 7.933411 24 C 8.359528 6.847456 6.610485 6.601113 6.869929 25 C 7.383534 5.647231 5.353984 5.238787 5.560098 26 C 3.315880 2.517346 1.524933 2.537686 2.999550 27 C 3.720873 3.583578 2.533518 3.623668 3.667288 28 C 4.394312 4.725596 3.809222 4.771751 4.661041 29 C 4.718634 5.085634 4.353148 5.125932 5.099747 30 C 4.399868 4.398147 3.851319 4.424136 4.640645 31 C 3.705016 3.113844 2.564702 3.126793 3.618995 32 H 3.129434 4.454284 5.221567 6.625904 7.631923 33 H 1.081144 2.864369 3.580386 4.879146 5.915448 34 H 4.344700 2.648709 1.923961 2.492211 3.091444 35 H 4.927432 2.742117 2.169521 1.093772 2.155366 36 H 8.127231 5.746402 5.879670 4.951700 5.673911 37 H 8.601408 6.559694 6.823128 6.313090 7.049329 38 H 10.075704 8.354329 8.564303 8.277811 8.865031 39 H 8.610295 7.307224 6.953749 7.077686 7.211309 40 H 6.835585 5.160661 4.637800 4.613578 4.786222 41 H 3.990216 3.820517 2.723187 3.863750 3.820302 42 H 5.551923 6.133626 5.436982 6.177050 6.064168 43 H 5.055992 5.079276 4.700473 5.098557 5.353189 44 H 2.734010 1.091549 2.188628 2.822705 4.232416 45 H 3.304064 1.091520 2.178085 2.726732 4.173004 46 H 6.061648 4.221151 2.782394 2.168442 1.092262 47 H 6.849400 4.714381 3.515380 2.173113 1.093192 48 H 5.880339 4.242619 2.829505 2.174594 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469677 4.231836 0.000000 21 C 4.723019 3.030473 2.503266 3.718675 1.402652 22 C 5.979329 4.407756 3.774788 2.452798 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543898 4.943381 3.764119 2.453886 2.424552 25 C 4.160126 3.762915 2.486297 3.720413 1.401997 26 C 3.865438 6.248533 5.762352 10.310591 6.773350 27 C 4.875123 7.242423 6.562528 10.548832 7.383019 28 C 6.130002 8.534823 7.915338 11.885297 8.763147 29 C 6.579081 8.991348 8.559667 12.932993 9.558445 30 C 5.873204 8.218332 7.969411 12.749332 9.103674 31 C 4.531131 6.856142 6.616178 11.506431 7.774180 32 H 6.739201 7.892382 7.007148 8.846591 7.095118 33 H 5.737081 7.636517 7.222901 11.284339 8.080425 34 H 2.451357 4.203052 3.188340 7.116472 3.797054 35 H 2.118917 4.261199 4.332077 9.806401 5.702899 36 H 3.492956 1.080457 2.214751 6.607013 2.939213 37 H 4.829268 2.744004 2.729616 4.584261 2.162368 38 H 6.867883 5.072465 4.649563 2.673109 3.408425 39 H 6.186131 5.882505 4.633886 2.675500 3.408149 40 H 3.779932 4.032017 2.685360 4.595205 2.151086 41 H 4.892652 7.141396 6.285173 9.786038 6.919144 42 H 7.643616 10.058202 9.636312 13.951341 10.629039 43 H 6.517489 8.776763 8.669515 13.641695 9.878477 44 H 3.392997 5.151556 5.020615 9.902070 6.142461 45 H 2.547962 3.918420 3.536918 8.147940 4.488106 46 H 2.767531 4.802909 4.192392 8.574561 5.087301 47 H 2.691519 4.483794 4.393683 9.426463 5.577427 48 H 3.436165 5.707974 5.404847 10.243119 6.527689 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402380 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412436 1.386265 0.000000 26 C 8.044127 9.088152 9.048105 7.941184 6.728559 27 C 8.712953 9.623865 9.384615 8.164732 7.077417 28 C 10.096337 11.007812 10.744715 9.503092 8.439596 29 C 10.855163 11.866360 11.729832 10.542812 9.397958 30 C 10.334894 11.445745 11.471793 10.379167 9.145838 31 C 8.979955 10.114285 10.201097 9.160465 7.895922 32 H 7.857878 8.307065 8.049417 7.297191 6.790096 33 H 9.097144 10.058989 10.116444 9.211438 8.156565 34 H 5.123389 6.016264 5.864038 4.747860 3.558880 35 H 6.803962 8.074521 8.405413 7.547592 6.172027 36 H 2.933174 4.252972 5.274888 5.285320 4.288627 37 H 1.085256 2.133599 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157671 3.407996 3.873777 39 H 3.873284 3.408321 2.156939 1.084796 2.148748 40 H 3.395858 3.873267 3.396092 2.143981 1.084201 41 H 8.266590 9.062879 8.692447 7.421029 6.434994 42 H 11.932681 12.932983 12.767774 11.560235 10.437036 43 H 11.063187 12.226271 12.335517 11.288802 10.022804 44 H 7.105432 8.265410 8.581976 7.805149 6.567924 45 H 5.426079 6.531273 6.837120 6.119609 4.926606 46 H 6.445126 7.430914 7.308518 6.148888 4.919265 47 H 6.777116 7.930987 8.083311 7.115182 5.804370 48 H 7.833743 8.936003 8.936192 7.821980 6.540056 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410428 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383864 1.391340 0.000000 31 C 1.396588 2.381118 2.725072 2.396341 1.385496 32 H 5.663006 5.659379 6.498458 7.268885 7.272478 33 H 3.142683 3.632274 4.046954 4.067636 3.625125 34 H 3.196989 3.610476 4.996081 5.879204 5.637320 35 H 2.762479 4.040981 4.999062 5.054661 4.101398 36 H 7.302300 8.318360 9.605456 10.031009 9.213111 37 H 8.343109 9.152930 10.523048 11.167932 10.523295 38 H 10.065614 10.646701 12.032798 12.861891 12.395228 39 H 8.167359 8.206699 9.491374 10.623700 10.601566 40 H 5.910658 6.143502 7.483002 8.490318 8.330038 41 H 2.146722 1.082755 2.148989 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165285 1.084501 44 H 2.732736 3.979120 4.917234 4.973657 4.041813 45 H 3.462084 4.492250 5.717552 6.138233 5.431567 46 H 3.323458 3.655320 4.737599 5.442774 5.225389 47 H 4.009562 4.729376 5.642819 5.963878 5.409963 48 H 2.667212 3.192915 3.930883 4.239350 3.851899 31 32 33 34 35 31 C 0.000000 32 H 6.520214 0.000000 33 H 3.129215 4.160563 0.000000 34 H 4.437009 4.965035 4.924292 0.000000 35 H 2.829778 7.123274 4.806229 3.493008 0.000000 36 H 7.853228 8.691328 8.563156 5.244613 5.204530 37 H 9.145382 8.307648 9.275768 5.650015 6.816001 38 H 11.047925 9.056210 10.900472 7.038812 8.943687 39 H 9.459556 7.360451 9.483671 5.034891 8.086712 40 H 7.139251 6.438138 7.566353 2.776250 5.629804 41 H 3.369205 5.305112 4.174098 3.167980 4.521600 42 H 3.390748 8.057269 4.834857 6.932913 6.062098 43 H 2.135871 8.064461 4.148549 6.558733 4.572883 44 H 2.799369 5.152819 2.701404 3.637385 2.573020 45 H 4.103263 4.585086 3.798320 2.551285 3.016208 46 H 4.249002 7.400554 6.235296 2.668216 3.062461 47 H 4.431179 8.584765 6.843704 3.903118 2.516863 48 H 3.068419 7.892898 5.739090 3.761162 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315897 0.000000 38 H 4.714932 2.459010 0.000000 39 H 6.299222 4.958234 4.302895 0.000000 40 H 4.759201 4.298851 4.957967 2.474821 0.000000 41 H 8.218414 8.817479 10.107350 7.361328 5.456662 42 H 11.093874 12.251191 13.933774 11.599924 9.509170 43 H 9.722006 11.168187 13.144439 11.563597 9.248744 44 H 6.043291 7.113554 9.072637 8.321423 6.124775 45 H 4.824422 5.521502 7.348747 6.694291 4.615206 46 H 5.814183 6.882548 8.457420 6.374136 4.037273 47 H 5.374087 6.966509 8.862205 7.532092 5.144537 48 H 6.704049 8.114116 9.926238 8.087143 5.700942 41 42 43 44 45 41 H 0.000000 42 H 4.290881 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463441 5.973436 4.521664 0.000000 45 H 4.568173 7.197293 6.080684 1.773292 0.000000 46 H 3.496237 6.398228 6.060281 4.768125 4.402132 47 H 4.898801 6.878381 5.989533 4.921029 4.819253 48 H 3.556966 5.136659 4.548875 4.420030 4.733866 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301954 0.0722034 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730064704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000036 -0.000022 0.000030 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2818 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3140 1503. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 5 cycles NFock= 5 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 -0.000000779 -0.000000891 -0.000000598 2 9 0.000000097 -0.000000147 -0.000000245 3 9 0.000001188 0.000001137 0.000000236 4 8 0.000000992 0.000000152 -0.000000556 5 7 -0.000001371 0.000000738 0.000000136 6 7 -0.000000133 0.000000661 0.000000683 7 7 -0.000000184 0.000000872 0.000001399 8 7 -0.000000850 -0.000000065 -0.000000868 9 7 -0.000000509 -0.000000167 -0.000000248 10 6 -0.000000262 0.000000215 0.000000989 11 6 -0.000001217 -0.000000744 0.000001191 12 6 0.000000198 -0.000001148 -0.000000322 13 6 -0.000000743 0.000001789 0.000000052 14 6 0.000000185 -0.000000530 -0.000000554 15 6 0.000000716 -0.000000172 -0.000000320 16 6 0.000001366 -0.000000405 -0.000000240 17 6 -0.000000211 -0.000000533 -0.000001109 18 6 0.000000039 -0.000000910 0.000000173 19 6 0.000000211 -0.000000745 0.000000389 20 6 -0.000000157 -0.000000559 -0.000000028 21 6 -0.000000515 -0.000000649 -0.000001130 22 6 0.000000138 -0.000000968 -0.000000488 23 6 -0.000000716 -0.000000187 0.000000075 24 6 -0.000000229 -0.000000072 -0.000000247 25 6 -0.000000088 -0.000000235 -0.000000186 26 6 0.000000580 -0.000000073 0.000000180 27 6 0.000000544 0.000000646 0.000000377 28 6 -0.000000085 0.000001219 0.000000858 29 6 0.000000894 0.000000647 0.000000035 30 6 0.000000370 0.000000421 0.000000267 31 6 -0.000000028 0.000000795 0.000000146 32 1 -0.000000697 0.000000699 0.000001163 33 1 -0.000000543 0.000000581 0.000000623 34 1 -0.000000061 -0.000000161 0.000000797 35 1 0.000000038 -0.000000228 -0.000000383 36 1 -0.000000111 -0.000001246 -0.000000740 37 1 -0.000000557 -0.000000955 -0.000000538 38 1 -0.000000542 -0.000000949 -0.000000348 39 1 0.000000149 0.000000053 0.000000115 40 1 0.000000090 0.000000027 -0.000000178 41 1 0.000000572 0.000000817 0.000000302 42 1 0.000000720 0.000000970 0.000000422 43 1 0.000000300 0.000000390 0.000000149 44 1 -0.000000422 -0.000000068 -0.000000057 45 1 -0.000000511 -0.000000048 0.000000358 46 1 0.000000687 0.000000188 -0.000000538 47 1 0.000000639 -0.000000302 -0.000000795 48 1 0.000000809 0.000000145 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000842 RMS 0.000000193 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 82 DE= 5.00D-12 DEPred=-3.15D-11 R=-1.59D-01 Trust test=-1.59D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00176 0.00253 0.00296 0.00344 0.00614 Eigenvalues --- 0.00800 0.00969 0.01423 0.01564 0.01627 Eigenvalues --- 0.01798 0.01887 0.02018 0.02066 0.02069 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02188 Eigenvalues --- 0.02195 0.02203 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02267 0.02299 0.02357 Eigenvalues --- 0.02411 0.02477 0.02549 0.03101 0.04412 Eigenvalues --- 0.04680 0.04856 0.05122 0.05365 0.05554 Eigenvalues --- 0.05603 0.05961 0.06453 0.06591 0.07221 Eigenvalues --- 0.07367 0.08294 0.08735 0.09647 0.12499 Eigenvalues --- 0.14844 0.15407 0.15802 0.15922 0.15978 Eigenvalues --- 0.15993 0.16000 0.16005 0.16008 0.16018 Eigenvalues --- 0.16093 0.16137 0.16200 0.16767 0.18603 Eigenvalues --- 0.19127 0.19611 0.21084 0.21833 0.22138 Eigenvalues --- 0.22194 0.22912 0.23134 0.23369 0.23697 Eigenvalues --- 0.23906 0.24495 0.24685 0.24816 0.24914 Eigenvalues --- 0.25046 0.25117 0.25258 0.25905 0.26820 Eigenvalues --- 0.27802 0.29265 0.29625 0.30637 0.31078 Eigenvalues --- 0.32111 0.33185 0.34178 0.34450 0.34542 Eigenvalues --- 0.34638 0.34692 0.34825 0.35031 0.35346 Eigenvalues --- 0.35419 0.35465 0.35470 0.35499 0.35532 Eigenvalues --- 0.35689 0.35903 0.36089 0.36315 0.36732 Eigenvalues --- 0.38402 0.39390 0.41346 0.42051 0.42452 Eigenvalues --- 0.42851 0.44428 0.45396 0.45663 0.46440 Eigenvalues --- 0.46601 0.46906 0.47250 0.47672 0.47964 Eigenvalues --- 0.48038 0.49083 0.49951 0.50653 0.51031 Eigenvalues --- 0.52940 0.53560 0.54268 0.55965 0.59173 Eigenvalues --- 0.63585 0.67386 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.45011392D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41967 0.58033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54591 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 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-3.13423 0.00000 -0.00000 0.00000 -0.00000 -3.13423 D99 3.13837 -0.00000 -0.00000 0.00000 -0.00000 3.13837 D100 0.00437 0.00000 -0.00000 0.00000 -0.00000 0.00437 D101 -3.12671 0.00000 -0.00000 0.00000 0.00000 -3.12670 D102 0.01139 -0.00000 -0.00000 0.00000 0.00000 0.01139 D103 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D105 -0.01280 -0.00000 -0.00000 -0.00000 -0.00000 -0.01281 D106 3.12641 0.00000 0.00000 -0.00000 0.00000 3.12641 D107 -3.13851 -0.00000 0.00000 -0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D111 0.00384 0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.239154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962255 7.976453 6.689524 2 9 0 -2.018755 10.803920 2.789791 3 9 0 2.369895 9.382485 -0.061241 4 8 0 1.086276 8.435722 4.455817 5 7 0 1.114157 11.200276 5.100156 6 7 0 2.096291 10.928753 5.985910 7 7 0 2.723685 12.599135 4.592849 8 7 0 -0.483929 7.381201 6.490538 9 7 0 3.759251 4.203549 11.984448 10 6 0 3.034991 11.792268 5.640006 11 6 0 1.507084 12.193458 4.279036 12 6 0 -0.113061 10.439066 5.103833 13 6 0 -0.055378 9.197372 4.170505 14 6 0 -1.348504 8.336357 4.371879 15 6 0 -1.354754 7.108753 3.451424 16 6 0 -1.468041 7.891198 5.803584 17 6 0 -2.180925 7.281030 8.049385 18 6 0 -0.860356 7.035509 7.770728 19 6 0 2.978635 4.687953 11.271730 20 6 0 0.126796 6.442309 8.683741 21 6 0 -0.106246 6.378177 10.065410 22 6 0 0.822680 5.802345 10.916473 23 6 0 2.016651 5.281949 10.396582 24 6 0 2.264930 5.349417 9.019032 25 6 0 1.326724 5.924619 8.176036 26 6 0 0.058435 9.651184 2.719120 27 6 0 1.176152 9.303337 1.958987 28 6 0 1.283458 9.733286 0.644816 29 6 0 0.309814 10.510779 0.036319 30 6 0 -0.809802 10.865622 0.782225 31 6 0 -0.914503 10.434892 2.094897 32 1 0 3.977122 11.845145 6.168731 33 1 0 0.882170 12.584837 3.488355 34 1 0 0.932557 8.015379 5.323115 35 1 0 -2.212063 8.964411 4.134916 36 1 0 -2.731005 7.073114 8.955791 37 1 0 -1.014157 6.798694 10.485698 38 1 0 0.635776 5.759871 11.984132 39 1 0 3.189460 4.948605 8.617318 40 1 0 1.514699 5.971208 7.109271 41 1 0 1.956933 8.699799 2.404500 42 1 0 0.428938 10.828492 -0.993375 43 1 0 -1.603649 11.471437 0.359215 44 1 0 -0.937718 11.093535 4.815578 45 1 0 -0.268806 10.114818 6.134378 46 1 0 -0.466706 6.498854 3.631504 47 1 0 -2.242591 6.497899 3.634926 48 1 0 -1.359715 7.414542 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908429 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434727 3.912802 5.614380 2.838787 0.000000 6 N 5.899155 5.211944 6.247707 3.094595 1.350138 7 N 7.622017 5.381872 5.668558 4.475924 2.191973 8 N 2.556564 5.269367 7.421271 2.778065 4.367193 9 N 9.351453 12.707949 13.185231 9.040816 10.165834 10 C 7.185324 5.885653 6.225241 4.057856 2.081225 11 C 6.600649 4.071880 5.242520 3.785355 1.347234 12 C 4.086169 3.019864 5.827471 2.423163 1.444133 13 C 4.035596 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717829 3.812206 5.601936 2.954367 5.055136 16 C 1.739205 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332486 9.534586 4.992158 5.908976 18 C 2.544082 6.352365 8.791050 4.091284 5.326907 19 C 8.191766 11.589747 12.281915 8.005214 9.163785 20 C 3.984060 7.639743 9.494780 4.771754 6.037815 21 C 4.701902 8.728088 10.849249 6.092875 7.028212 22 C 6.076149 9.956529 11.649957 6.981707 7.940539 23 C 6.766989 10.229366 11.238561 6.790034 7.993323 24 C 6.296935 9.322285 9.936197 5.633598 7.135434 25 C 4.981474 8.000715 8.994319 4.494828 6.110546 26 C 5.262452 2.376660 3.625666 2.355828 3.030440 27 C 6.423785 3.626213 2.347894 2.644805 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693696 29 C 7.835456 3.617979 2.350851 4.943756 5.173473 30 C 6.919287 2.344291 3.608545 4.795290 4.739002 31 C 5.598911 1.355888 4.067402 3.684256 3.705787 32 H 7.961969 6.960742 6.889153 4.786986 3.123184 33 H 6.801786 3.474914 5.006797 4.265302 2.137459 34 H 4.127729 4.785806 5.738137 0.975973 3.197852 35 H 2.839871 2.287034 6.227107 3.355820 4.122441 36 H 2.450605 7.241945 10.614106 6.056244 6.832617 37 H 4.426414 8.733729 11.373904 6.591748 7.273768 38 H 6.774359 10.817803 12.697303 8.002415 8.787262 39 H 7.122349 9.765771 9.779999 5.822496 7.467309 40 H 4.923445 7.382297 7.986514 3.646668 5.616059 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869117 4.506013 2.593669 5.987582 6.143197 43 H 7.357549 2.554524 4.508830 5.764843 5.471428 44 H 4.162526 2.314375 6.136070 3.360052 2.074263 45 H 3.483599 3.837114 6.773828 2.733712 2.039710 46 H 4.214565 4.653056 5.477043 2.615856 5.172953 47 H 3.469093 4.393879 6.577045 3.938321 5.960454 48 H 4.611248 3.474523 4.883866 3.352961 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415576 6.412242 0.000000 9 N 9.163857 11.233610 7.634467 0.000000 10 C 1.321539 1.358118 5.706463 9.917921 0.000000 11 C 2.204555 1.320292 5.657976 11.326265 2.085112 12 C 2.428804 3.601962 3.378022 10.060782 3.468266 13 C 3.305004 4.412885 2.977363 10.027331 4.294566 14 C 4.603501 5.899392 2.479623 10.055867 5.724202 15 C 5.738095 6.934033 3.173134 10.363675 6.781967 16 C 4.686624 6.418809 1.304024 8.895303 5.960067 17 C 5.988187 8.017798 2.306477 7.761527 7.304940 18 C 5.204295 7.341539 1.378436 6.864125 6.506955 19 C 8.225935 10.356604 6.488662 1.162745 9.065913 20 C 5.593334 7.834905 2.462649 5.394576 6.807641 21 C 6.496247 8.755441 3.732079 4.832575 7.665765 22 C 7.225829 9.476202 4.877388 3.510010 8.283393 23 C 7.165666 9.366132 5.090868 2.592473 8.126886 24 C 6.352737 8.506466 4.251782 3.512791 7.315814 25 C 5.516362 7.703239 2.870714 4.835625 6.616565 26 C 4.056718 4.393726 4.435153 11.367457 4.687825 27 C 4.439003 4.493815 5.194750 11.540802 4.816634 28 C 5.533275 5.086679 6.544343 12.856702 5.679719 29 C 6.226061 5.563269 7.216733 13.944087 6.361612 30 C 5.960512 5.478270 6.695687 13.811201 6.264115 31 C 4.944569 4.915294 5.369551 12.588758 5.478026 32 H 2.100172 2.150119 6.319124 9.605416 1.081645 33 H 3.233340 2.147391 6.160939 12.276286 3.145220 34 H 3.206450 4.975163 1.942033 8.178851 4.334229 35 H 5.083968 6.146749 3.322944 10.951600 6.147653 36 H 6.854847 8.906504 3.349886 7.715607 8.155461 37 H 6.854222 9.074263 4.072070 5.636174 8.050596 38 H 8.051653 10.284258 5.836268 3.489733 9.077113 39 H 6.624312 8.657015 4.892290 3.495330 7.464849 40 H 5.116389 7.191901 2.522979 5.650662 6.193122 41 H 4.220682 4.536695 4.938848 10.734990 4.603702 42 H 7.176387 6.293404 8.290120 14.946730 7.191809 43 H 6.756017 6.158017 7.454994 14.721716 7.036098 44 H 3.256077 3.965136 4.097907 10.996641 4.117077 45 H 2.505636 4.183675 2.765103 9.240761 3.738089 46 H 5.633488 6.950986 2.992141 9.638403 6.657041 47 H 6.632156 7.925061 3.468088 10.535685 7.739739 48 H 6.093887 6.953587 4.181061 11.328310 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380768 1.554423 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893156 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969385 2.523620 1.504073 2.481474 17 C 7.207557 4.788061 4.820376 3.915442 4.674771 18 C 6.663416 4.388049 4.275892 3.671875 4.348124 19 C 10.363196 8.982028 8.942455 8.924288 9.262598 20 C 7.374438 5.370971 5.290828 4.935188 5.478712 21 C 8.360768 6.411561 6.534551 6.147680 6.770327 22 C 9.239605 7.494103 7.602979 7.346221 7.885106 23 C 9.244078 7.690560 7.641196 7.546570 7.933399 24 C 8.359592 6.847492 6.610507 6.601116 6.869908 25 C 7.383595 5.647268 5.354008 5.238791 5.560077 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720880 3.583575 2.533517 3.623670 3.667295 28 C 4.394316 4.725592 3.809221 4.771753 4.661049 29 C 4.718634 5.085633 4.353148 5.125935 5.099756 30 C 4.399863 4.398147 3.851319 4.424139 4.640654 31 C 3.705010 3.113844 2.564702 3.126796 3.619003 32 H 3.129434 4.454286 5.221558 6.625901 7.631912 33 H 1.081144 2.864366 3.580397 4.879150 5.915463 34 H 4.344712 2.648709 1.923963 2.492211 3.091439 35 H 4.927430 2.742119 2.169522 1.093772 2.155367 36 H 8.127198 5.746376 5.879661 4.951701 5.673922 37 H 8.601324 6.559630 6.823091 6.313079 7.049337 38 H 10.075650 8.354288 8.564279 8.277804 8.865032 39 H 8.610399 7.307283 6.953786 7.077692 7.211282 40 H 6.835691 5.160730 4.637847 4.613585 4.786190 41 H 3.990226 3.820513 2.723187 3.863752 3.820308 42 H 5.551923 6.133625 5.436981 6.177053 6.064177 43 H 5.055984 5.079276 4.700473 5.098559 5.353197 44 H 2.734001 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061655 4.221148 2.782394 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723016 3.030478 2.503265 3.718676 1.402651 22 C 5.979326 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943376 3.764118 2.453886 2.424552 25 C 4.160128 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310595 6.773349 27 C 4.875123 7.242419 6.562526 10.548834 7.383017 28 C 6.130002 8.534820 7.915337 11.885298 8.763145 29 C 6.579082 8.991345 8.559666 12.932995 9.558444 30 C 5.873204 8.218327 7.969410 12.749336 9.103674 31 C 4.531130 6.856135 6.616176 11.506437 7.774181 32 H 6.739201 7.892373 7.007153 8.846636 7.095134 33 H 5.737075 7.636486 7.222892 11.284364 8.080426 34 H 2.451355 4.203045 3.188337 7.116475 3.797052 35 H 2.118916 4.261197 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607008 2.939209 37 H 4.829261 2.744014 2.729615 4.584263 2.162367 38 H 6.867879 5.072471 4.649563 2.673110 3.408425 39 H 6.186135 5.882499 4.633886 2.675498 3.408149 40 H 3.779936 4.032008 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786038 6.919142 42 H 7.643616 10.058199 9.636311 13.951342 10.629038 43 H 6.517489 8.776757 8.669514 13.641699 9.878477 44 H 3.392987 5.151530 5.020604 9.902081 6.142457 45 H 2.547955 3.918394 3.536908 8.147952 4.488104 46 H 2.767531 4.802918 4.192391 8.574543 5.087293 47 H 2.691522 4.483809 4.393684 9.426446 5.577420 48 H 3.436165 5.707981 5.404845 10.243106 6.527683 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044108 9.088137 9.048108 7.941204 6.728579 27 C 8.712933 9.623848 9.384616 8.164751 7.077436 28 C 10.096317 11.007795 10.744715 9.503109 8.439614 29 C 10.855145 11.866345 11.729834 10.542830 9.397976 30 C 10.334877 11.445731 11.471796 10.379185 9.145857 31 C 8.979938 10.114272 10.201101 9.160485 7.895942 32 H 7.857846 8.307045 8.049454 7.297281 6.790178 33 H 9.097102 10.058961 10.116463 9.211499 8.156623 34 H 5.123368 6.016249 5.864040 4.747881 3.558905 35 H 6.803957 8.074518 8.405415 7.547597 6.172033 36 H 2.933181 4.252976 5.274883 5.285309 4.288615 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266570 9.062862 8.692447 7.421048 6.435015 42 H 11.932663 12.932968 12.767775 11.560251 10.437053 43 H 11.063170 12.226258 12.335521 11.288820 10.022822 44 H 7.105398 8.265387 8.581983 7.805182 6.567958 45 H 5.426042 6.531248 6.837128 6.119648 4.926647 46 H 6.445126 7.430910 7.308502 6.148861 4.919239 47 H 6.777125 7.930991 8.083296 7.115149 5.804338 48 H 7.833741 8.935999 8.936180 7.821961 6.540039 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662984 5.659344 6.498417 7.268849 7.272452 33 H 3.142703 3.632305 4.046985 4.067660 3.625135 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040983 4.999063 5.054663 4.101400 36 H 7.302293 8.318355 9.605453 10.031007 9.213106 37 H 8.343074 9.152895 10.523013 11.167900 10.523262 38 H 10.065589 10.646675 12.032772 12.861866 12.395205 39 H 8.167393 8.206733 9.491407 10.623732 10.601598 40 H 5.910698 6.143543 7.483039 8.490353 8.330072 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492249 5.717550 6.138233 5.431568 46 H 3.323463 3.655327 4.737607 5.442782 5.225397 47 H 4.009568 4.729383 5.642828 5.963887 5.409972 48 H 2.667218 3.192922 3.930892 4.239361 3.851910 31 32 33 34 35 31 C 0.000000 32 H 6.520194 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965033 4.924311 0.000000 35 H 2.829780 7.123274 4.806226 3.493009 0.000000 36 H 7.853222 8.691314 8.563118 5.244605 5.204530 37 H 9.145348 8.307571 9.275684 5.649980 6.815991 38 H 11.047902 9.056160 10.900418 7.038788 8.943682 39 H 9.459589 7.360588 9.483770 5.034927 8.086722 40 H 7.139288 6.438266 7.566453 2.776306 5.629813 41 H 3.369205 5.305073 4.174132 3.167979 4.521602 42 H 3.390748 8.057230 4.834880 6.932913 6.062099 43 H 2.135870 8.064437 4.148551 6.558733 4.572884 44 H 2.799367 5.152823 2.701388 3.637385 2.573019 45 H 4.103265 4.585096 3.798313 2.551287 3.016212 46 H 4.249009 7.400538 6.235315 2.668208 3.062461 47 H 4.431187 8.584756 6.843715 3.903114 2.516864 48 H 3.068429 7.892882 5.739109 3.761157 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315920 0.000000 38 H 4.714941 2.459011 0.000000 39 H 6.299207 4.958233 4.302894 0.000000 40 H 4.759184 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817445 10.107323 7.361364 5.456707 42 H 11.093872 12.251159 13.933749 11.599955 9.509203 43 H 9.722001 11.168155 13.144417 11.563628 9.248776 44 H 6.043263 7.113491 9.072597 8.321478 6.124835 45 H 4.824392 5.521432 7.348704 6.694353 4.615280 46 H 5.814195 6.882557 8.457420 6.374101 4.037232 47 H 5.374106 6.966534 8.862218 7.532046 5.144483 48 H 6.704058 8.114120 9.926237 8.087119 5.700915 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973435 4.521664 0.000000 45 H 4.568171 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398237 6.060288 4.768121 4.402130 47 H 4.898808 6.878392 5.989542 4.921027 4.819253 48 H 3.556972 5.136670 4.548885 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732577573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000024 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3104 752. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000069 -0.000000854 -0.000000741 2 9 0.000000026 -0.000000051 -0.000000083 3 9 0.000000838 0.000001238 0.000000494 4 8 0.000000131 0.000000229 0.000000326 5 7 -0.000000525 0.000000120 0.000000590 6 7 -0.000000487 0.000000308 0.000000714 7 7 -0.000000578 0.000000459 0.000001197 8 7 0.000000011 -0.000000251 -0.000000472 9 7 -0.000000325 -0.000000303 -0.000000037 10 6 -0.000000739 0.000000630 0.000000864 11 6 -0.000000406 0.000000523 0.000000742 12 6 -0.000000376 -0.000000060 0.000000238 13 6 0.000000142 0.000000031 -0.000000007 14 6 0.000000168 -0.000000135 -0.000000221 15 6 0.000000681 0.000000001 -0.000000516 16 6 0.000000132 -0.000000413 -0.000000438 17 6 -0.000000360 -0.000000882 -0.000000568 18 6 -0.000000128 -0.000000570 -0.000000516 19 6 -0.000000510 -0.000000231 -0.000000284 20 6 -0.000000136 -0.000000573 -0.000000279 21 6 -0.000000436 -0.000000786 -0.000000300 22 6 -0.000000298 -0.000000831 -0.000000371 23 6 -0.000000142 -0.000000473 -0.000000142 24 6 -0.000000010 -0.000000156 0.000000061 25 6 0.000000133 -0.000000275 -0.000000244 26 6 0.000000254 0.000000407 0.000000085 27 6 0.000000462 0.000000693 0.000000282 28 6 0.000000681 0.000000866 0.000000413 29 6 0.000000560 0.000000857 0.000000260 30 6 0.000000370 0.000000482 0.000000160 31 6 0.000000283 0.000000220 0.000000104 32 1 -0.000000850 0.000000604 0.000001146 33 1 -0.000000488 0.000000420 0.000000657 34 1 0.000000184 0.000000220 -0.000000158 35 1 0.000000159 -0.000000338 -0.000000407 36 1 -0.000000336 -0.000001163 -0.000000745 37 1 -0.000000600 -0.000001029 -0.000000528 38 1 -0.000000666 -0.000000935 -0.000000390 39 1 0.000000096 0.000000129 -0.000000027 40 1 0.000000185 0.000000025 -0.000000193 41 1 0.000000517 0.000000798 0.000000302 42 1 0.000000713 0.000001003 0.000000350 43 1 0.000000336 0.000000399 0.000000089 44 1 -0.000000402 -0.000000123 0.000000142 45 1 -0.000000432 -0.000000231 0.000000160 46 1 0.000000720 0.000000112 -0.000000459 47 1 0.000000739 -0.000000229 -0.000000773 48 1 0.000000779 0.000000117 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001238 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000047 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 83 DE= 2.82D-11 DEPred=-6.24D-11 R=-4.52D-01 Trust test=-4.52D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00086 0.00241 0.00296 0.00338 0.00646 Eigenvalues --- 0.00814 0.00968 0.01399 0.01610 0.01675 Eigenvalues --- 0.01798 0.01887 0.02020 0.02065 0.02069 Eigenvalues --- 0.02129 0.02141 0.02167 0.02176 0.02189 Eigenvalues --- 0.02197 0.02205 0.02210 0.02226 0.02234 Eigenvalues --- 0.02250 0.02258 0.02268 0.02301 0.02380 Eigenvalues --- 0.02414 0.02473 0.02550 0.03117 0.04498 Eigenvalues --- 0.04725 0.04799 0.05173 0.05392 0.05557 Eigenvalues --- 0.05621 0.05988 0.06492 0.06651 0.07387 Eigenvalues --- 0.07419 0.08300 0.08752 0.09692 0.12571 Eigenvalues --- 0.14899 0.15504 0.15880 0.15921 0.15975 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16018 Eigenvalues --- 0.16103 0.16140 0.16265 0.16768 0.18633 Eigenvalues --- 0.19122 0.19934 0.21196 0.21922 0.22160 Eigenvalues --- 0.22231 0.22891 0.23049 0.23512 0.23723 Eigenvalues --- 0.23928 0.24659 0.24752 0.24934 0.24997 Eigenvalues --- 0.25060 0.25138 0.25406 0.25946 0.26961 Eigenvalues --- 0.27909 0.29244 0.29660 0.30796 0.31233 Eigenvalues --- 0.32373 0.33230 0.34066 0.34456 0.34535 Eigenvalues --- 0.34637 0.34757 0.34815 0.35029 0.35346 Eigenvalues --- 0.35419 0.35469 0.35497 0.35500 0.35530 Eigenvalues --- 0.35692 0.35912 0.36097 0.36265 0.36851 Eigenvalues --- 0.38391 0.39423 0.41295 0.41894 0.42481 Eigenvalues --- 0.43064 0.44456 0.45401 0.46119 0.46754 Eigenvalues --- 0.46903 0.46987 0.47327 0.47707 0.47960 Eigenvalues --- 0.48040 0.49399 0.50374 0.51010 0.53104 Eigenvalues --- 0.53336 0.53669 0.54429 0.56186 0.59359 Eigenvalues --- 0.63894 0.69408 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.99092905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72812 0.27188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 -0.00000 0.00000 -0.00000 3.28662 R2 3.24203 0.00000 -0.00000 0.00000 0.00000 3.24203 R3 2.56226 0.00000 0.00000 -0.00000 0.00000 2.56226 R4 2.53669 0.00000 -0.00000 0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 -0.00000 0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 -0.00000 0.00000 -0.00000 1.84432 R7 2.55139 0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 0.00000 2.46425 R14 2.60487 0.00000 -0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 0.00000 2.93743 R19 2.06273 0.00000 -0.00000 0.00000 -0.00000 2.06273 R20 2.06267 0.00000 -0.00000 0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 -0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 -0.00000 0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 0.00000 2.06408 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 -0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 -0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 -0.00000 0.00000 2.64939 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05084 0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 0.00000 -0.00000 0.00000 2.63757 R44 2.63917 -0.00000 -0.00000 0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 -0.00000 0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 A1 1.56342 0.00000 0.00000 -0.00000 0.00000 1.56342 A2 1.86149 0.00000 0.00000 -0.00000 0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10655 A5 2.26267 0.00000 0.00000 -0.00000 0.00000 2.26267 A6 1.78603 0.00000 -0.00000 0.00000 0.00000 1.78603 A7 1.78435 0.00000 0.00000 -0.00000 0.00000 1.78435 A8 1.96193 -0.00000 -0.00000 0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 -0.00000 0.00000 2.01219 A10 2.12080 -0.00000 -0.00000 0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 -0.00000 0.00000 2.15017 A12 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A13 2.14603 0.00000 -0.00000 0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 -0.00000 0.00000 2.20833 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 -0.00000 0.00000 1.90213 A17 1.85484 0.00000 -0.00000 0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 -0.00000 0.00000 1.92669 A19 1.91229 0.00000 -0.00000 0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 -0.00000 0.00000 -0.00000 1.91990 A22 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92569 A23 1.86987 0.00000 0.00000 -0.00000 0.00000 1.86987 A24 1.90841 0.00000 -0.00000 0.00000 0.00000 1.90841 A25 1.91402 -0.00000 -0.00000 0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A27 1.94549 -0.00000 -0.00000 0.00000 -0.00000 1.94549 A28 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A29 1.88417 0.00000 -0.00000 0.00000 0.00000 1.88417 A30 1.91124 -0.00000 -0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 0.00000 -0.00000 0.00000 -0.00000 1.90311 A32 1.88959 -0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 -0.00000 0.00000 0.00000 1.92253 A34 1.92802 -0.00000 -0.00000 0.00000 -0.00000 1.92802 A35 1.93055 0.00000 0.00000 -0.00000 0.00000 1.93055 A36 1.89718 -0.00000 -0.00000 0.00000 -0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 0.00000 1.89466 A38 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 0.00000 -0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 -0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 -0.00000 -0.00000 0.00000 -0.00000 1.92832 A43 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10725 A44 2.24730 0.00000 0.00000 -0.00000 0.00000 2.24730 A45 1.98959 0.00000 0.00000 -0.00000 0.00000 1.98959 A46 2.08835 -0.00000 -0.00000 0.00000 -0.00000 2.08835 A47 2.20513 -0.00000 -0.00000 0.00000 -0.00000 2.20513 A48 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09318 -0.00000 0.00000 -0.00000 0.00000 2.09318 A50 2.07376 -0.00000 -0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 -0.00000 0.00000 -0.00000 0.00000 2.10923 A52 2.09758 -0.00000 0.00000 -0.00000 0.00000 2.09758 A53 2.07620 0.00000 -0.00000 0.00000 -0.00000 2.07620 A54 2.09144 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.254230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962258 7.976448 6.689522 2 9 0 -2.018754 10.803924 2.789793 3 9 0 2.369888 9.382478 -0.061245 4 8 0 1.086274 8.435721 4.455816 5 7 0 1.114162 11.200273 5.100156 6 7 0 2.096292 10.928751 5.985915 7 7 0 2.723697 12.599125 4.592849 8 7 0 -0.483929 7.381204 6.490539 9 7 0 3.759255 4.203559 11.984449 10 6 0 3.034996 11.792261 5.640011 11 6 0 1.507095 12.193450 4.279033 12 6 0 -0.113059 10.439067 5.103832 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348505 8.336360 4.371880 15 6 0 -1.354760 7.108757 3.451424 16 6 0 -1.468042 7.891200 5.803585 17 6 0 -2.180928 7.281024 8.049383 18 6 0 -0.860358 7.035509 7.770728 19 6 0 2.978638 4.687961 11.271730 20 6 0 0.126795 6.442310 8.683741 21 6 0 -0.106254 6.378161 10.065408 22 6 0 0.822673 5.802332 10.916472 23 6 0 2.016653 5.281954 10.396583 24 6 0 2.264939 5.349438 9.019035 25 6 0 1.326732 5.924638 8.176038 26 6 0 0.058434 9.651184 2.719119 27 6 0 1.176149 9.303333 1.958985 28 6 0 1.283453 9.733281 0.644813 29 6 0 0.309810 10.510777 0.036318 30 6 0 -0.809804 10.865623 0.782225 31 6 0 -0.914503 10.434893 2.094897 32 1 0 3.977125 11.845138 6.168740 33 1 0 0.882187 12.584829 3.488348 34 1 0 0.932556 8.015379 5.323115 35 1 0 -2.212064 8.964416 4.134919 36 1 0 -2.731009 7.073105 8.955788 37 1 0 -1.014173 6.798664 10.485694 38 1 0 0.635762 5.759845 11.984128 39 1 0 3.189477 4.948640 8.617322 40 1 0 1.514714 5.971240 7.109275 41 1 0 1.956929 8.699794 2.404497 42 1 0 0.428933 10.828488 -0.993377 43 1 0 -1.603650 11.471439 0.359216 44 1 0 -0.937713 11.093539 4.815577 45 1 0 -0.268804 10.114821 6.134378 46 1 0 -0.466712 6.498855 3.631503 47 1 0 -2.242598 6.497904 3.634927 48 1 0 -1.359721 7.414547 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908432 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646610 4.245612 4.790392 0.000000 5 N 5.434734 3.912804 5.614383 2.838785 0.000000 6 N 5.899159 5.211945 6.247716 3.094598 1.350137 7 N 7.622024 5.381876 5.668561 4.475920 2.191973 8 N 2.556564 5.269366 7.421270 2.778064 4.367190 9 N 9.351453 12.707946 13.185230 9.040815 10.165826 10 C 7.185329 5.885655 6.225251 4.057856 2.081224 11 C 6.600658 4.071883 5.242518 3.785350 1.347234 12 C 4.086177 3.019863 5.827472 2.423163 1.444133 13 C 4.035598 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879916 2.438251 3.846702 15 C 3.717824 3.812205 5.601934 2.954367 5.055136 16 C 1.739204 4.227314 7.165881 2.938965 4.255885 17 C 1.715608 6.332488 9.534586 4.992160 5.908982 18 C 2.544082 6.352365 8.791050 4.091285 5.326908 19 C 8.191766 11.589745 12.281914 8.005213 9.163777 20 C 3.984060 7.639743 9.494780 4.771754 6.037813 21 C 4.701902 8.728093 10.849254 6.092881 7.028222 22 C 6.076148 9.956532 11.649961 6.981711 7.940546 23 C 6.766989 10.229365 11.238560 6.790033 7.993317 24 C 6.296935 9.322279 9.936192 5.633591 7.135416 25 C 4.981474 8.000709 8.994314 4.494820 6.110529 26 C 5.262453 2.376660 3.625666 2.355828 3.030442 27 C 6.423785 3.626213 2.347894 2.644806 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693698 29 C 7.835456 3.617979 2.350851 4.943756 5.173475 30 C 6.919288 2.344291 3.608546 4.795290 4.739005 31 C 5.598913 1.355888 4.067402 3.684256 3.705789 32 H 7.961972 6.960745 6.889166 4.786987 3.123184 33 H 6.801797 3.474918 5.006787 4.265295 2.137459 34 H 4.127731 4.785805 5.738137 0.975973 3.197849 35 H 2.839871 2.287034 6.227106 3.355820 4.122441 36 H 2.450605 7.241948 10.614106 6.056246 6.832624 37 H 4.426413 8.733738 11.373913 6.591757 7.273789 38 H 6.774358 10.817809 12.697310 8.002422 8.787275 39 H 7.122350 9.765762 9.779988 5.822484 7.467282 40 H 4.923446 7.382287 7.986503 3.646652 5.616030 41 H 6.563769 4.514629 2.591617 2.244033 3.772165 42 H 8.869117 4.506013 2.593670 5.987582 6.143200 43 H 7.357551 2.554524 4.508830 5.764843 5.471430 44 H 4.162536 2.314374 6.136070 3.360052 2.074264 45 H 3.483606 3.837112 6.773829 2.733712 2.039710 46 H 4.214559 4.653056 5.477040 2.615857 5.172952 47 H 3.469085 4.393878 6.577042 3.938322 5.960454 48 H 4.611244 3.474522 4.883863 3.352962 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415572 6.412237 0.000000 9 N 9.163846 11.233595 7.634467 0.000000 10 C 1.321539 1.358118 5.706457 9.917905 0.000000 11 C 2.204555 1.320292 5.657972 11.326254 2.085112 12 C 2.428804 3.601962 3.378021 10.060778 3.468266 13 C 3.305006 4.412884 2.977362 10.027329 4.294567 14 C 4.603501 5.899391 2.479623 10.055867 5.724202 15 C 5.738097 6.934032 3.173136 10.363679 6.781968 16 C 4.686623 6.418809 1.304024 8.895303 5.960066 17 C 5.988190 8.017803 2.306477 7.761528 7.304943 18 C 5.204293 7.341538 1.378436 6.864125 6.506952 19 C 8.225925 10.356591 6.488661 1.162745 9.065899 20 C 5.593330 7.834900 2.462649 5.394575 6.807635 21 C 6.496256 8.755450 3.732080 4.832574 7.665772 22 C 7.225834 9.476207 4.877389 3.510010 8.283397 23 C 7.165657 9.366121 5.090868 2.592473 8.126874 24 C 6.352715 8.506441 4.251781 3.512791 7.315788 25 C 5.516340 7.703216 2.870712 4.835625 6.616540 26 C 4.056722 4.393728 4.435152 11.367455 4.687829 27 C 4.439010 4.493816 5.194750 11.540800 4.816641 28 C 5.533283 5.086683 6.544342 12.856701 5.679727 29 C 6.226068 5.563274 7.216732 13.944085 6.361621 30 C 5.960517 5.478276 6.695687 13.811199 6.264122 31 C 4.944573 4.915299 5.369551 12.588756 5.478031 32 H 2.100172 2.150119 6.319118 9.605398 1.081645 33 H 3.233340 2.147391 6.160936 12.276276 3.145220 34 H 3.206449 4.975158 1.942032 8.178849 4.334226 35 H 5.083967 6.146750 3.322943 10.951599 6.147654 36 H 6.854851 8.906511 3.349887 7.715608 8.155466 37 H 6.854242 9.074285 4.072073 5.636174 8.050617 38 H 8.051665 10.284271 5.836269 3.489733 9.077125 39 H 6.624280 8.656977 4.892288 3.495331 7.464810 40 H 5.116355 7.191863 2.522976 5.650662 6.193084 41 H 4.220690 4.536694 4.938847 10.734989 4.603708 42 H 7.176395 6.293410 8.290119 14.946728 7.191819 43 H 6.756021 6.158024 7.454993 14.721714 7.036104 44 H 3.256076 3.965138 4.097908 10.996639 4.117077 45 H 2.505634 4.183675 2.765102 9.240758 3.738088 46 H 5.633491 6.950984 2.992144 9.638407 6.657042 47 H 6.632157 7.925060 3.468091 10.535690 7.739740 48 H 6.093889 6.953587 4.181063 11.328313 6.997162 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448400 2.969387 2.523620 1.504073 2.481474 17 C 7.207564 4.788067 4.820379 3.915442 4.674768 18 C 6.663417 4.388052 4.275892 3.671875 4.348124 19 C 10.363186 8.982025 8.942453 8.924288 9.262601 20 C 7.374435 5.370972 5.290828 4.935188 5.478713 21 C 8.360778 6.411571 6.534557 6.147682 6.770327 22 C 9.239612 7.494110 7.602983 7.346223 7.885106 23 C 9.244070 7.690558 7.641195 7.546570 7.933401 24 C 8.359572 6.847482 6.610501 6.601115 6.869913 25 C 7.383576 5.647258 5.354001 5.238790 5.560082 26 C 3.315881 2.517345 1.524932 2.537688 2.999554 27 C 3.720877 3.583576 2.533517 3.623669 3.667293 28 C 4.394315 4.725593 3.809221 4.771752 4.661047 29 C 4.718635 5.085633 4.353148 5.125934 5.099754 30 C 4.399865 4.398147 3.851319 4.424138 4.640652 31 C 3.705012 3.113843 2.564702 3.126795 3.619002 32 H 3.129434 4.454286 5.221559 6.625901 7.631913 33 H 1.081144 2.864367 3.580394 4.879150 5.915459 34 H 4.344707 2.648709 1.923963 2.492211 3.091441 35 H 4.927431 2.742118 2.169522 1.093772 2.155367 36 H 8.127207 5.746384 5.879664 4.951700 5.673918 37 H 8.601346 6.559648 6.823102 6.313083 7.049334 38 H 10.075663 8.354300 8.564286 8.277806 8.865031 39 H 8.610367 7.307266 6.953776 7.077690 7.211289 40 H 6.835659 5.160710 4.637833 4.613583 4.786199 41 H 3.990222 3.820514 2.723187 3.863752 3.820306 42 H 5.551924 6.133625 5.436981 6.177052 6.064175 43 H 5.055987 5.079276 4.700473 5.098558 5.353195 44 H 2.734003 1.091549 2.188625 2.822703 4.232415 45 H 3.304062 1.091520 2.178086 2.726733 4.173004 46 H 6.061652 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723017 3.030477 2.503265 3.718676 1.402651 22 C 5.979327 4.407760 3.774788 2.452798 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943378 3.764118 2.453886 2.424552 25 C 4.160128 3.762912 2.486297 3.720413 1.401997 26 C 3.865437 6.248529 5.762351 10.310594 6.773349 27 C 4.875122 7.242420 6.562526 10.548833 7.383018 28 C 6.130001 8.534820 7.915337 11.885297 8.763145 29 C 6.579082 8.991346 8.559666 12.932994 9.558444 30 C 5.873204 8.218328 7.969411 12.749334 9.103674 31 C 4.531131 6.856137 6.616177 11.506435 7.774181 32 H 6.739199 7.892374 7.007149 8.846619 7.095126 33 H 5.737077 7.636495 7.222894 11.284356 8.080425 34 H 2.451356 4.203047 3.188338 7.116474 3.797053 35 H 2.118916 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080458 2.214749 6.607009 2.939210 37 H 4.829263 2.744012 2.729615 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882501 4.633886 2.675498 3.408149 40 H 3.779934 4.032010 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786038 6.919143 42 H 7.643616 10.058200 9.636311 13.951341 10.629038 43 H 6.517489 8.776759 8.669514 13.641698 9.878477 44 H 3.392991 5.151539 5.020609 9.902079 6.142459 45 H 2.547957 3.918401 3.536911 8.147950 4.488105 46 H 2.767531 4.802915 4.192391 8.574547 5.087294 47 H 2.691521 4.483804 4.393683 9.426450 5.577422 48 H 3.436165 5.707979 5.404845 10.243109 6.527684 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412436 1.386265 0.000000 26 C 8.044114 9.088141 9.048107 7.941198 6.728573 27 C 8.712938 9.623852 9.384615 8.164745 7.077430 28 C 10.096322 11.007799 10.744715 9.503103 8.439608 29 C 10.855150 11.866349 11.729833 10.542825 9.397971 30 C 10.334882 11.445735 11.471795 10.379180 9.145851 31 C 8.979943 10.114276 10.201100 9.160479 7.895937 32 H 7.857852 8.307047 8.049439 7.297251 6.790151 33 H 9.097113 10.058968 10.116457 9.211481 8.156605 34 H 5.123374 6.016253 5.864039 4.747874 3.558897 35 H 6.803958 8.074519 8.405415 7.547596 6.172031 36 H 2.933179 4.252975 5.274884 5.285312 4.288618 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266575 9.062866 8.692447 7.421042 6.435008 42 H 11.932668 12.932972 12.767774 11.560246 10.437048 43 H 11.063175 12.226262 12.335520 11.288815 10.022817 44 H 7.105409 8.265395 8.581982 7.805174 6.567949 45 H 5.426053 6.531256 6.837127 6.119638 4.926637 46 H 6.445125 7.430910 7.308506 6.148868 4.919245 47 H 6.777122 7.930989 8.083300 7.115158 5.804347 48 H 7.833741 8.935999 8.936183 7.821966 6.540043 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662990 5.659353 6.498428 7.268859 7.272460 33 H 3.142698 3.632296 4.046977 4.067655 3.625134 34 H 3.196989 3.610476 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999063 5.054662 4.101400 36 H 7.302295 8.318356 9.605453 10.031008 9.213108 37 H 8.343084 9.152905 10.523023 11.167909 10.523272 38 H 10.065596 10.646682 12.032779 12.861873 12.395212 39 H 8.167383 8.206723 9.491397 10.623723 10.601588 40 H 5.910686 6.143530 7.483028 8.490343 8.330062 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917230 4.973655 4.041811 45 H 3.462085 4.492250 5.717551 6.138233 5.431567 46 H 3.323462 3.655326 4.737605 5.442780 5.225395 47 H 4.009567 4.729381 5.642825 5.963885 5.409970 48 H 2.667217 3.192920 3.930889 4.239358 3.851908 31 32 33 34 35 31 C 0.000000 32 H 6.520200 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437010 4.965030 4.924304 0.000000 35 H 2.829780 7.123274 4.806228 3.493009 0.000000 36 H 7.853224 8.691317 8.563129 5.244607 5.204530 37 H 9.145358 8.307590 9.275707 5.649990 6.815994 38 H 11.047909 9.056171 10.900432 7.038794 8.943683 39 H 9.459580 7.360545 9.483741 5.034916 8.086719 40 H 7.139277 6.438226 7.566423 2.776290 5.629810 41 H 3.369205 5.305082 4.174122 3.167979 4.521602 42 H 3.390748 8.057242 4.834875 6.932913 6.062099 43 H 2.135870 8.064445 4.148552 6.558733 4.572884 44 H 2.799366 5.152823 2.701391 3.637385 2.573020 45 H 4.103264 4.585094 3.798315 2.551288 3.016210 46 H 4.249008 7.400540 6.235310 2.668211 3.062461 47 H 4.431186 8.584757 6.843713 3.903115 2.516864 48 H 3.068427 7.892885 5.739105 3.761158 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315914 0.000000 38 H 4.714938 2.459011 0.000000 39 H 6.299211 4.958233 4.302894 0.000000 40 H 4.759188 4.298849 4.957967 2.474823 0.000000 41 H 8.218412 8.817454 10.107330 7.361354 5.456693 42 H 11.093873 12.251168 13.933756 11.599946 9.509193 43 H 9.722003 11.168164 13.144424 11.563619 9.248767 44 H 6.043273 7.113511 9.072610 8.321463 6.124818 45 H 4.824401 5.521452 7.348717 6.694336 4.615260 46 H 5.814191 6.882554 8.457419 6.374110 4.037242 47 H 5.374100 6.966527 8.862214 7.532059 5.144498 48 H 6.704055 8.114119 9.926237 8.087125 5.700922 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463437 5.973434 4.521663 0.000000 45 H 4.568172 7.197294 6.080684 1.773292 0.000000 46 H 3.496243 6.398235 6.060287 4.768122 4.402131 47 H 4.898806 6.878389 5.989540 4.921028 4.819253 48 H 3.556970 5.136667 4.548883 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732629013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000007 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3003. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3501 3360. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2205 1155. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000202 -0.000000855 -0.000000639 2 9 0.000000024 -0.000000068 -0.000000095 3 9 0.000000864 0.000001236 0.000000481 4 8 0.000000270 0.000000318 0.000000024 5 7 -0.000000550 0.000000330 0.000000398 6 7 -0.000000579 0.000000244 0.000000721 7 7 -0.000000677 0.000000645 0.000001021 8 7 0.000000037 -0.000000365 -0.000000269 9 7 -0.000000321 -0.000000315 -0.000000031 10 6 -0.000000568 0.000000508 0.000001004 11 6 -0.000000631 0.000000274 0.000000858 12 6 -0.000000240 -0.000000165 0.000000138 13 6 -0.000000015 0.000000390 0.000000052 14 6 0.000000276 -0.000000199 -0.000000397 15 6 0.000000642 -0.000000051 -0.000000507 16 6 0.000000112 -0.000000385 -0.000000448 17 6 -0.000000163 -0.000000861 -0.000000715 18 6 -0.000000157 -0.000000616 -0.000000348 19 6 -0.000000159 -0.000000442 0.000000014 20 6 -0.000000204 -0.000000519 -0.000000312 21 6 -0.000000421 -0.000000749 -0.000000543 22 6 -0.000000456 -0.000000720 -0.000000318 23 6 -0.000000368 -0.000000364 -0.000000153 24 6 -0.000000044 -0.000000137 -0.000000261 25 6 -0.000000033 -0.000000215 -0.000000208 26 6 0.000000316 0.000000291 0.000000161 27 6 0.000000497 0.000000698 0.000000252 28 6 0.000000513 0.000000986 0.000000381 29 6 0.000000639 0.000000785 0.000000297 30 6 0.000000425 0.000000465 0.000000123 31 6 0.000000196 0.000000318 0.000000058 32 1 -0.000000753 0.000000620 0.000001179 33 1 -0.000000414 0.000000406 0.000000757 34 1 0.000000102 0.000000071 0.000000137 35 1 0.000000134 -0.000000297 -0.000000401 36 1 -0.000000288 -0.000001148 -0.000000806 37 1 -0.000000553 -0.000001010 -0.000000511 38 1 -0.000000615 -0.000000927 -0.000000348 39 1 0.000000168 0.000000054 -0.000000012 40 1 0.000000193 -0.000000020 -0.000000180 41 1 0.000000541 0.000000780 0.000000329 42 1 0.000000714 0.000000989 0.000000394 43 1 0.000000336 0.000000385 0.000000110 44 1 -0.000000380 -0.000000168 0.000000149 45 1 -0.000000453 -0.000000203 0.000000164 46 1 0.000000741 0.000000117 -0.000000457 47 1 0.000000722 -0.000000242 -0.000000773 48 1 0.000000781 0.000000131 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001236 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000038 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 84 DE= -1.55D-11 DEPred=-8.25D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00132 0.00254 0.00294 0.00340 0.00607 Eigenvalues --- 0.00800 0.00969 0.01426 0.01574 0.01626 Eigenvalues --- 0.01798 0.01887 0.02019 0.02067 0.02069 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02188 Eigenvalues --- 0.02195 0.02203 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02266 0.02306 0.02362 Eigenvalues --- 0.02414 0.02480 0.02551 0.03104 0.04437 Eigenvalues --- 0.04687 0.04825 0.05125 0.05371 0.05552 Eigenvalues --- 0.05604 0.05954 0.06463 0.06598 0.07215 Eigenvalues --- 0.07366 0.08292 0.08739 0.09652 0.12493 Eigenvalues --- 0.14823 0.15375 0.15774 0.15922 0.15975 Eigenvalues --- 0.15993 0.16000 0.16005 0.16008 0.16018 Eigenvalues --- 0.16104 0.16136 0.16226 0.16776 0.18557 Eigenvalues --- 0.19127 0.19493 0.21141 0.21762 0.22125 Eigenvalues --- 0.22172 0.22890 0.23150 0.23418 0.23712 Eigenvalues --- 0.23914 0.24478 0.24679 0.24832 0.24913 Eigenvalues --- 0.25047 0.25111 0.25237 0.25904 0.26781 Eigenvalues --- 0.27844 0.29252 0.29606 0.30590 0.31131 Eigenvalues --- 0.32130 0.33189 0.34199 0.34450 0.34539 Eigenvalues --- 0.34640 0.34720 0.34828 0.35042 0.35348 Eigenvalues --- 0.35419 0.35471 0.35472 0.35499 0.35527 Eigenvalues --- 0.35686 0.35907 0.36092 0.36346 0.36783 Eigenvalues --- 0.38392 0.39409 0.41296 0.42029 0.42472 Eigenvalues --- 0.42879 0.44477 0.45397 0.45764 0.46514 Eigenvalues --- 0.46692 0.46912 0.47227 0.47699 0.47970 Eigenvalues --- 0.48041 0.49215 0.49814 0.50644 0.51123 Eigenvalues --- 0.53030 0.53565 0.54294 0.55915 0.59139 Eigenvalues --- 0.63554 0.67692 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.29686551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48997 0.51003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 -0.00000 0.00000 0.00000 2.60487 R15 2.19727 0.00000 -0.00000 0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 -0.00000 0.00000 2.04401 R17 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 -0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 -0.00000 0.00000 2.96035 R22 2.88170 -0.00000 -0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 -0.00000 0.00000 -0.00000 2.89954 R24 2.84229 0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 0.00000 2.06693 R26 2.06408 0.00000 -0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 -0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 -0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 -0.00000 -0.00000 0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 -0.00000 0.00000 2.70180 R33 2.65063 -0.00000 -0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 0.00000 0.00000 -0.00000 0.00000 2.64821 R40 2.61966 0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 -0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 0.00000 -0.00000 0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 -0.00000 0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 -0.00000 0.00000 2.04611 R47 2.62035 -0.00000 -0.00000 0.00000 -0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 -0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 -0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 -0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 0.00000 -0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10655 0.00000 0.00000 -0.00000 0.00000 2.10656 A5 2.26267 -0.00000 -0.00000 0.00000 -0.00000 2.26267 A6 1.78603 0.00000 -0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 -0.00000 0.00000 -0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 0.00000 1.96193 A9 2.01219 -0.00000 -0.00000 0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 -0.00000 0.00000 2.12080 A11 2.15017 0.00000 -0.00000 0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 -0.00000 0.00000 1.96925 A16 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.829194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962257 7.976449 6.689522 2 9 0 -2.018754 10.803923 2.789793 3 9 0 2.369891 9.382481 -0.061243 4 8 0 1.086275 8.435721 4.455817 5 7 0 1.114160 11.200275 5.100156 6 7 0 2.096291 10.928753 5.985913 7 7 0 2.723692 12.599129 4.592848 8 7 0 -0.483929 7.381203 6.490539 9 7 0 3.759254 4.203555 11.984448 10 6 0 3.034994 11.792264 5.640008 11 6 0 1.507090 12.193453 4.279034 12 6 0 -0.113060 10.439067 5.103833 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348504 8.336358 4.371880 15 6 0 -1.354757 7.108755 3.451424 16 6 0 -1.468041 7.891199 5.803585 17 6 0 -2.180927 7.281026 8.049384 18 6 0 -0.860357 7.035509 7.770728 19 6 0 2.978637 4.687957 11.271730 20 6 0 0.126795 6.442309 8.683741 21 6 0 -0.106250 6.378169 10.065409 22 6 0 0.822676 5.802338 10.916472 23 6 0 2.016652 5.281952 10.396582 24 6 0 2.264934 5.349428 9.019033 25 6 0 1.326728 5.924629 8.176037 26 6 0 0.058434 9.651185 2.719120 27 6 0 1.176150 9.303335 1.958986 28 6 0 1.283455 9.733283 0.644815 29 6 0 0.309811 10.510778 0.036319 30 6 0 -0.809803 10.865623 0.782225 31 6 0 -0.914503 10.434893 2.094898 32 1 0 3.977124 11.845141 6.168735 33 1 0 0.882179 12.584832 3.488350 34 1 0 0.932557 8.015379 5.323115 35 1 0 -2.212063 8.964413 4.134918 36 1 0 -2.731007 7.073107 8.955789 37 1 0 -1.014166 6.798678 10.485696 38 1 0 0.635769 5.759857 11.984130 39 1 0 3.189469 4.948624 8.617320 40 1 0 1.514706 5.971225 7.109273 41 1 0 1.956931 8.699797 2.404498 42 1 0 0.428935 10.828490 -0.993376 43 1 0 -1.603650 11.471438 0.359215 44 1 0 -0.937715 11.093537 4.815578 45 1 0 -0.268805 10.114820 6.134378 46 1 0 -0.466709 6.498855 3.631504 47 1 0 -2.242594 6.497902 3.634927 48 1 0 -1.359718 7.414545 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908431 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646610 4.245612 4.790392 0.000000 5 N 5.434732 3.912803 5.614381 2.838786 0.000000 6 N 5.899158 5.211945 6.247712 3.094597 1.350138 7 N 7.622022 5.381874 5.668559 4.475921 2.191973 8 N 2.556564 5.269366 7.421270 2.778065 4.367191 9 N 9.351453 12.707947 13.185230 9.040815 10.165829 10 C 7.185328 5.885654 6.225246 4.057856 2.081225 11 C 6.600654 4.071881 5.242518 3.785352 1.347234 12 C 4.086174 3.019863 5.827472 2.423163 1.444133 13 C 4.035597 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879916 2.438251 3.846702 15 C 3.717826 3.812206 5.601934 2.954367 5.055136 16 C 1.739205 4.227314 7.165881 2.938965 4.255885 17 C 1.715608 6.332487 9.534586 4.992159 5.908981 18 C 2.544082 6.352365 8.791050 4.091285 5.326908 19 C 8.191766 11.589746 12.281914 8.005213 9.163781 20 C 3.984060 7.639744 9.494780 4.771754 6.037815 21 C 4.701902 8.728091 10.849252 6.092878 7.028218 22 C 6.076149 9.956531 11.649959 6.981709 7.940543 23 C 6.766989 10.229365 11.238560 6.790034 7.993320 24 C 6.296935 9.322282 9.936194 5.633595 7.135425 25 C 4.981474 8.000712 8.994316 4.494824 6.110538 26 C 5.262453 2.376660 3.625666 2.355828 3.030441 27 C 6.423785 3.626213 2.347894 2.644806 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835456 3.617979 2.350851 4.943756 5.173474 30 C 6.919288 2.344291 3.608545 4.795290 4.739003 31 C 5.598912 1.355888 4.067402 3.684256 3.705788 32 H 7.961972 6.960743 6.889160 4.786986 3.123184 33 H 6.801793 3.474915 5.006790 4.265298 2.137459 34 H 4.127730 4.785805 5.738137 0.975973 3.197851 35 H 2.839871 2.287034 6.227106 3.355820 4.122441 36 H 2.450605 7.241947 10.614105 6.056245 6.832622 37 H 4.426413 8.733734 11.373909 6.591753 7.273779 38 H 6.774359 10.817806 12.697307 8.002419 8.787269 39 H 7.122349 9.765766 9.779993 5.822490 7.467295 40 H 4.923445 7.382291 7.986508 3.646660 5.616044 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869117 4.506013 2.593669 5.987582 6.143198 43 H 7.357550 2.554524 4.508830 5.764843 5.471429 44 H 4.162532 2.314374 6.136070 3.360052 2.074263 45 H 3.483604 3.837113 6.773829 2.733712 2.039710 46 H 4.214561 4.653057 5.477042 2.615856 5.172953 47 H 3.469088 4.393879 6.577043 3.938322 5.960454 48 H 4.611245 3.474523 4.883863 3.352961 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415574 6.412239 0.000000 9 N 9.163850 11.233602 7.634467 0.000000 10 C 1.321539 1.358118 5.706460 9.917912 0.000000 11 C 2.204555 1.320292 5.657974 11.326258 2.085112 12 C 2.428804 3.601962 3.378021 10.060779 3.468266 13 C 3.305006 4.412884 2.977362 10.027330 4.294566 14 C 4.603502 5.899391 2.479623 10.055867 5.724202 15 C 5.738096 6.934032 3.173135 10.363676 6.781967 16 C 4.686624 6.418809 1.304024 8.895302 5.960067 17 C 5.988190 8.017801 2.306477 7.761527 7.304943 18 C 5.204295 7.341539 1.378437 6.864125 6.506954 19 C 8.225930 10.356597 6.488661 1.162745 9.065905 20 C 5.593332 7.834903 2.462649 5.394575 6.807639 21 C 6.496252 8.755446 3.732079 4.832574 7.665769 22 C 7.225831 9.476205 4.877389 3.510010 8.283395 23 C 7.165661 9.366126 5.090868 2.592473 8.126880 24 C 6.352726 8.506453 4.251781 3.512791 7.315801 25 C 5.516351 7.703227 2.870713 4.835625 6.616552 26 C 4.056720 4.393726 4.435152 11.367456 4.687827 27 C 4.439007 4.493815 5.194750 11.540801 4.816637 28 C 5.533279 5.086680 6.544342 12.856701 5.679723 29 C 6.226065 5.563271 7.216732 13.944085 6.361617 30 C 5.960515 5.478273 6.695687 13.811199 6.264119 31 C 4.944571 4.915296 5.369551 12.588756 5.478028 32 H 2.100172 2.150119 6.319121 9.605406 1.081645 33 H 3.233340 2.147391 6.160937 12.276280 3.145220 34 H 3.206450 4.975160 1.942032 8.178850 4.334227 35 H 5.083968 6.146750 3.322943 10.951599 6.147654 36 H 6.854851 8.906509 3.349887 7.715607 8.155465 37 H 6.854232 9.074275 4.072072 5.636174 8.050607 38 H 8.051659 10.284265 5.836268 3.489733 9.077119 39 H 6.624295 8.656995 4.892289 3.495330 7.464829 40 H 5.116372 7.191881 2.522977 5.650662 6.193102 41 H 4.220687 4.536693 4.938847 10.734989 4.603705 42 H 7.176392 6.293406 8.290119 14.946729 7.191814 43 H 6.756019 6.158020 7.454993 14.721715 7.036101 44 H 3.256076 3.965137 4.097907 10.996639 4.117077 45 H 2.505635 4.183675 2.765102 9.240759 3.738089 46 H 5.633490 6.950984 2.992142 9.638404 6.657041 47 H 6.632157 7.925060 3.468090 10.535688 7.739739 48 H 6.093888 6.953586 4.181062 11.328311 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523620 1.504073 2.481474 17 C 7.207562 4.788065 4.820378 3.915442 4.674769 18 C 6.663417 4.388051 4.275892 3.671875 4.348124 19 C 10.363190 8.982026 8.942454 8.924288 9.262600 20 C 7.374437 5.370972 5.290828 4.935188 5.478712 21 C 8.360774 6.411566 6.534554 6.147681 6.770327 22 C 9.239609 7.494106 7.602981 7.346222 7.885105 23 C 9.244074 7.690559 7.641196 7.546570 7.933400 24 C 8.359582 6.847486 6.610504 6.601116 6.869910 25 C 7.383585 5.647263 5.354004 5.238790 5.560080 26 C 3.315881 2.517345 1.524932 2.537688 2.999555 27 C 3.720878 3.583575 2.533517 3.623670 3.667294 28 C 4.394314 4.725593 3.809221 4.771752 4.661048 29 C 4.718634 5.085633 4.353148 5.125934 5.099754 30 C 4.399864 4.398147 3.851319 4.424138 4.640653 31 C 3.705010 3.113844 2.564702 3.126796 3.619003 32 H 3.129434 4.454286 5.221559 6.625901 7.631912 33 H 1.081144 2.864366 3.580395 4.879150 5.915460 34 H 4.344709 2.648709 1.923963 2.492211 3.091439 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127204 5.746381 5.879663 4.951701 5.673920 37 H 8.601336 6.559639 6.823096 6.313081 7.049335 38 H 10.075657 8.354294 8.564282 8.277805 8.865032 39 H 8.610382 7.307274 6.953781 7.077691 7.211285 40 H 6.835674 5.160719 4.637840 4.613584 4.786194 41 H 3.990223 3.820514 2.723188 3.863752 3.820307 42 H 5.551923 6.133626 5.436981 6.177052 6.064176 43 H 5.055985 5.079276 4.700473 5.098558 5.353196 44 H 2.734002 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726734 4.173004 46 H 6.061653 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723016 3.030478 2.503265 3.718676 1.402651 22 C 5.979327 4.407760 3.774787 2.452798 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453886 2.424552 25 C 4.160128 3.762911 2.486297 3.720413 1.401997 26 C 3.865437 6.248528 5.762351 10.310594 6.773349 27 C 4.875122 7.242420 6.562526 10.548833 7.383018 28 C 6.130001 8.534820 7.915337 11.885297 8.763145 29 C 6.579082 8.991345 8.559666 12.932994 9.558444 30 C 5.873204 8.218328 7.969410 12.749335 9.103674 31 C 4.531130 6.856137 6.616177 11.506436 7.774181 32 H 6.739200 7.892375 7.007151 8.846627 7.095130 33 H 5.737076 7.636492 7.222893 11.284359 8.080425 34 H 2.451355 4.203046 3.188338 7.116474 3.797053 35 H 2.118916 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607008 2.939209 37 H 4.829262 2.744013 2.729615 4.584263 2.162367 38 H 6.867880 5.072471 4.649563 2.673110 3.408425 39 H 6.186134 5.882500 4.633886 2.675498 3.408149 40 H 3.779935 4.032009 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786038 6.919143 42 H 7.643616 10.058199 9.636311 13.951342 10.629038 43 H 6.517489 8.776758 8.669514 13.641698 9.878477 44 H 3.392989 5.151536 5.020607 9.902079 6.142458 45 H 2.547956 3.918398 3.536910 8.147950 4.488105 46 H 2.767531 4.802916 4.192390 8.574545 5.087293 47 H 2.691522 4.483806 4.393683 9.426448 5.577421 48 H 3.436165 5.707979 5.404845 10.243107 6.527683 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044111 9.088139 9.048107 7.941200 6.728576 27 C 8.712936 9.623850 9.384615 8.164748 7.077433 28 C 10.096320 11.007797 10.744715 9.503106 8.439611 29 C 10.855147 11.866347 11.729834 10.542827 9.397974 30 C 10.334880 11.445733 11.471796 10.379182 9.145854 31 C 8.979941 10.114274 10.201100 9.160482 7.895939 32 H 7.857849 8.307046 8.049447 7.297265 6.790164 33 H 9.097108 10.058964 10.116460 9.211489 8.156613 34 H 5.123371 6.016251 5.864040 4.747877 3.558901 35 H 6.803958 8.074518 8.405415 7.547596 6.172032 36 H 2.933180 4.252975 5.274883 5.285310 4.288616 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266573 9.062864 8.692447 7.421045 6.435012 42 H 11.932665 12.932970 12.767775 11.560248 10.437050 43 H 11.063173 12.226260 12.335520 11.288817 10.022819 44 H 7.105404 8.265391 8.581982 7.805177 6.567953 45 H 5.426047 6.531252 6.837127 6.119643 4.926642 46 H 6.445125 7.430910 7.308503 6.148864 4.919241 47 H 6.777124 7.930990 8.083298 7.115154 5.804342 48 H 7.833741 8.935999 8.936181 7.821963 6.540040 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662987 5.659348 6.498422 7.268854 7.272456 33 H 3.142699 3.632299 4.046980 4.067656 3.625134 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762481 4.040982 4.999063 5.054662 4.101400 36 H 7.302295 8.318356 9.605453 10.031007 9.213107 37 H 8.343079 9.152900 10.523018 11.167904 10.523267 38 H 10.065593 10.646678 12.032775 12.861870 12.395208 39 H 8.167388 8.206728 9.491401 10.623727 10.601593 40 H 5.910692 6.143536 7.483033 8.490348 8.330067 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492249 5.717551 6.138234 5.431568 46 H 3.323463 3.655327 4.737606 5.442782 5.225397 47 H 4.009567 4.729381 5.642826 5.963886 5.409971 48 H 2.667217 3.192920 3.930890 4.239359 3.851909 31 32 33 34 35 31 C 0.000000 32 H 6.520197 0.000000 33 H 3.129220 4.160563 0.000000 34 H 4.437011 4.965032 4.924307 0.000000 35 H 2.829780 7.123275 4.806227 3.493009 0.000000 36 H 7.853223 8.691317 8.563125 5.244606 5.204530 37 H 9.145353 8.307581 9.275697 5.649985 6.815992 38 H 11.047906 9.056166 10.900425 7.038791 8.943683 39 H 9.459584 7.360566 9.483754 5.034921 8.086721 40 H 7.139282 6.438246 7.566437 2.776297 5.629812 41 H 3.369205 5.305078 4.174125 3.167979 4.521602 42 H 3.390748 8.057236 4.834877 6.932913 6.062099 43 H 2.135870 8.064441 4.148551 6.558733 4.572884 44 H 2.799367 5.152823 2.701390 3.637385 2.573020 45 H 4.103264 4.585095 3.798314 2.551288 3.016212 46 H 4.249009 7.400539 6.235312 2.668209 3.062461 47 H 4.431186 8.584757 6.843713 3.903114 2.516863 48 H 3.068429 7.892883 5.739106 3.761157 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315917 0.000000 38 H 4.714940 2.459011 0.000000 39 H 6.299209 4.958233 4.302894 0.000000 40 H 4.759186 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817450 10.107327 7.361359 5.456700 42 H 11.093872 12.251163 13.933753 11.599950 9.509198 43 H 9.722002 11.168159 13.144420 11.563623 9.248771 44 H 6.043269 7.113501 9.072604 8.321470 6.124826 45 H 4.824398 5.521442 7.348711 6.694344 4.615269 46 H 5.814191 6.882554 8.457419 6.374105 4.037237 47 H 5.374103 6.966530 8.862217 7.532053 5.144490 48 H 6.704056 8.114119 9.926237 8.087121 5.700918 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973435 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496243 6.398236 6.060288 4.768122 4.402130 47 H 4.898807 6.878389 5.989540 4.921028 4.819253 48 H 3.556970 5.136668 4.548884 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732789451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3104 752. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 2 cycles NFock= 2 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 -0.000000163 -0.000000863 -0.000000602 2 9 0.000000029 -0.000000065 -0.000000070 3 9 0.000000834 0.000001240 0.000000504 4 8 0.000000235 0.000000340 0.000000032 5 7 -0.000000458 0.000000411 0.000000352 6 7 -0.000000661 0.000000186 0.000000706 7 7 -0.000000798 0.000000683 0.000000904 8 7 0.000000188 -0.000000429 -0.000000123 9 7 -0.000000278 -0.000000347 0.000000016 10 6 -0.000000530 0.000000479 0.000001103 11 6 -0.000000622 0.000000255 0.000000846 12 6 -0.000000246 -0.000000048 0.000000180 13 6 0.000000038 0.000000289 0.000000059 14 6 0.000000326 -0.000000169 -0.000000449 15 6 0.000000633 -0.000000047 -0.000000527 16 6 -0.000000073 -0.000000354 -0.000000491 17 6 -0.000000089 -0.000000904 -0.000000715 18 6 -0.000000228 -0.000000594 -0.000000355 19 6 -0.000000274 -0.000000361 -0.000000101 20 6 -0.000000225 -0.000000498 -0.000000359 21 6 -0.000000395 -0.000000777 -0.000000515 22 6 -0.000000502 -0.000000705 -0.000000316 23 6 -0.000000310 -0.000000394 -0.000000143 24 6 -0.000000018 -0.000000143 -0.000000230 25 6 -0.000000047 -0.000000193 -0.000000185 26 6 0.000000276 0.000000324 0.000000158 27 6 0.000000496 0.000000705 0.000000235 28 6 0.000000550 0.000000983 0.000000318 29 6 0.000000617 0.000000784 0.000000338 30 6 0.000000441 0.000000468 0.000000107 31 6 0.000000214 0.000000279 0.000000040 32 1 -0.000000730 0.000000623 0.000001196 33 1 -0.000000369 0.000000377 0.000000800 34 1 0.000000098 0.000000074 0.000000135 35 1 0.000000131 -0.000000289 -0.000000397 36 1 -0.000000302 -0.000001130 -0.000000841 37 1 -0.000000551 -0.000001039 -0.000000508 38 1 -0.000000629 -0.000000940 -0.000000363 39 1 0.000000170 0.000000075 -0.000000023 40 1 0.000000221 -0.000000018 -0.000000174 41 1 0.000000536 0.000000772 0.000000336 42 1 0.000000714 0.000000989 0.000000396 43 1 0.000000343 0.000000383 0.000000111 44 1 -0.000000378 -0.000000189 0.000000169 45 1 -0.000000457 -0.000000228 0.000000138 46 1 0.000000750 0.000000112 -0.000000446 47 1 0.000000719 -0.000000242 -0.000000768 48 1 0.000000778 0.000000135 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001240 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000037 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 85 DE= -3.87D-11 DEPred=-3.83D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00136 0.00237 0.00294 0.00338 0.00638 Eigenvalues --- 0.00807 0.00968 0.01408 0.01598 0.01642 Eigenvalues --- 0.01798 0.01886 0.02019 0.02066 0.02069 Eigenvalues --- 0.02129 0.02141 0.02164 0.02176 0.02188 Eigenvalues --- 0.02195 0.02204 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02361 Eigenvalues --- 0.02411 0.02476 0.02548 0.03113 0.04473 Eigenvalues --- 0.04687 0.04814 0.05136 0.05348 0.05556 Eigenvalues --- 0.05610 0.05959 0.06474 0.06626 0.07277 Eigenvalues --- 0.07414 0.08286 0.08721 0.09640 0.12537 Eigenvalues --- 0.14768 0.15410 0.15885 0.15921 0.15978 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16018 Eigenvalues --- 0.16098 0.16131 0.16255 0.16776 0.18559 Eigenvalues --- 0.19138 0.19851 0.21224 0.21868 0.22088 Eigenvalues --- 0.22183 0.22849 0.23080 0.23484 0.23710 Eigenvalues --- 0.23924 0.24614 0.24755 0.24874 0.24981 Eigenvalues --- 0.25045 0.25133 0.25345 0.25914 0.26887 Eigenvalues --- 0.27868 0.29232 0.29727 0.30761 0.31218 Eigenvalues --- 0.32275 0.33164 0.34057 0.34436 0.34532 Eigenvalues --- 0.34637 0.34740 0.34829 0.35018 0.35348 Eigenvalues --- 0.35419 0.35465 0.35473 0.35500 0.35527 Eigenvalues --- 0.35706 0.35906 0.36133 0.36262 0.36764 Eigenvalues --- 0.38289 0.39447 0.41329 0.42134 0.42492 Eigenvalues --- 0.42945 0.44588 0.45415 0.46314 0.46337 Eigenvalues --- 0.46731 0.46914 0.47017 0.47743 0.48029 Eigenvalues --- 0.48090 0.49074 0.50313 0.50966 0.52424 Eigenvalues --- 0.53220 0.53544 0.54296 0.55885 0.59184 Eigenvalues --- 0.63398 0.68048 1.26304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-7.76243346D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36398683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 -0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D105 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D106 3.12641 0.00000 0.00000 0.00000 0.00000 3.12641 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D109 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D112 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.202699D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962256 7.976450 6.689523 2 9 0 -2.018754 10.803923 2.789793 3 9 0 2.369891 9.382481 -0.061243 4 8 0 1.086276 8.435722 4.455818 5 7 0 1.114160 11.200277 5.100155 6 7 0 2.096293 10.928755 5.985910 7 7 0 2.723688 12.599133 4.592845 8 7 0 -0.483928 7.381203 6.490539 9 7 0 3.759251 4.203550 11.984448 10 6 0 3.034994 11.792268 5.640004 11 6 0 1.507087 12.193456 4.279033 12 6 0 -0.113059 10.439067 5.103834 13 6 0 -0.055377 9.197374 4.170506 14 6 0 -1.348503 8.336359 4.371880 15 6 0 -1.354755 7.108755 3.451425 16 6 0 -1.468041 7.891199 5.803585 17 6 0 -2.180927 7.281027 8.049384 18 6 0 -0.860357 7.035509 7.770728 19 6 0 2.978635 4.687954 11.271731 20 6 0 0.126795 6.442309 8.683742 21 6 0 -0.106250 6.378169 10.065410 22 6 0 0.822675 5.802337 10.916473 23 6 0 2.016651 5.281950 10.396583 24 6 0 2.264933 5.349425 9.019034 25 6 0 1.326727 5.924627 8.176038 26 6 0 0.058435 9.651185 2.719120 27 6 0 1.176151 9.303335 1.958986 28 6 0 1.283455 9.733283 0.644815 29 6 0 0.309811 10.510777 0.036319 30 6 0 -0.809803 10.865623 0.782225 31 6 0 -0.914503 10.434893 2.094898 32 1 0 3.977125 11.845146 6.168729 33 1 0 0.882174 12.584835 3.488351 34 1 0 0.932557 8.015379 5.323115 35 1 0 -2.212062 8.964413 4.134918 36 1 0 -2.731007 7.073108 8.955789 37 1 0 -1.014165 6.798680 10.485696 38 1 0 0.635768 5.759857 11.984131 39 1 0 3.189467 4.948619 8.617320 40 1 0 1.514705 5.971222 7.109273 41 1 0 1.956932 8.699797 2.404499 42 1 0 0.428935 10.828489 -0.993376 43 1 0 -1.603649 11.471437 0.359216 44 1 0 -0.937716 11.093537 4.815580 45 1 0 -0.268802 10.114820 6.134379 46 1 0 -0.466707 6.498854 3.631505 47 1 0 -2.242593 6.497902 3.634927 48 1 0 -1.359715 7.414544 2.402366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908430 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646610 4.245612 4.790392 0.000000 5 N 5.434732 3.912801 5.614381 2.838787 0.000000 6 N 5.899160 5.211943 6.247710 3.094597 1.350138 7 N 7.622022 5.381870 5.668559 4.475923 2.191973 8 N 2.556564 5.269367 7.421270 2.778065 4.367194 9 N 9.351453 12.707948 13.185232 9.040816 10.165834 10 C 7.185330 5.885651 6.225244 4.057857 2.081225 11 C 6.600653 4.071878 5.242520 3.785353 1.347234 12 C 4.086174 3.019863 5.827472 2.423163 1.444133 13 C 4.035597 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006844 5.879916 2.438251 3.846702 15 C 3.717827 3.812207 5.601933 2.954366 5.055136 16 C 1.739205 4.227314 7.165881 2.938965 4.255886 17 C 1.715608 6.332487 9.534586 4.992159 5.908982 18 C 2.544082 6.352365 8.791050 4.091285 5.326910 19 C 8.191765 11.589747 12.281916 8.005215 9.163785 20 C 3.984060 7.639744 9.494780 4.771755 6.037817 21 C 4.701902 8.728090 10.849252 6.092878 7.028220 22 C 6.076148 9.956530 11.649960 6.981710 7.940546 23 C 6.766989 10.229366 11.238561 6.790035 7.993324 24 C 6.296935 9.322283 9.936196 5.633596 7.135429 25 C 4.981474 8.000712 8.994317 4.494825 6.110542 26 C 5.262453 2.376660 3.625666 2.355828 3.030440 27 C 6.423785 3.626213 2.347894 2.644806 3.670037 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835456 3.617979 2.350851 4.943756 5.173473 30 C 6.919287 2.344291 3.608545 4.795290 4.739002 31 C 5.598912 1.355888 4.067402 3.684256 3.705786 32 H 7.961975 6.960741 6.889157 4.786987 3.123184 33 H 6.801790 3.474912 5.006794 4.265300 2.137459 34 H 4.127730 4.785805 5.738137 0.975973 3.197853 35 H 2.839871 2.287034 6.227105 3.355820 4.122441 36 H 2.450605 7.241946 10.614105 6.056245 6.832623 37 H 4.426413 8.733733 11.373909 6.591752 7.273780 38 H 6.774358 10.817806 12.697307 8.002419 8.787272 39 H 7.122349 9.765767 9.779995 5.822491 7.467300 40 H 4.923445 7.382292 7.986510 3.646661 5.616049 41 H 6.563769 4.514629 2.591617 2.244033 3.772165 42 H 8.869116 4.506013 2.593669 5.987582 6.143197 43 H 7.357549 2.554524 4.508830 5.764843 5.471427 44 H 4.162530 2.314374 6.136072 3.360052 2.074263 45 H 3.483605 3.837114 6.773829 2.733711 2.039710 46 H 4.214561 4.653057 5.477041 2.615856 5.172953 47 H 3.469089 4.393879 6.577042 3.938321 5.960454 48 H 4.611246 3.474525 4.883862 3.352960 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415577 6.412242 0.000000 9 N 9.163857 11.233611 7.634467 0.000000 10 C 1.321539 1.358118 5.706463 9.917922 0.000000 11 C 2.204555 1.320292 5.657975 11.326265 2.085112 12 C 2.428804 3.601962 3.378022 10.060781 3.468266 13 C 3.305005 4.412884 2.977363 10.027331 4.294566 14 C 4.603502 5.899391 2.479623 10.055867 5.724203 15 C 5.738096 6.934032 3.173135 10.363675 6.781967 16 C 4.686626 6.418810 1.304024 8.895302 5.960069 17 C 5.988193 8.017803 2.306477 7.761527 7.304946 18 C 5.204299 7.341542 1.378436 6.864125 6.506959 19 C 8.225936 10.356605 6.488661 1.162745 9.065914 20 C 5.593337 7.834908 2.462649 5.394576 6.807645 21 C 6.496257 8.755451 3.732079 4.832575 7.665775 22 C 7.225837 9.476210 4.877388 3.510010 8.283402 23 C 7.165667 9.366133 5.090868 2.592473 8.126888 24 C 6.352732 8.506461 4.251781 3.512791 7.315809 25 C 5.516357 7.703234 2.870713 4.835625 6.616560 26 C 4.056718 4.393725 4.435153 11.367457 4.687825 27 C 4.439005 4.493815 5.194750 11.540802 4.816636 28 C 5.533277 5.086680 6.544343 12.856703 5.679720 29 C 6.226062 5.563269 7.216732 13.944087 6.361614 30 C 5.960512 5.478269 6.695687 13.811201 6.264116 31 C 4.944569 4.915293 5.369551 12.588757 5.478026 32 H 2.100172 2.150119 6.319126 9.605418 1.081645 33 H 3.233340 2.147390 6.160938 12.276285 3.145220 34 H 3.206452 4.975163 1.942033 8.178851 4.334230 35 H 5.083969 6.146749 3.322944 10.951600 6.147654 36 H 6.854854 8.906511 3.349886 7.715607 8.155469 37 H 6.854236 9.074277 4.072071 5.636174 8.050612 38 H 8.051664 10.284270 5.836268 3.489733 9.077126 39 H 6.624302 8.657004 4.892289 3.495330 7.464838 40 H 5.116378 7.191888 2.522977 5.650662 6.193110 41 H 4.220685 4.536695 4.938848 10.734991 4.603704 42 H 7.176389 6.293404 8.290120 14.946730 7.191811 43 H 6.756017 6.158016 7.454993 14.721716 7.036098 44 H 3.256077 3.965137 4.097906 10.996640 4.117077 45 H 2.505636 4.183675 2.765103 9.240760 3.738089 46 H 5.633490 6.950985 2.992142 9.638403 6.657042 47 H 6.632157 7.925060 3.468089 10.535686 7.739740 48 H 6.093887 6.953585 4.181062 11.328310 6.997159 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523620 1.504073 2.481474 17 C 7.207562 4.788064 4.820378 3.915442 4.674769 18 C 6.663419 4.388051 4.275893 3.671875 4.348124 19 C 10.363196 8.982028 8.942455 8.924288 9.262598 20 C 7.374440 5.370972 5.290829 4.935188 5.478711 21 C 8.360776 6.411566 6.534554 6.147681 6.770326 22 C 9.239612 7.494107 7.602981 7.346222 7.885105 23 C 9.244079 7.690560 7.641196 7.546570 7.933399 24 C 8.359587 6.847488 6.610505 6.601116 6.869909 25 C 7.383590 5.647264 5.354005 5.238790 5.560078 26 C 3.315880 2.517345 1.524932 2.537688 2.999555 27 C 3.720879 3.583576 2.533517 3.623669 3.667293 28 C 4.394315 4.725593 3.809221 4.771752 4.661047 29 C 4.718633 5.085634 4.353148 5.125934 5.099754 30 C 4.399862 4.398147 3.851319 4.424138 4.640652 31 C 3.705008 3.113844 2.564702 3.126795 3.619003 32 H 3.129434 4.454286 5.221558 6.625902 7.631913 33 H 1.081144 2.864366 3.580395 4.879149 5.915460 34 H 4.344712 2.648709 1.923963 2.492210 3.091438 35 H 4.927429 2.742119 2.169522 1.093772 2.155367 36 H 8.127204 5.746381 5.879663 4.951700 5.673919 37 H 8.601337 6.559638 6.823096 6.313081 7.049335 38 H 10.075660 8.354294 8.564283 8.277805 8.865031 39 H 8.610389 7.307276 6.953782 7.077691 7.211284 40 H 6.835680 5.160721 4.637841 4.613584 4.786192 41 H 3.990225 3.820514 2.723188 3.863751 3.820306 42 H 5.551922 6.133626 5.436981 6.177051 6.064175 43 H 5.055982 5.079276 4.700473 5.098558 5.353196 44 H 2.734001 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178085 2.726735 4.173004 46 H 6.061654 4.221148 2.782394 2.168442 1.092262 47 H 6.849402 4.714380 3.515381 2.173113 1.093193 48 H 5.880343 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536027 1.469676 4.231837 0.000000 21 C 4.723016 3.030477 2.503265 3.718676 1.402651 22 C 5.979326 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453886 2.424552 25 C 4.160128 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248528 5.762351 10.310595 6.773350 27 C 4.875122 7.242420 6.562526 10.548834 7.383018 28 C 6.130001 8.534819 7.915337 11.885298 8.763145 29 C 6.579081 8.991345 8.559666 12.932996 9.558444 30 C 5.873204 8.218327 7.969410 12.749336 9.103674 31 C 4.531130 6.856136 6.616177 11.506437 7.774181 32 H 6.739203 7.892379 7.007157 8.846638 7.095138 33 H 5.737075 7.636491 7.222894 11.284364 8.080427 34 H 2.451355 4.203046 3.188338 7.116475 3.797053 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492956 1.080457 2.214749 6.607008 2.939209 37 H 4.829261 2.744013 2.729615 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882500 4.633886 2.675498 3.408149 40 H 3.779935 4.032008 2.685358 4.595206 2.151085 41 H 4.892653 7.141394 6.285173 9.786039 6.919143 42 H 7.643616 10.058199 9.636311 13.951343 10.629038 43 H 6.517488 8.776758 8.669514 13.641699 9.878477 44 H 3.392987 5.151534 5.020606 9.902079 6.142457 45 H 2.547957 3.918399 3.536910 8.147951 4.488105 46 H 2.767531 4.802915 4.192389 8.574543 5.087292 47 H 2.691521 4.483806 4.393683 9.426447 5.577420 48 H 3.436165 5.707979 5.404844 10.243105 6.527682 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044111 9.088140 9.048108 7.941201 6.728577 27 C 8.712936 9.623851 9.384616 8.164749 7.077434 28 C 10.096320 11.007798 10.744716 9.503107 8.439612 29 C 10.855147 11.866347 11.729834 10.542828 9.397974 30 C 10.334879 11.445733 11.471796 10.379183 9.145855 31 C 8.979941 10.114274 10.201101 9.160483 7.895940 32 H 7.857857 8.307055 8.049457 7.297276 6.790173 33 H 9.097108 10.058967 10.116464 9.211494 8.156617 34 H 5.123371 6.016251 5.864040 4.747878 3.558902 35 H 6.803957 8.074518 8.405415 7.547596 6.172032 36 H 2.933180 4.252975 5.274883 5.285309 4.288615 37 H 1.085256 2.133600 3.390318 3.873490 3.402685 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266573 9.062865 8.692448 7.421046 6.435013 42 H 11.932665 12.932970 12.767775 11.560249 10.437051 43 H 11.063172 12.226260 12.335521 11.288818 10.022820 44 H 7.105402 8.265390 8.581982 7.805178 6.567953 45 H 5.426047 6.531252 6.837127 6.119643 4.926642 46 H 6.445124 7.430908 7.308502 6.148862 4.919239 47 H 6.777123 7.930989 8.083296 7.115152 5.804340 48 H 7.833740 8.935998 8.936180 7.821962 6.540039 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662985 5.659346 6.498419 7.268850 7.272452 33 H 3.142700 3.632302 4.046983 4.067657 3.625133 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101399 36 H 7.302294 8.318356 9.605453 10.031007 9.213106 37 H 8.343079 9.152899 10.523018 11.167904 10.523266 38 H 10.065593 10.646679 12.032776 12.861870 12.395208 39 H 8.167389 8.206729 9.491403 10.623729 10.601594 40 H 5.910693 6.143538 7.483034 8.490349 8.330068 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979118 4.917232 4.973657 4.041813 45 H 3.462085 4.492249 5.717551 6.138234 5.431568 46 H 3.323463 3.655327 4.737606 5.442782 5.225397 47 H 4.009567 4.729381 5.642825 5.963885 5.409970 48 H 2.667217 3.192919 3.930888 4.239358 3.851909 31 32 33 34 35 31 C 0.000000 32 H 6.520194 0.000000 33 H 3.129218 4.160563 0.000000 34 H 4.437011 4.965035 4.924309 0.000000 35 H 2.829780 7.123275 4.806225 3.493009 0.000000 36 H 7.853223 8.691322 8.563124 5.244606 5.204530 37 H 9.145353 8.307587 9.275696 5.649985 6.815992 38 H 11.047906 9.056175 10.900427 7.038792 8.943683 39 H 9.459585 7.360577 9.483760 5.034922 8.086721 40 H 7.139283 6.438254 7.566442 2.776299 5.629812 41 H 3.369205 5.305076 4.174130 3.167979 4.521602 42 H 3.390748 8.057232 4.834878 6.932913 6.062098 43 H 2.135870 8.064437 4.148549 6.558733 4.572883 44 H 2.799368 5.152823 2.701389 3.637385 2.573019 45 H 4.103265 4.585096 3.798313 2.551287 3.016213 46 H 4.249009 7.400539 6.235313 2.668208 3.062461 47 H 4.431186 8.584757 6.843713 3.903113 2.516863 48 H 3.068429 7.892882 5.739106 3.761156 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315917 0.000000 38 H 4.714939 2.459011 0.000000 39 H 6.299208 4.958233 4.302894 0.000000 40 H 4.759185 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817450 10.107327 7.361361 5.456701 42 H 11.093871 12.251163 13.933753 11.599952 9.509198 43 H 9.722001 11.168158 13.144420 11.563624 9.248772 44 H 6.043267 7.113499 9.072602 8.321471 6.124827 45 H 4.824398 5.521441 7.348710 6.694345 4.615270 46 H 5.814191 6.882554 8.457418 6.374103 4.037234 47 H 5.374103 6.966530 8.862216 7.532051 5.144488 48 H 6.704056 8.114119 9.926236 8.087120 5.700917 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463439 5.973436 4.521665 0.000000 45 H 4.568171 7.197294 6.080686 1.773292 0.000000 46 H 3.496243 6.398236 6.060288 4.768122 4.402130 47 H 4.898806 6.878388 5.989540 4.921027 4.819254 48 H 3.556968 5.136667 4.548884 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732082987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3113 1482. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 2 cycles NFock= 2 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 -0.000000116 -0.000000867 -0.000000626 2 9 0.000000029 -0.000000064 -0.000000081 3 9 0.000000835 0.000001249 0.000000507 4 8 0.000000216 0.000000275 0.000000128 5 7 -0.000000461 0.000000193 0.000000514 6 7 -0.000000694 0.000000325 0.000000686 7 7 -0.000000578 0.000000593 0.000001019 8 7 0.000000110 -0.000000347 -0.000000285 9 7 -0.000000289 -0.000000295 -0.000000010 10 6 -0.000000640 0.000000516 0.000001021 11 6 -0.000000543 0.000000342 0.000000842 12 6 -0.000000267 0.000000003 0.000000201 13 6 0.000000108 0.000000122 0.000000042 14 6 0.000000259 -0.000000156 -0.000000393 15 6 0.000000635 -0.000000039 -0.000000533 16 6 0.000000018 -0.000000391 -0.000000448 17 6 -0.000000215 -0.000000894 -0.000000666 18 6 -0.000000195 -0.000000576 -0.000000439 19 6 -0.000000398 -0.000000320 -0.000000191 20 6 -0.000000183 -0.000000533 -0.000000326 21 6 -0.000000407 -0.000000803 -0.000000426 22 6 -0.000000436 -0.000000737 -0.000000341 23 6 -0.000000214 -0.000000439 -0.000000131 24 6 -0.000000004 -0.000000160 -0.000000102 25 6 0.000000018 -0.000000207 -0.000000206 26 6 0.000000260 0.000000352 0.000000097 27 6 0.000000476 0.000000693 0.000000282 28 6 0.000000655 0.000000909 0.000000349 29 6 0.000000582 0.000000828 0.000000303 30 6 0.000000378 0.000000484 0.000000154 31 6 0.000000243 0.000000260 0.000000061 32 1 -0.000000801 0.000000617 0.000001165 33 1 -0.000000443 0.000000422 0.000000692 34 1 0.000000119 0.000000155 0.000000031 35 1 0.000000143 -0.000000300 -0.000000386 36 1 -0.000000333 -0.000001131 -0.000000802 37 1 -0.000000554 -0.000001038 -0.000000509 38 1 -0.000000632 -0.000000926 -0.000000373 39 1 0.000000129 0.000000093 -0.000000022 40 1 0.000000211 -0.000000022 -0.000000173 41 1 0.000000515 0.000000792 0.000000323 42 1 0.000000721 0.000001004 0.000000361 43 1 0.000000341 0.000000392 0.000000096 44 1 -0.000000396 -0.000000153 0.000000154 45 1 -0.000000453 -0.000000234 0.000000136 46 1 0.000000743 0.000000116 -0.000000450 47 1 0.000000732 -0.000000232 -0.000000771 48 1 0.000000776 0.000000129 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000496 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 0.000000033 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 86 Trust test= 0.00D+00 RLast= 7.18D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00107 0.00243 0.00289 0.00342 0.00604 Eigenvalues --- 0.00805 0.00970 0.01407 0.01595 0.01652 Eigenvalues --- 0.01799 0.01888 0.02018 0.02065 0.02070 Eigenvalues --- 0.02129 0.02142 0.02167 0.02179 0.02186 Eigenvalues --- 0.02196 0.02204 0.02210 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02266 0.02302 0.02368 Eigenvalues --- 0.02429 0.02473 0.02550 0.03119 0.04458 Eigenvalues --- 0.04721 0.04800 0.05151 0.05367 0.05559 Eigenvalues --- 0.05612 0.05971 0.06493 0.06612 0.07360 Eigenvalues --- 0.07400 0.08299 0.08761 0.09665 0.12604 Eigenvalues --- 0.14904 0.15486 0.15886 0.15924 0.15982 Eigenvalues --- 0.15992 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16085 0.16135 0.16258 0.16756 0.18591 Eigenvalues --- 0.19133 0.19887 0.21188 0.21903 0.22159 Eigenvalues --- 0.22257 0.22928 0.23133 0.23480 0.23701 Eigenvalues --- 0.23893 0.24571 0.24709 0.24916 0.24980 Eigenvalues --- 0.25046 0.25147 0.25372 0.25903 0.26809 Eigenvalues --- 0.28019 0.29282 0.29746 0.30773 0.31390 Eigenvalues --- 0.32299 0.33161 0.34238 0.34460 0.34542 Eigenvalues --- 0.34639 0.34757 0.34866 0.35067 0.35345 Eigenvalues --- 0.35419 0.35470 0.35477 0.35501 0.35532 Eigenvalues --- 0.35704 0.35909 0.36134 0.36294 0.36826 Eigenvalues --- 0.38364 0.39494 0.41301 0.42109 0.42498 Eigenvalues --- 0.42990 0.44566 0.45405 0.46236 0.46681 Eigenvalues --- 0.46835 0.46936 0.47363 0.47808 0.48039 Eigenvalues --- 0.48156 0.49233 0.50440 0.51164 0.52524 Eigenvalues --- 0.53134 0.53578 0.54358 0.56063 0.59303 Eigenvalues --- 0.63569 0.68695 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.80963921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07343489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 -0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93744 R19 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 -0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10655 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 -0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 A18 1.92669 -0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 0.00000 0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 0.00000 0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 -0.00000 0.00000 -0.00000 -0.00000 1.90310 A32 1.88959 0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 -0.00000 0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 0.00000 0.00000 1.93055 A36 1.89718 0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A38 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 -0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 -0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 -0.00000 0.00000 0.00000 0.00000 2.24730 A45 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A47 2.20513 0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09318 -0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 -0.00000 0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A56 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A57 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A58 2.09728 -0.00000 0.00000 0.00000 0.00000 2.09728 A59 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A68 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08552 -0.00000 0.00000 -0.00000 -0.00000 2.08552 A71 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A72 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A75 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A76 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A79 2.12045 0.00000 0.00000 -0.00000 -0.00000 2.12045 A80 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A81 2.08406 -0.00000 0.00000 -0.00000 -0.00000 2.08406 A82 2.05160 -0.00000 0.00000 0.00000 0.00000 2.05160 A83 2.14752 0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14355 -0.00000 0.00000 -0.00000 -0.00000 3.14355 D1 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D2 3.11722 0.00000 0.00000 -0.00000 -0.00000 3.11721 D3 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D4 -3.10998 -0.00000 0.00000 -0.00000 -0.00000 -3.10998 D5 1.23881 0.00000 0.00000 -0.00000 -0.00000 1.23880 D6 -0.86813 0.00000 0.00000 -0.00001 -0.00001 -0.86813 D7 -2.96494 -0.00000 0.00000 -0.00001 -0.00001 -2.96494 D8 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D9 3.11199 -0.00000 0.00000 0.00000 0.00000 3.11199 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13732 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D12 -3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D13 0.04041 -0.00000 0.00000 -0.00000 -0.00000 0.04041 D14 -1.58115 -0.00000 0.00000 -0.00002 -0.00002 -1.58117 D15 2.55532 -0.00000 0.00000 -0.00003 -0.00003 2.55530 D16 0.51489 -0.00000 0.00000 -0.00003 -0.00003 0.51486 D17 1.52086 -0.00000 0.00000 -0.00002 -0.00002 1.52084 D18 -0.62586 -0.00000 0.00000 -0.00002 -0.00002 -0.62588 D19 -2.66629 -0.00000 0.00000 -0.00002 -0.00002 -2.66631 D20 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D21 3.13352 0.00000 0.00000 0.00000 0.00000 3.13352 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00188 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D25 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D26 -0.00747 -0.00000 0.00000 0.00000 0.00000 -0.00747 D27 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D28 0.01320 0.00000 0.00000 0.00000 0.00000 0.01320 D29 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0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 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 0.000041 0.000004 NO Predicted change in Energy=-1.132588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962271 7.976422 6.689514 2 9 0 -2.018757 10.803933 2.789795 3 9 0 2.369873 9.382471 -0.061255 4 8 0 1.086263 8.435716 4.455811 5 7 0 1.114176 11.200253 5.100167 6 7 0 2.096278 10.928727 5.985956 7 7 0 2.723749 12.599065 4.592877 8 7 0 -0.483934 7.381212 6.490537 9 7 0 3.759284 4.203620 11.984450 10 6 0 3.035007 11.792214 5.640061 11 6 0 1.507148 12.193409 4.279038 12 6 0 -0.113059 10.439069 5.103828 13 6 0 -0.055386 9.197373 4.170501 14 6 0 -1.348517 8.336366 4.371878 15 6 0 -1.354783 7.108767 3.451416 16 6 0 -1.468051 7.891199 5.803582 17 6 0 -2.180938 7.280999 8.049373 18 6 0 -0.860364 7.035503 7.770722 19 6 0 2.978661 4.688009 11.271730 20 6 0 0.126795 6.442315 8.683736 21 6 0 -0.106267 6.378138 10.065400 22 6 0 0.822666 5.802322 10.916464 23 6 0 2.016668 5.281987 10.396580 24 6 0 2.264966 5.349498 9.019036 25 6 0 1.326752 5.924684 8.176039 26 6 0 0.058425 9.651184 2.719115 27 6 0 1.176137 9.303328 1.958977 28 6 0 1.283440 9.733277 0.644806 29 6 0 0.309800 10.510779 0.036314 30 6 0 -0.809811 10.865629 0.782224 31 6 0 -0.914510 10.434897 2.094896 32 1 0 3.977124 11.845081 6.168813 33 1 0 0.882267 12.584785 3.488330 34 1 0 0.932546 8.015379 5.323111 35 1 0 -2.212072 8.964428 4.134924 36 1 0 -2.731020 7.073069 8.955774 37 1 0 -1.014203 6.798608 10.485683 38 1 0 0.635745 5.759813 11.984118 39 1 0 3.189520 4.948733 8.617327 40 1 0 1.514744 5.971307 7.109278 41 1 0 1.956915 8.699785 2.404487 42 1 0 0.428922 10.828492 -0.993380 43 1 0 -1.603655 11.471449 0.359217 44 1 0 -0.937699 11.093554 4.815563 45 1 0 -0.268821 10.114824 6.134371 46 1 0 -0.466738 6.498860 3.631487 47 1 0 -2.242623 6.497919 3.634922 48 1 0 -1.359749 7.414562 2.402359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908446 0.000000 3 F 8.716743 5.423017 0.000000 4 O 4.646613 4.245611 4.790394 0.000000 5 N 5.434752 3.912820 5.614391 2.838774 0.000000 6 N 5.899154 5.211960 6.247761 3.094604 1.350137 7 N 7.622043 5.381912 5.668567 4.475894 2.191973 8 N 2.556564 5.269363 7.421269 2.778059 4.367168 9 N 9.351453 12.707933 13.185217 9.040801 10.165767 10 C 7.185330 5.885682 6.225293 4.057848 2.081225 11 C 6.600688 4.071916 5.242501 3.785320 1.347234 12 C 4.086201 3.019861 5.827472 2.423164 1.444133 13 C 4.035607 2.888288 4.880973 1.401744 2.498736 14 C 2.846963 3.006841 5.879917 2.438251 3.846701 15 C 3.717811 3.812198 5.601932 2.954371 5.055135 16 C 1.739204 4.227317 7.165882 2.938964 4.255881 17 C 1.715608 6.332498 9.534587 4.992161 5.908989 18 C 2.544082 6.352367 8.791049 4.091282 5.326895 19 C 8.191766 11.589733 12.281903 8.005200 9.163722 20 C 3.984060 7.639741 9.494777 4.771748 6.037786 21 C 4.701901 8.728098 10.849259 6.092885 7.028215 22 C 6.076148 9.956533 11.649963 6.981711 7.940526 23 C 6.766990 10.229356 11.238551 6.790022 7.993269 24 C 6.296936 9.322263 9.936174 5.633569 7.135347 25 C 4.981475 8.000694 8.994298 4.494798 6.110466 26 C 5.262461 2.376660 3.625666 2.355828 3.030451 27 C 6.423790 3.626213 2.347894 2.644807 3.670046 28 C 7.592832 4.080660 1.342357 4.030670 4.693709 29 C 7.835463 3.617979 2.350851 4.943757 5.173490 30 C 6.919297 2.344291 3.608545 4.795291 4.739022 31 C 5.598923 1.355889 4.067402 3.684255 3.705805 32 H 7.961963 6.960771 6.889227 4.786985 3.123184 33 H 6.801843 3.474957 5.006729 4.265256 2.137459 34 H 4.127732 4.785803 5.738140 0.975973 3.197830 35 H 2.839874 2.287033 6.227110 3.355819 4.122443 36 H 2.450604 7.241958 10.614106 6.056247 6.832634 37 H 4.426411 8.733754 11.373927 6.591771 7.273807 38 H 6.774357 10.817814 12.697317 8.002427 8.787267 39 H 7.122351 9.765737 9.779960 5.822452 7.467192 40 H 4.923449 7.382265 7.986478 3.646614 5.615946 41 H 6.563771 4.514628 2.591617 2.244035 3.772166 42 H 8.869123 4.506013 2.593670 5.987583 6.143215 43 H 7.357561 2.554525 4.508830 5.764843 5.471449 44 H 4.162583 2.314368 6.136056 3.360052 2.074265 45 H 3.483622 3.837099 6.773834 2.733720 2.039709 46 H 4.214546 4.653048 5.477035 2.615861 5.172949 47 H 3.469062 4.393872 6.577042 3.938325 5.960452 48 H 4.611232 3.474512 4.883865 3.352968 5.265922 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415536 6.412202 0.000000 9 N 9.163765 11.233484 7.634466 0.000000 10 C 1.321539 1.358118 5.706417 9.917792 0.000000 11 C 2.204555 1.320292 5.657948 11.326174 2.085113 12 C 2.428802 3.601962 3.378017 10.060756 3.468265 13 C 3.305014 4.412879 2.977358 10.027316 4.294571 14 C 4.603497 5.899389 2.479625 10.055867 5.724198 15 C 5.738101 6.934027 3.173147 10.363697 6.781968 16 C 4.686606 6.418801 1.304025 8.895302 5.960049 17 C 5.988171 8.017802 2.306477 7.761529 7.304925 18 C 5.204259 7.341511 1.378436 6.864125 6.506913 19 C 8.225848 10.356489 6.488660 1.162745 9.065792 20 C 5.593279 7.834849 2.462649 5.394575 6.807574 21 C 6.496224 8.755423 3.732082 4.832574 7.665732 22 C 7.225790 9.476159 4.877389 3.510009 8.283338 23 C 7.165586 9.366033 5.090867 2.592473 8.126779 24 C 6.352624 8.506326 4.251778 3.512791 7.315669 25 C 5.516256 7.703117 2.870709 4.835625 6.616435 26 C 4.056748 4.393739 4.435150 11.367442 4.687855 27 C 4.439047 4.493820 5.194748 11.540787 4.816672 28 C 5.533324 5.086697 6.544341 12.856688 5.679769 29 C 6.226107 5.563304 7.216730 13.944072 6.361667 30 C 5.960550 5.478314 6.695685 13.811186 6.264165 31 C 4.944598 4.915329 5.369548 12.588742 5.478065 32 H 2.100172 2.150119 6.319072 9.605259 1.081645 33 H 3.233339 2.147390 6.160919 12.276205 3.145220 34 H 3.206436 4.975121 1.942026 8.178838 4.334199 35 H 5.083962 6.146759 3.322943 10.951595 6.147654 36 H 6.854832 8.906515 3.349887 7.715612 8.155449 37 H 6.854234 9.074291 4.072076 5.636172 8.050606 38 H 8.051632 10.284239 5.836270 3.489732 9.077080 39 H 6.624169 8.656830 4.892284 3.495332 7.464664 40 H 5.116253 7.191741 2.522972 5.650662 6.192959 41 H 4.220725 4.536680 4.938844 10.734976 4.603731 42 H 7.176436 6.293443 8.290118 14.946715 7.191869 43 H 6.756051 6.158069 7.454992 14.721701 7.036149 44 H 3.256072 3.965143 4.097917 10.996626 4.117077 45 H 2.505625 4.183675 2.765097 9.240746 3.738082 46 H 5.633497 6.950969 2.992158 9.638432 6.657039 47 H 6.632155 7.925056 3.468102 10.535716 7.739737 48 H 6.093902 6.953589 4.181073 11.328332 6.997173 11 12 13 14 15 11 C 0.000000 12 C 2.526471 0.000000 13 C 3.380758 1.554424 0.000000 14 C 4.800023 2.546265 1.566548 0.000000 15 C 5.893148 3.919598 2.562770 1.534369 0.000000 16 C 5.448400 2.969394 2.523622 1.504074 2.481474 17 C 7.207578 4.788086 4.820385 3.915443 4.674762 18 C 6.663405 4.388057 4.275893 3.671876 4.348128 19 C 10.363113 8.982006 8.942441 8.924288 9.262619 20 C 7.374403 5.370969 5.290825 4.935189 5.478723 21 C 8.360770 6.411583 6.534563 6.147685 6.770332 22 C 9.239585 7.494114 7.602984 7.346225 7.885114 23 C 9.244008 7.690543 7.641186 7.546571 7.933417 24 C 8.359484 6.847451 6.610481 6.601114 6.869934 25 C 7.383500 5.647229 5.353982 5.238788 5.560102 26 C 3.315881 2.517345 1.524932 2.537687 2.999551 27 C 3.720863 3.583576 2.533518 3.623670 3.667292 28 C 4.394307 4.725592 3.809222 4.771753 4.661045 29 C 4.718643 5.085631 4.353148 5.125934 5.099749 30 C 4.399887 4.398145 3.851319 4.424138 4.640646 31 C 3.705033 3.113842 2.564702 3.126794 3.618995 32 H 3.129434 4.454285 5.221565 6.625896 7.631916 33 H 1.081143 2.864368 3.580379 4.879151 5.915448 34 H 4.344674 2.648707 1.923962 2.492212 3.091449 35 H 4.927442 2.742116 2.169522 1.093772 2.155367 36 H 8.127227 5.746405 5.879671 4.951700 5.673910 37 H 8.601369 6.559679 6.823118 6.313088 7.049334 38 H 10.075652 8.354313 8.564292 8.277809 8.865037 39 H 8.610252 7.307221 6.953748 7.077687 7.211315 40 H 6.835559 5.160665 4.637803 4.613580 4.786225 41 H 3.990193 3.820515 2.723188 3.863752 3.820306 42 H 5.551933 6.133623 5.436981 6.177052 6.064171 43 H 5.056018 5.079273 4.700473 5.098558 5.353189 44 H 2.734012 1.091549 2.188626 2.822713 4.232420 45 H 3.304064 1.091520 2.178086 2.726726 4.173001 46 H 6.061636 4.221151 2.782394 2.168442 1.092262 47 H 6.849400 4.714381 3.515381 2.173113 1.093193 48 H 5.880340 4.242618 2.829506 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741725 6.612763 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723018 3.030475 2.503265 3.718676 1.402652 22 C 5.979328 4.407758 3.774787 2.452798 2.424645 23 C 6.328261 5.208198 4.271681 1.429730 2.802109 24 C 5.543898 4.943380 3.764118 2.453886 2.424552 25 C 4.160126 3.762914 2.486297 3.720413 1.401997 26 C 3.865438 6.248534 5.762351 10.310582 6.773346 27 C 4.875123 7.242423 6.562526 10.548821 7.383014 28 C 6.130002 8.534823 7.915337 11.885285 8.763142 29 C 6.579083 8.991350 8.559666 12.932982 9.558441 30 C 5.873206 8.218335 7.969412 12.749323 9.103671 31 C 4.531132 6.856144 6.616178 11.506423 7.774178 32 H 6.739177 7.892343 7.007099 8.846489 7.095051 33 H 5.737084 7.636523 7.222892 11.284292 8.080403 34 H 2.451354 4.203046 3.188335 7.116462 3.797047 35 H 2.118917 4.261199 4.332077 9.806399 5.702898 36 H 3.492956 1.080457 2.214750 6.607013 2.939211 37 H 4.829266 2.744008 2.729616 4.584262 2.162368 38 H 6.867881 5.072468 4.649563 2.673109 3.408425 39 H 6.186132 5.882504 4.633886 2.675499 3.408149 40 H 3.779933 4.032014 2.685360 4.595205 2.151086 41 H 4.892652 7.141395 6.285170 9.786026 6.919138 42 H 7.643617 10.058204 9.636311 13.951330 10.629036 43 H 6.517491 8.776767 8.669516 13.641686 9.878475 44 H 3.393012 5.151577 5.020630 9.902069 6.142470 45 H 2.547957 3.918417 3.536917 8.147940 4.488106 46 H 2.767531 4.802909 4.192397 8.574570 5.087307 47 H 2.691519 4.483793 4.393686 9.426474 5.577433 48 H 3.436165 5.707973 5.404849 10.243126 6.527693 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789087 2.412436 1.386265 0.000000 26 C 8.044119 9.088143 9.048097 7.941179 6.728556 27 C 8.712944 9.623854 9.384606 8.164726 7.077413 28 C 10.096328 11.007801 10.744706 9.503085 8.439592 29 C 10.855155 11.866350 11.729824 10.542807 9.397956 30 C 10.334888 11.445737 11.471786 10.379163 9.145837 31 C 8.979949 10.114277 10.201090 9.160462 7.895921 32 H 7.857795 8.306969 8.049323 7.297112 6.790031 33 H 9.097116 10.058953 10.116405 9.211403 8.156538 34 H 5.123377 6.016253 5.864029 4.747854 3.558876 35 H 6.803959 8.074518 8.405412 7.547592 6.172027 36 H 2.933177 4.252974 5.274887 5.285317 4.288623 37 H 1.085256 2.133599 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157671 3.407996 3.873776 39 H 3.873284 3.408320 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143981 1.084201 41 H 8.266580 9.062868 8.692437 7.421022 6.434990 42 H 11.932673 12.932974 12.767766 11.560229 10.437033 43 H 11.063181 12.226263 12.335511 11.288798 10.022803 44 H 7.105436 8.265411 8.581978 7.805154 6.567933 45 H 5.426070 6.531266 6.837120 6.119616 4.926615 46 H 6.445133 7.430923 7.308527 6.148896 4.919271 47 H 6.777124 7.930997 8.083320 7.115189 5.804375 48 H 7.833747 8.936008 8.936198 7.821986 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787385 2.383863 1.391340 0.000000 31 C 1.396588 2.381118 2.725072 2.396341 1.385496 32 H 5.663021 5.659395 6.498484 7.268918 7.272510 33 H 3.142678 3.632249 4.046932 4.067632 3.625139 34 H 3.196989 3.610478 4.996082 5.879206 5.637321 35 H 2.762482 4.040985 4.999066 5.054666 4.101402 36 H 7.302301 8.318359 9.605456 10.031012 9.213115 37 H 8.343099 9.152919 10.523037 11.167924 10.523287 38 H 10.065603 10.646689 12.032786 12.861879 12.395218 39 H 8.167355 8.206694 9.491369 10.623696 10.601563 40 H 5.910659 6.143502 7.483002 8.490319 8.330039 41 H 2.146722 1.082755 2.148989 3.406014 3.870063 42 H 3.912280 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165285 1.084501 44 H 2.732725 3.979106 4.917217 4.973640 4.041797 45 H 3.462084 4.492253 5.717553 6.138231 5.431561 46 H 3.323456 3.655320 4.737599 5.442772 5.225387 47 H 4.009564 4.729380 5.642824 5.963882 5.409966 48 H 2.667214 3.192921 3.930888 4.239354 3.851900 31 32 33 34 35 31 C 0.000000 32 H 6.520238 0.000000 33 H 3.129230 4.160564 0.000000 34 H 4.437010 4.965006 4.924269 0.000000 35 H 2.829781 7.123272 4.806246 3.493008 0.000000 36 H 7.853232 8.691286 8.563166 5.244607 5.204531 37 H 9.145373 8.307563 9.275743 5.650001 6.815997 38 H 11.047915 9.056107 10.900433 7.038799 8.943683 39 H 9.459553 7.360377 9.483633 5.034888 8.086713 40 H 7.139253 6.438090 7.566332 2.776252 5.629806 41 H 3.369205 5.305118 4.174063 3.167982 4.521604 42 H 3.390748 8.057306 4.834853 6.932914 6.062103 43 H 2.135870 8.064496 4.148574 6.558733 4.572886 44 H 2.799356 5.152821 2.701406 3.637387 2.573027 45 H 4.103257 4.585087 3.798321 2.551293 3.016193 46 H 4.249000 7.400540 6.235285 2.668223 3.062461 47 H 4.431181 8.584754 6.843710 3.903122 2.516864 48 H 3.068419 7.892901 5.739091 3.761169 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315904 0.000000 38 H 4.714936 2.459010 0.000000 39 H 6.299218 4.958233 4.302895 0.000000 40 H 4.759195 4.298850 4.957967 2.474821 0.000000 41 H 8.218412 8.817468 10.107337 7.361323 5.456662 42 H 11.093877 12.251182 13.933762 11.599919 9.509170 43 H 9.722011 11.168179 13.144430 11.563594 9.248746 44 H 6.043315 7.113556 9.072635 8.321428 6.124787 45 H 4.824419 5.521486 7.348735 6.694303 4.615223 46 H 5.814183 6.882555 8.457429 6.374143 4.037278 47 H 5.374085 6.966517 8.862217 7.532098 5.144539 48 H 6.704047 8.114120 9.926243 8.087149 5.700946 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463429 5.973418 4.521650 0.000000 45 H 4.568180 7.197291 6.080675 1.773292 0.000000 46 H 3.496239 6.398227 6.060278 4.768128 4.402135 47 H 4.898806 6.878386 5.989535 4.921036 4.819247 48 H 3.556974 5.136663 4.548874 4.420029 4.733862 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301952 0.0722037 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2739785682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000004 -0.000012 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2955 925. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000366 -0.000000836 -0.000000777 2 9 0.000000036 -0.000000108 -0.000000224 3 9 0.000001023 0.000001176 0.000000359 4 8 0.000000476 0.000000245 -0.000000019 5 7 -0.000000929 0.000000436 0.000000561 6 7 -0.000000016 0.000000278 0.000000841 7 7 -0.000000483 0.000000790 0.000001344 8 7 -0.000000634 -0.000000053 -0.000000950 9 7 -0.000000513 -0.000000232 -0.000000214 10 6 -0.000000844 0.000000348 0.000000764 11 6 -0.000000541 0.000000095 0.000000724 12 6 -0.000000238 -0.000000684 0.000000010 13 6 -0.000000267 0.000000702 0.000000077 14 6 0.000000120 -0.000000446 -0.000000186 15 6 0.000000736 -0.000000067 -0.000000385 16 6 0.000000889 -0.000000405 -0.000000296 17 6 -0.000000421 -0.000000616 -0.000000836 18 6 0.000000166 -0.000000765 -0.000000216 19 6 0.000000016 -0.000000546 0.000000196 20 6 -0.000000077 -0.000000573 -0.000000219 21 6 -0.000000452 -0.000000693 -0.000000626 22 6 -0.000000030 -0.000000898 -0.000000378 23 6 -0.000000521 -0.000000281 -0.000000123 24 6 -0.000000167 -0.000000098 -0.000000151 25 6 0.000000132 -0.000000343 -0.000000217 26 6 0.000000506 0.000000193 0.000000156 27 6 0.000000506 0.000000666 0.000000376 28 6 0.000000351 0.000001036 0.000000618 29 6 0.000000726 0.000000739 0.000000125 30 6 0.000000307 0.000000476 0.000000273 31 6 0.000000121 0.000000560 0.000000082 32 1 -0.000000806 0.000000637 0.000001134 33 1 -0.000000558 0.000000506 0.000000637 34 1 0.000000111 0.000000063 0.000000144 35 1 0.000000118 -0.000000291 -0.000000416 36 1 -0.000000331 -0.000001249 -0.000000595 37 1 -0.000000640 -0.000000959 -0.000000508 38 1 -0.000000610 -0.000000930 -0.000000361 39 1 0.000000090 0.000000066 0.000000056 40 1 0.000000114 0.000000008 -0.000000163 41 1 0.000000532 0.000000800 0.000000308 42 1 0.000000727 0.000000987 0.000000363 43 1 0.000000319 0.000000387 0.000000113 44 1 -0.000000436 -0.000000079 0.000000124 45 1 -0.000000424 -0.000000070 0.000000237 46 1 0.000000664 0.000000171 -0.000000510 47 1 0.000000728 -0.000000254 -0.000000801 48 1 0.000000793 0.000000109 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001344 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 0.000000635 RMS 0.000000115 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 87 DE= 3.96D-11 DEPred=-1.13D-11 R=-3.49D+00 Trust test=-3.49D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00175 0.00251 0.00304 0.00350 0.00599 Eigenvalues --- 0.00797 0.00972 0.01418 0.01565 0.01629 Eigenvalues --- 0.01801 0.01889 0.02018 0.02066 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02179 0.02188 Eigenvalues --- 0.02195 0.02203 0.02213 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02267 0.02302 0.02349 Eigenvalues --- 0.02410 0.02480 0.02556 0.03116 0.04418 Eigenvalues --- 0.04675 0.04888 0.05110 0.05350 0.05555 Eigenvalues --- 0.05598 0.05958 0.06462 0.06611 0.07184 Eigenvalues --- 0.07405 0.08292 0.08691 0.09656 0.12539 Eigenvalues --- 0.14703 0.15373 0.15809 0.15925 0.15976 Eigenvalues --- 0.15993 0.16001 0.16005 0.16009 0.16017 Eigenvalues --- 0.16093 0.16126 0.16238 0.16789 0.18594 Eigenvalues --- 0.19151 0.19596 0.21013 0.21814 0.22029 Eigenvalues --- 0.22150 0.22841 0.23101 0.23411 0.23687 Eigenvalues --- 0.23919 0.24361 0.24685 0.24880 0.24923 Eigenvalues --- 0.25049 0.25191 0.25231 0.25897 0.26771 Eigenvalues --- 0.27818 0.29245 0.29623 0.30625 0.31058 Eigenvalues --- 0.32143 0.33189 0.34348 0.34431 0.34555 Eigenvalues --- 0.34646 0.34746 0.34931 0.35010 0.35345 Eigenvalues --- 0.35420 0.35466 0.35472 0.35500 0.35541 Eigenvalues --- 0.35698 0.35904 0.36128 0.36414 0.36792 Eigenvalues --- 0.38380 0.39532 0.41247 0.41992 0.42499 Eigenvalues --- 0.42885 0.44433 0.45393 0.45849 0.46310 Eigenvalues --- 0.46559 0.46913 0.47137 0.47710 0.48001 Eigenvalues --- 0.48041 0.49021 0.49851 0.50625 0.51325 Eigenvalues --- 0.53191 0.53577 0.54289 0.55911 0.59139 Eigenvalues --- 0.63625 0.68081 1.26289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.81880232D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15855 0.84145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 -0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 0.00000 2.60487 R15 2.19727 -0.00000 -0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93744 -0.00000 -0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 -0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 -0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 -0.00000 -0.00000 0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 -0.00000 0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 0.00000 2.06693 R26 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 -0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 -0.00000 0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 -0.00000 0.00000 2.70180 R33 2.65063 -0.00000 -0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 -0.00000 0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R39 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 -0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 -0.00000 0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 -0.00000 0.00000 2.63917 R45 2.62081 -0.00000 -0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 -0.00000 0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.289044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962261 7.976440 6.689518 2 9 0 -2.018758 10.803922 2.789791 3 9 0 2.369889 9.382486 -0.061244 4 8 0 1.086271 8.435722 4.455815 5 7 0 1.114160 11.200267 5.100165 6 7 0 2.096278 10.928743 5.985936 7 7 0 2.723709 12.599105 4.592868 8 7 0 -0.483931 7.381203 6.490535 9 7 0 3.759266 4.203578 11.984446 10 6 0 3.034992 11.792245 5.640038 11 6 0 1.507108 12.193437 4.279041 12 6 0 -0.113064 10.439067 5.103831 13 6 0 -0.055382 9.197373 4.170503 14 6 0 -1.348508 8.336358 4.371877 15 6 0 -1.354761 7.108756 3.451419 16 6 0 -1.468045 7.891196 5.803581 17 6 0 -2.180929 7.281018 8.049379 18 6 0 -0.860359 7.035506 7.770724 19 6 0 2.978646 4.687976 11.271728 20 6 0 0.126796 6.442312 8.683738 21 6 0 -0.106244 6.378180 10.065407 22 6 0 0.822684 5.802354 10.916470 23 6 0 2.016658 5.281964 10.396579 24 6 0 2.264936 5.349431 9.019029 25 6 0 1.326727 5.924627 8.176032 26 6 0 0.058431 9.651185 2.719118 27 6 0 1.176147 9.303337 1.958984 28 6 0 1.283452 9.733287 0.644813 29 6 0 0.309809 10.510782 0.036318 30 6 0 -0.809806 10.865625 0.782224 31 6 0 -0.914507 10.434893 2.094896 32 1 0 3.977115 11.845118 6.168777 33 1 0 0.882211 12.584815 3.488347 34 1 0 0.932553 8.015380 5.323113 35 1 0 -2.212068 8.964413 4.134916 36 1 0 -2.731009 7.073096 8.955784 37 1 0 -1.014158 6.798694 10.485694 38 1 0 0.635781 5.759881 11.984129 39 1 0 3.189469 4.948623 8.617315 40 1 0 1.514701 5.971216 7.109267 41 1 0 1.956928 8.699799 2.404496 42 1 0 0.428933 10.828495 -0.993376 43 1 0 -1.603653 11.471440 0.359215 44 1 0 -0.937714 11.093542 4.815569 45 1 0 -0.268819 10.114821 6.134375 46 1 0 -0.466713 6.498855 3.631497 47 1 0 -2.242599 6.497903 3.634921 48 1 0 -1.359722 7.414547 2.402361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908434 0.000000 3 F 8.716742 5.423017 0.000000 4 O 4.646609 4.245612 4.790393 0.000000 5 N 5.434732 3.912812 5.614385 2.838780 0.000000 6 N 5.899147 5.211952 6.247732 3.094598 1.350138 7 N 7.622022 5.381892 5.668561 4.475907 2.191973 8 N 2.556564 5.269366 7.421269 2.778062 4.367181 9 N 9.351453 12.707942 13.185223 9.040809 10.165804 10 C 7.185320 5.885668 6.225265 4.057850 2.081225 11 C 6.600661 4.071898 5.242510 3.785337 1.347234 12 C 4.086178 3.019863 5.827471 2.423163 1.444133 13 C 4.035599 2.888289 4.880973 1.401745 2.498736 14 C 2.846963 3.006843 5.879917 2.438251 3.846701 15 C 3.717824 3.812204 5.601935 2.954368 5.055136 16 C 1.739205 4.227315 7.165882 2.938964 4.255881 17 C 1.715608 6.332489 9.534586 4.992158 5.908975 18 C 2.544082 6.352365 8.791049 4.091282 5.326898 19 C 8.191765 11.589742 12.281908 8.005208 9.163757 20 C 3.984060 7.639742 9.494778 4.771751 6.037799 21 C 4.701902 8.728086 10.849247 6.092872 7.028196 22 C 6.076149 9.956525 11.649953 6.981702 7.940518 23 C 6.766989 10.229362 11.238556 6.790029 7.993298 24 C 6.296934 9.322281 9.936192 5.633592 7.135409 25 C 4.981473 8.000712 8.994315 4.494823 6.110526 26 C 5.262455 2.376660 3.625666 2.355828 3.030446 27 C 6.423786 3.626213 2.347894 2.644806 3.670041 28 C 7.592829 4.080660 1.342357 4.030668 4.693703 29 C 7.835458 3.617979 2.350851 4.943756 5.173482 30 C 6.919290 2.344291 3.608545 4.795290 4.739013 31 C 5.598915 1.355888 4.067402 3.684255 3.705796 32 H 7.961959 6.960757 6.889187 4.786983 3.123184 33 H 6.801807 3.474936 5.006764 4.265280 2.137459 34 H 4.127729 4.785805 5.738138 0.975973 3.197842 35 H 2.839872 2.287034 6.227108 3.355820 4.122443 36 H 2.450605 7.241949 10.614105 6.056244 6.832617 37 H 4.426414 8.733727 11.373902 6.591745 7.273754 38 H 6.774359 10.817799 12.697300 8.002411 8.787241 39 H 7.122349 9.765767 9.779992 5.822489 7.467282 40 H 4.923444 7.382294 7.986510 3.646663 5.616039 41 H 6.563770 4.514629 2.591617 2.244034 3.772165 42 H 8.869119 4.506013 2.593669 5.987582 6.143207 43 H 7.357553 2.554524 4.508830 5.764843 5.471439 44 H 4.162548 2.314371 6.136062 3.360052 2.074264 45 H 3.483602 3.837107 6.773831 2.733716 2.039710 46 H 4.214559 4.653055 5.477042 2.615858 5.172950 47 H 3.469085 4.393877 6.577044 3.938322 5.960453 48 H 4.611244 3.474521 4.883865 3.352962 5.265920 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415556 6.412222 0.000000 9 N 9.163815 11.233552 7.634466 0.000000 10 C 1.321539 1.358118 5.706440 9.917860 0.000000 11 C 2.204555 1.320292 5.657962 11.326223 2.085113 12 C 2.428803 3.601962 3.378020 10.060772 3.468266 13 C 3.305008 4.412881 2.977361 10.027325 4.294567 14 C 4.603498 5.899390 2.479623 10.055866 5.724200 15 C 5.738096 6.934029 3.173138 10.363681 6.781966 16 C 4.686613 6.418803 1.304024 8.895302 5.960056 17 C 5.988171 8.017792 2.306477 7.761527 7.304925 18 C 5.204273 7.341521 1.378436 6.864124 6.506930 19 C 8.225895 10.356550 6.488660 1.162745 9.065856 20 C 5.593305 7.834876 2.462649 5.394575 6.807606 21 C 6.496215 8.755411 3.732078 4.832575 7.665726 22 C 7.225792 9.476163 4.877387 3.510010 8.283347 23 C 7.165628 9.366084 5.090867 2.592473 8.126835 24 C 6.352702 8.506418 4.251781 3.512791 7.315765 25 C 5.516331 7.703200 2.870713 4.835625 6.616524 26 C 4.056732 4.393732 4.435151 11.367450 4.687838 27 C 4.439023 4.493816 5.194749 11.540794 4.816651 28 C 5.533298 5.086687 6.544341 12.856695 5.679742 29 C 6.226084 5.563287 7.216731 13.944079 6.361639 30 C 5.960531 5.478292 6.695686 13.811194 6.264140 31 C 4.944583 4.915312 5.369550 12.588751 5.478045 32 H 2.100172 2.150119 6.319098 9.605343 1.081645 33 H 3.233340 2.147390 6.160930 12.276249 3.145220 34 H 3.206442 4.975142 1.942030 8.178844 4.334213 35 H 5.083966 6.146755 3.322943 10.951598 6.147655 36 H 6.854831 8.906500 3.349886 7.715607 8.155446 37 H 6.854191 9.074239 4.072069 5.636174 8.050562 38 H 8.051615 10.284219 5.836267 3.489733 9.077065 39 H 6.624278 8.656962 4.892290 3.495330 7.464798 40 H 5.116364 7.191862 2.522979 5.650662 6.193085 41 H 4.220701 4.536685 4.938846 10.734983 4.603713 42 H 7.176412 6.293423 8.290119 14.946722 7.191838 43 H 6.756034 6.158044 7.454993 14.721709 7.036123 44 H 3.256075 3.965139 4.097913 10.996637 4.117077 45 H 2.505632 4.183675 2.765102 9.240757 3.738086 46 H 5.633490 6.950977 2.992145 9.638410 6.657038 47 H 6.632154 7.925058 3.468093 10.535695 7.739736 48 H 6.093892 6.953587 4.181064 11.328315 6.997164 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380763 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893152 3.919598 2.562770 1.534369 0.000000 16 C 5.448397 2.969388 2.523620 1.504073 2.481474 17 C 7.207560 4.788067 4.820378 3.915443 4.674769 18 C 6.663407 4.388051 4.275891 3.671875 4.348125 19 C 10.363158 8.982020 8.942449 8.924288 9.262604 20 C 7.374419 5.370970 5.290826 4.935188 5.478715 21 C 8.360750 6.411558 6.534549 6.147680 6.770330 22 C 9.239580 7.494098 7.602975 7.346221 7.885109 23 C 9.244045 7.690553 7.641192 7.546570 7.933404 24 C 8.359558 6.847485 6.610502 6.601116 6.869914 25 C 7.383567 5.647264 5.354004 5.238791 5.560082 26 C 3.315882 2.517345 1.524932 2.537688 2.999554 27 C 3.720871 3.583575 2.533517 3.623670 3.667294 28 C 4.394311 4.725592 3.809221 4.771753 4.661048 29 C 4.718640 5.085632 4.353148 5.125935 5.099754 30 C 4.399876 4.398146 3.851318 4.424138 4.640652 31 C 3.705022 3.113843 2.564702 3.126795 3.619001 32 H 3.129434 4.454286 5.221560 6.625897 7.631911 33 H 1.081144 2.864367 3.580388 4.879151 5.915457 34 H 4.344693 2.648709 1.923963 2.492211 3.091442 35 H 4.927437 2.742118 2.169522 1.093772 2.155367 36 H 8.127204 5.746384 5.879663 4.951701 5.673919 37 H 8.601312 6.559629 6.823089 6.313078 7.049338 38 H 10.075625 8.354283 8.564275 8.277803 8.865036 39 H 8.610359 7.307275 6.953781 7.077693 7.211289 40 H 6.835662 5.160725 4.637843 4.613586 4.786196 41 H 3.990209 3.820514 2.723188 3.863753 3.820308 42 H 5.551929 6.133624 5.436981 6.177053 6.064176 43 H 5.056002 5.079275 4.700472 5.098558 5.353195 44 H 2.734005 1.091549 2.188624 2.822708 4.232417 45 H 3.304062 1.091520 2.178086 2.726730 4.173002 46 H 6.061646 4.221149 2.782395 2.168442 1.092262 47 H 6.849402 4.714381 3.515381 2.173113 1.093193 48 H 5.880343 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741725 6.612762 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723015 3.030478 2.503265 3.718676 1.402651 22 C 5.979326 4.407761 3.774787 2.452798 2.424645 23 C 6.328260 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943376 3.764118 2.453886 2.424551 25 C 4.160128 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248529 5.762350 10.310589 6.773347 27 C 4.875123 7.242420 6.562525 10.548827 7.383015 28 C 6.130001 8.534820 7.915336 11.885292 8.763143 29 C 6.579082 8.991346 8.559665 12.932989 9.558442 30 C 5.873205 8.218329 7.969410 12.749330 9.103672 31 C 4.531131 6.856138 6.616176 11.506431 7.774179 32 H 6.739186 7.892350 7.007122 8.846567 7.095090 33 H 5.737078 7.636498 7.222889 11.284331 8.080414 34 H 2.451354 4.203044 3.188335 7.116469 3.797049 35 H 2.118917 4.261198 4.332077 9.806401 5.702899 36 H 3.492957 1.080457 2.214749 6.607008 2.939208 37 H 4.829260 2.744015 2.729614 4.584263 2.162367 38 H 6.867879 5.072472 4.649563 2.673110 3.408425 39 H 6.186135 5.882499 4.633886 2.675498 3.408149 40 H 3.779936 4.032007 2.685358 4.595206 2.151085 41 H 4.892653 7.141394 6.285171 9.786032 6.919140 42 H 7.643617 10.058200 9.636311 13.951336 10.629036 43 H 6.517489 8.776760 8.669514 13.641694 9.878475 44 H 3.392999 5.151548 5.020615 9.902078 6.142463 45 H 2.547954 3.918398 3.536910 8.147949 4.488105 46 H 2.767531 4.802915 4.192392 8.574550 5.087296 47 H 2.691521 4.483806 4.393685 9.426455 5.577425 48 H 3.436165 5.707979 5.404846 10.243110 6.527685 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412436 1.386265 0.000000 26 C 8.044106 9.088134 9.048103 7.941199 6.728576 27 C 8.712931 9.623844 9.384611 8.164746 7.077432 28 C 10.096315 11.007791 10.744710 9.503104 8.439610 29 C 10.855143 11.866341 11.729829 10.542825 9.397973 30 C 10.334875 11.445728 11.471792 10.379181 9.145854 31 C 8.979936 10.114269 10.201096 9.160481 7.895939 32 H 7.857796 8.306987 8.049391 7.297222 6.790130 33 H 9.097092 10.058943 10.116436 9.211469 8.156599 34 H 5.123365 6.016244 5.864035 4.747875 3.558900 35 H 6.803955 8.074516 8.405414 7.547597 6.172033 36 H 2.933182 4.252977 5.274883 5.285308 4.288614 37 H 1.085256 2.133600 3.390318 3.873490 3.402685 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266568 9.062858 8.692442 7.421043 6.435011 42 H 11.932661 12.932964 12.767770 11.560247 10.437050 43 H 11.063168 12.226254 12.335516 11.288816 10.022819 44 H 7.105405 8.265390 8.581983 7.805181 6.567960 45 H 5.426041 6.531247 6.837126 6.119648 4.926648 46 H 6.445129 7.430915 7.308508 6.148868 4.919244 47 H 6.777130 7.930997 8.083304 7.115158 5.804345 48 H 7.833744 8.936002 8.936185 7.821966 6.540043 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.663001 5.659367 6.498448 7.268882 7.272480 33 H 3.142691 3.632278 4.046960 4.067648 3.625139 34 H 3.196989 3.610476 4.996081 5.879205 5.637321 35 H 2.762482 4.040984 4.999064 5.054664 4.101401 36 H 7.302295 8.318356 9.605453 10.031008 9.213109 37 H 8.343072 9.152893 10.523011 11.167898 10.523261 38 H 10.065586 10.646671 12.032768 12.861863 12.395202 39 H 8.167388 8.206727 9.491401 10.623727 10.601593 40 H 5.910695 6.143539 7.483035 8.490350 8.330069 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732729 3.979111 4.917222 4.973647 4.041804 45 H 3.462085 4.492251 5.717552 6.138232 5.431564 46 H 3.323462 3.655326 4.737606 5.442781 5.225395 47 H 4.009567 4.729382 5.642826 5.963886 5.409970 48 H 2.667216 3.192921 3.930890 4.239359 3.851907 31 32 33 34 35 31 C 0.000000 32 H 6.520215 0.000000 33 H 3.129227 4.160563 0.000000 34 H 4.437011 4.965018 4.924291 0.000000 35 H 2.829781 7.123274 4.806238 3.493009 0.000000 36 H 7.853225 8.691290 8.563134 5.244604 5.204531 37 H 9.145347 8.307525 9.275682 5.649977 6.815989 38 H 11.047899 9.056100 10.900402 7.038784 8.943680 39 H 9.459584 7.360528 9.483732 5.034921 8.086721 40 H 7.139285 6.438225 7.566426 2.776301 5.629814 41 H 3.369205 5.305092 4.174099 3.167980 4.521604 42 H 3.390748 8.057267 4.834869 6.932913 6.062101 43 H 2.135870 8.064466 4.148565 6.558733 4.572885 44 H 2.799361 5.152823 2.701396 3.637386 2.573025 45 H 4.103261 4.585093 3.798316 2.551292 3.016204 46 H 4.249007 7.400536 6.235302 2.668212 3.062461 47 H 4.431185 8.584753 6.843714 3.903116 2.516863 48 H 3.068427 7.892888 5.739103 3.761160 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315923 0.000000 38 H 4.714942 2.459012 0.000000 39 H 6.299206 4.958233 4.302894 0.000000 40 H 4.759182 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817443 10.107319 7.361358 5.456702 42 H 11.093873 12.251157 13.933746 11.599950 9.509200 43 H 9.722004 11.168153 13.144413 11.563623 9.248774 44 H 6.043283 7.113500 9.072600 8.321475 6.124836 45 H 4.824397 5.521431 7.348702 6.694352 4.615281 46 H 5.814190 6.882558 8.457425 6.374109 4.037238 47 H 5.374102 6.966536 8.862224 7.532057 5.144491 48 H 6.704056 8.114121 9.926240 8.087125 5.700920 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463433 5.973426 4.521656 0.000000 45 H 4.568176 7.197293 6.080680 1.773292 0.000000 46 H 3.496244 6.398235 6.060286 4.768125 4.402132 47 H 4.898808 6.878390 5.989539 4.921032 4.819250 48 H 3.556972 5.136667 4.548882 4.420031 4.733865 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301955 0.0722034 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2737277077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000011 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2818 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1363 729. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000106 -0.000000846 -0.000000669 2 9 0.000000019 -0.000000068 -0.000000112 3 9 0.000000839 0.000001233 0.000000489 4 8 0.000000247 0.000000349 0.000000063 5 7 -0.000000558 0.000000037 0.000000790 6 7 -0.000000572 0.000000328 0.000000570 7 7 -0.000000387 0.000000632 0.000001282 8 7 -0.000000083 -0.000000241 -0.000000503 9 7 -0.000000405 -0.000000282 -0.000000091 10 6 -0.000000754 0.000000582 0.000000810 11 6 -0.000000559 0.000000320 0.000000729 12 6 -0.000000202 0.000000014 0.000000209 13 6 0.000000070 0.000000049 0.000000053 14 6 0.000000212 -0.000000257 -0.000000289 15 6 0.000000639 -0.000000017 -0.000000479 16 6 0.000000184 -0.000000425 -0.000000376 17 6 -0.000000320 -0.000000837 -0.000000684 18 6 -0.000000078 -0.000000602 -0.000000413 19 6 -0.000000191 -0.000000405 -0.000000025 20 6 -0.000000153 -0.000000529 -0.000000335 21 6 -0.000000432 -0.000000782 -0.000000381 22 6 -0.000000424 -0.000000742 -0.000000331 23 6 -0.000000272 -0.000000412 -0.000000154 24 6 -0.000000017 -0.000000145 -0.000000130 25 6 0.000000073 -0.000000226 -0.000000264 26 6 0.000000328 0.000000369 0.000000105 27 6 0.000000469 0.000000695 0.000000318 28 6 0.000000643 0.000000933 0.000000343 29 6 0.000000613 0.000000796 0.000000282 30 6 0.000000347 0.000000491 0.000000211 31 6 0.000000225 0.000000313 0.000000027 32 1 -0.000000840 0.000000611 0.000001137 33 1 -0.000000529 0.000000461 0.000000622 34 1 0.000000110 0.000000118 0.000000046 35 1 0.000000158 -0.000000289 -0.000000407 36 1 -0.000000368 -0.000001160 -0.000000746 37 1 -0.000000587 -0.000001041 -0.000000507 38 1 -0.000000645 -0.000000941 -0.000000361 39 1 0.000000138 0.000000090 -0.000000020 40 1 0.000000202 -0.000000013 -0.000000167 41 1 0.000000518 0.000000775 0.000000333 42 1 0.000000725 0.000000997 0.000000353 43 1 0.000000338 0.000000391 0.000000091 44 1 -0.000000435 -0.000000153 0.000000183 45 1 -0.000000442 -0.000000190 0.000000131 46 1 0.000000731 0.000000131 -0.000000460 47 1 0.000000752 -0.000000234 -0.000000789 48 1 0.000000779 0.000000123 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000037 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 88 DE= -1.82D-11 DEPred=-5.29D-11 R= 3.44D-01 Trust test= 3.44D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00135 0.00235 0.00297 0.00356 0.00638 Eigenvalues --- 0.00808 0.00971 0.01398 0.01604 0.01660 Eigenvalues --- 0.01800 0.01886 0.02020 0.02065 0.02070 Eigenvalues --- 0.02129 0.02142 0.02165 0.02177 0.02188 Eigenvalues --- 0.02196 0.02204 0.02211 0.02226 0.02233 Eigenvalues --- 0.02250 0.02257 0.02269 0.02303 0.02363 Eigenvalues --- 0.02414 0.02474 0.02548 0.03124 0.04469 Eigenvalues --- 0.04696 0.04841 0.05134 0.05368 0.05550 Eigenvalues --- 0.05609 0.05969 0.06481 0.06633 0.07351 Eigenvalues --- 0.07452 0.08291 0.08729 0.09670 0.12571 Eigenvalues --- 0.14785 0.15392 0.15895 0.15923 0.15969 Eigenvalues --- 0.15994 0.16001 0.16005 0.16008 0.16017 Eigenvalues --- 0.16089 0.16131 0.16261 0.16767 0.18586 Eigenvalues --- 0.19135 0.19937 0.21119 0.21846 0.22064 Eigenvalues --- 0.22146 0.22815 0.23036 0.23497 0.23714 Eigenvalues --- 0.23948 0.24631 0.24804 0.24889 0.24988 Eigenvalues --- 0.25075 0.25148 0.25379 0.25929 0.26934 Eigenvalues --- 0.27817 0.29247 0.29801 0.30832 0.31196 Eigenvalues --- 0.32301 0.33170 0.34179 0.34444 0.34545 Eigenvalues --- 0.34640 0.34727 0.34837 0.35024 0.35344 Eigenvalues --- 0.35420 0.35469 0.35471 0.35500 0.35538 Eigenvalues --- 0.35699 0.35909 0.36116 0.36276 0.36861 Eigenvalues --- 0.38607 0.39418 0.41399 0.42106 0.42510 Eigenvalues --- 0.43014 0.44500 0.45411 0.46205 0.46487 Eigenvalues --- 0.46778 0.46905 0.46963 0.47697 0.47989 Eigenvalues --- 0.48051 0.49256 0.50450 0.51101 0.52037 Eigenvalues --- 0.53187 0.53568 0.54411 0.55960 0.59189 Eigenvalues --- 0.63738 0.69015 1.26304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.23129767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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0.00000 -0.00000 0.00031 D116 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 0.00000 -0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 0.00000 -0.00000 0.00000 0.00000 -0.00357 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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=-2.927370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962258 7.976448 6.689522 2 9 0 -2.018755 10.803924 2.789792 3 9 0 2.369890 9.382480 -0.061243 4 8 0 1.086273 8.435722 4.455817 5 7 0 1.114161 11.200273 5.100157 6 7 0 2.096289 10.928751 5.985917 7 7 0 2.723697 12.599122 4.592849 8 7 0 -0.483930 7.381204 6.490539 9 7 0 3.759257 4.203561 11.984447 10 6 0 3.034995 11.792259 5.640013 11 6 0 1.507096 12.193448 4.279033 12 6 0 -0.113060 10.439067 5.103833 13 6 0 -0.055380 9.197374 4.170505 14 6 0 -1.348506 8.336359 4.371880 15 6 0 -1.354759 7.108756 3.451424 16 6 0 -1.468043 7.891200 5.803585 17 6 0 -2.180928 7.281024 8.049383 18 6 0 -0.860358 7.035508 7.770728 19 6 0 2.978640 4.687962 11.271729 20 6 0 0.126795 6.442310 8.683741 21 6 0 -0.106252 6.378165 10.065408 22 6 0 0.822675 5.802335 10.916471 23 6 0 2.016654 5.281955 10.396582 24 6 0 2.264938 5.349435 9.019033 25 6 0 1.326730 5.924634 8.176037 26 6 0 0.058433 9.651185 2.719120 27 6 0 1.176149 9.303335 1.958986 28 6 0 1.283454 9.733283 0.644815 29 6 0 0.309811 10.510778 0.036319 30 6 0 -0.809803 10.865624 0.782225 31 6 0 -0.914504 10.434893 2.094897 32 1 0 3.977123 11.845135 6.168742 33 1 0 0.882188 12.584826 3.488346 34 1 0 0.932555 8.015379 5.323114 35 1 0 -2.212065 8.964415 4.134918 36 1 0 -2.731008 7.073104 8.955788 37 1 0 -1.014170 6.798670 10.485695 38 1 0 0.635766 5.759851 11.984129 39 1 0 3.189474 4.948635 8.617320 40 1 0 1.514710 5.971234 7.109273 41 1 0 1.956929 8.699796 2.404499 42 1 0 0.428935 10.828490 -0.993376 43 1 0 -1.603649 11.471439 0.359215 44 1 0 -0.937714 11.093539 4.815577 45 1 0 -0.268807 10.114821 6.134378 46 1 0 -0.466711 6.498855 3.631503 47 1 0 -2.242597 6.497903 3.634927 48 1 0 -1.359720 7.414546 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908433 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646610 4.245612 4.790392 0.000000 5 N 5.434733 3.912805 5.614381 2.838784 0.000000 6 N 5.899157 5.211947 6.247715 3.094597 1.350137 7 N 7.622024 5.381878 5.668556 4.475917 2.191973 8 N 2.556564 5.269367 7.421269 2.778064 4.367189 9 N 9.351453 12.707947 13.185226 9.040813 10.165824 10 C 7.185328 5.885657 6.225248 4.057854 2.081224 11 C 6.600657 4.071885 5.242514 3.785347 1.347234 12 C 4.086176 3.019864 5.827472 2.423163 1.444133 13 C 4.035598 2.888289 4.880972 1.401745 2.498736 14 C 2.846963 3.006844 5.879916 2.438251 3.846702 15 C 3.717825 3.812206 5.601934 2.954367 5.055136 16 C 1.739205 4.227315 7.165881 2.938965 4.255884 17 C 1.715608 6.332489 9.534586 4.992159 5.908981 18 C 2.544082 6.352366 8.791049 4.091284 5.326907 19 C 8.191766 11.589746 12.281911 8.005212 9.163775 20 C 3.984060 7.639744 9.494778 4.771753 6.037812 21 C 4.701902 8.728093 10.849251 6.092879 7.028218 22 C 6.076149 9.956532 11.649958 6.981709 7.940542 23 C 6.766989 10.229365 11.238557 6.790032 7.993315 24 C 6.296935 9.322281 9.936190 5.633592 7.135417 25 C 4.981474 8.000711 8.994313 4.494821 6.110531 26 C 5.262454 2.376660 3.625666 2.355827 3.030441 27 C 6.423785 3.626213 2.347894 2.644805 3.670037 28 C 7.592828 4.080660 1.342357 4.030667 4.693697 29 C 7.835457 3.617979 2.350851 4.943755 5.173475 30 C 6.919290 2.344291 3.608545 4.795290 4.739005 31 C 5.598914 1.355888 4.067402 3.684255 3.705789 32 H 7.961970 6.960746 6.889164 4.786985 3.123183 33 H 6.801797 3.474919 5.006781 4.265292 2.137459 34 H 4.127730 4.785806 5.738136 0.975973 3.197849 35 H 2.839872 2.287035 6.227107 3.355820 4.122442 36 H 2.450605 7.241949 10.614105 6.056245 6.832623 37 H 4.426413 8.733738 11.373910 6.591755 7.273783 38 H 6.774359 10.817808 12.697307 8.002419 8.787270 39 H 7.122350 9.765764 9.779987 5.822485 7.467284 40 H 4.923446 7.382289 7.986503 3.646655 5.616034 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869118 4.506013 2.593669 5.987581 6.143199 43 H 7.357552 2.554524 4.508830 5.764843 5.471431 44 H 4.162537 2.314375 6.136069 3.360052 2.074264 45 H 3.483606 3.837114 6.773829 2.733713 2.039710 46 H 4.214560 4.653056 5.477041 2.615857 5.172952 47 H 3.469086 4.393878 6.577043 3.938322 5.960453 48 H 4.611245 3.474523 4.883864 3.352961 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415570 6.412236 0.000000 9 N 9.163842 11.233590 7.634467 0.000000 10 C 1.321539 1.358118 5.706456 9.917901 0.000000 11 C 2.204554 1.320292 5.657971 11.326250 2.085112 12 C 2.428804 3.601962 3.378021 10.060777 3.468266 13 C 3.305006 4.412883 2.977362 10.027328 4.294566 14 C 4.603501 5.899391 2.479623 10.055867 5.724202 15 C 5.738096 6.934030 3.173136 10.363678 6.781966 16 C 4.686622 6.418808 1.304024 8.895302 5.960065 17 C 5.988188 8.017802 2.306477 7.761528 7.304941 18 C 5.204291 7.341537 1.378436 6.864125 6.506950 19 C 8.225922 10.356586 6.488661 1.162745 9.065894 20 C 5.593327 7.834898 2.462649 5.394576 6.807633 21 C 6.496250 8.755445 3.732080 4.832575 7.665766 22 C 7.225828 9.476201 4.877389 3.510010 8.283391 23 C 7.165654 9.366117 5.090868 2.592473 8.126870 24 C 6.352716 8.506440 4.251781 3.512791 7.315787 25 C 5.516342 7.703216 2.870712 4.835625 6.616540 26 C 4.056722 4.393726 4.435152 11.367454 4.687828 27 C 4.439010 4.493813 5.194749 11.540798 4.816639 28 C 5.533282 5.086679 6.544342 12.856698 5.679725 29 C 6.226068 5.563272 7.216732 13.944083 6.361620 30 C 5.960517 5.478275 6.695687 13.811198 6.264122 31 C 4.944573 4.915298 5.369551 12.588755 5.478031 32 H 2.100172 2.150119 6.319116 9.605392 1.081645 33 H 3.233340 2.147391 6.160935 12.276272 3.145220 34 H 3.206450 4.975156 1.942031 8.178848 4.334225 35 H 5.083968 6.146751 3.322944 10.951599 6.147654 36 H 6.854848 8.906510 3.349887 7.715608 8.155463 37 H 6.854234 9.074278 4.072072 5.636174 8.050609 38 H 8.051658 10.284264 5.836269 3.489733 9.077117 39 H 6.624282 8.656977 4.892289 3.495330 7.464812 40 H 5.116360 7.191866 2.522976 5.650662 6.193087 41 H 4.220689 4.536689 4.938846 10.734986 4.603705 42 H 7.176395 6.293407 8.290119 14.946726 7.191817 43 H 6.756022 6.158023 7.454993 14.721713 7.036105 44 H 3.256076 3.965138 4.097908 10.996638 4.117077 45 H 2.505634 4.183675 2.765103 9.240758 3.738088 46 H 5.633490 6.950981 2.992143 9.638406 6.657040 47 H 6.632156 7.925059 3.468090 10.535690 7.739738 48 H 6.093889 6.953585 4.181063 11.328312 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380765 1.554423 0.000000 14 C 4.800022 2.546264 1.566548 0.000000 15 C 5.893152 3.919598 2.562770 1.534369 0.000000 16 C 5.448399 2.969387 2.523620 1.504073 2.481474 17 C 7.207563 4.788067 4.820378 3.915442 4.674769 18 C 6.663416 4.388051 4.275892 3.671875 4.348124 19 C 10.363183 8.982025 8.942452 8.924288 9.262600 20 C 7.374433 5.370972 5.290828 4.935188 5.478713 21 C 8.360774 6.411568 6.534555 6.147681 6.770327 22 C 9.239607 7.494108 7.602981 7.346222 7.885106 23 C 9.244067 7.690558 7.641194 7.546570 7.933401 24 C 8.359571 6.847483 6.610501 6.601115 6.869912 25 C 7.383576 5.647259 5.354002 5.238790 5.560081 26 C 3.315879 2.517345 1.524932 2.537688 2.999555 27 C 3.720873 3.583575 2.533517 3.623670 3.667294 28 C 4.394311 4.725593 3.809221 4.771753 4.661048 29 C 4.718633 5.085633 4.353148 5.125935 5.099754 30 C 4.399864 4.398147 3.851319 4.424139 4.640652 31 C 3.705011 3.113844 2.564702 3.126796 3.619002 32 H 3.129434 4.454285 5.221558 6.625900 7.631912 33 H 1.081144 2.864367 3.580392 4.879149 5.915457 34 H 4.344705 2.648709 1.923963 2.492211 3.091439 35 H 4.927432 2.742119 2.169522 1.093772 2.155367 36 H 8.127206 5.746383 5.879663 4.951701 5.673919 37 H 8.601341 6.559644 6.823099 6.313082 7.049335 38 H 10.075658 8.354297 8.564284 8.277805 8.865032 39 H 8.610368 7.307268 6.953777 7.077690 7.211287 40 H 6.835661 5.160714 4.637836 4.613583 4.786196 41 H 3.990217 3.820514 2.723187 3.863752 3.820306 42 H 5.551922 6.133626 5.436981 6.177053 6.064176 43 H 5.055987 5.079276 4.700473 5.098559 5.353196 44 H 2.734003 1.091549 2.188624 2.822704 4.232415 45 H 3.304062 1.091520 2.178086 2.726734 4.173004 46 H 6.061650 4.221149 2.782394 2.168442 1.092262 47 H 6.849401 4.714381 3.515381 2.173113 1.093193 48 H 5.880342 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723017 3.030477 2.503265 3.718676 1.402651 22 C 5.979327 4.407760 3.774787 2.452798 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453886 2.424552 25 C 4.160128 3.762911 2.486297 3.720413 1.401997 26 C 3.865437 6.248529 5.762351 10.310592 6.773349 27 C 4.875122 7.242420 6.562525 10.548830 7.383016 28 C 6.130001 8.534820 7.915336 11.885294 8.763144 29 C 6.579082 8.991346 8.559666 12.932992 9.558443 30 C 5.873205 8.218329 7.969411 12.749333 9.103674 31 C 4.531131 6.856138 6.616177 11.506434 7.774181 32 H 6.739197 7.892371 7.007146 8.846614 7.095123 33 H 5.737076 7.636495 7.222893 11.284353 8.080423 34 H 2.451355 4.203046 3.188337 7.116473 3.797052 35 H 2.118917 4.261198 4.332078 9.806402 5.702899 36 H 3.492957 1.080457 2.214749 6.607009 2.939209 37 H 4.829262 2.744013 2.729615 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882501 4.633886 2.675498 3.408149 40 H 3.779934 4.032009 2.685359 4.595206 2.151086 41 H 4.892652 7.141393 6.285171 9.786035 6.919141 42 H 7.643616 10.058200 9.636311 13.951339 10.629038 43 H 6.517489 8.776760 8.669515 13.641697 9.878477 44 H 3.392991 5.151539 5.020609 9.902078 6.142459 45 H 2.547957 3.918400 3.536911 8.147950 4.488105 46 H 2.767531 4.802915 4.192390 8.574546 5.087293 47 H 2.691521 4.483805 4.393683 9.426450 5.577422 48 H 3.436165 5.707979 5.404845 10.243107 6.527683 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044112 9.088140 9.048106 7.941198 6.728574 27 C 8.712936 9.623850 9.384613 8.164744 7.077430 28 C 10.096320 11.007797 10.744713 9.503102 8.439608 29 C 10.855148 11.866347 11.729832 10.542824 9.397971 30 C 10.334881 11.445734 11.471794 10.379180 9.145852 31 C 8.979942 10.114275 10.201099 9.160480 7.895937 32 H 7.857845 8.307040 8.049435 7.297250 6.790151 33 H 9.097109 10.058964 10.116454 9.211480 8.156605 34 H 5.123372 6.016251 5.864038 4.747875 3.558898 35 H 6.803958 8.074519 8.405415 7.547596 6.172031 36 H 2.933180 4.252975 5.274884 5.285311 4.288617 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266572 9.062863 8.692444 7.421041 6.435008 42 H 11.932666 12.932970 12.767773 11.560245 10.437047 43 H 11.063174 12.226261 12.335519 11.288815 10.022818 44 H 7.105407 8.265393 8.581982 7.805175 6.567951 45 H 5.426050 6.531254 6.837127 6.119640 4.926639 46 H 6.445125 7.430910 7.308504 6.148866 4.919243 47 H 6.777123 7.930990 8.083299 7.115156 5.804345 48 H 7.833741 8.935999 8.936182 7.821964 6.540041 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662989 5.659351 6.498426 7.268858 7.272460 33 H 3.142695 3.632291 4.046972 4.067651 3.625132 34 H 3.196989 3.610475 4.996079 5.879204 5.637321 35 H 2.762481 4.040983 4.999063 5.054663 4.101401 36 H 7.302295 8.318356 9.605453 10.031008 9.213109 37 H 8.343081 9.152901 10.523020 11.167907 10.523270 38 H 10.065594 10.646679 12.032776 12.861871 12.395210 39 H 8.167384 8.206723 9.491396 10.623722 10.601589 40 H 5.910688 6.143531 7.483028 8.490344 8.330063 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917229 4.973655 4.041811 45 H 3.462085 4.492250 5.717551 6.138234 5.431568 46 H 3.323462 3.655326 4.737606 5.442781 5.225396 47 H 4.009567 4.729381 5.642826 5.963886 5.409971 48 H 2.667217 3.192920 3.930890 4.239359 3.851909 31 32 33 34 35 31 C 0.000000 32 H 6.520200 0.000000 33 H 3.129219 4.160563 0.000000 34 H 4.437010 4.965029 4.924302 0.000000 35 H 2.829781 7.123275 4.806229 3.493009 0.000000 36 H 7.853225 8.691314 8.563129 5.244606 5.204531 37 H 9.145356 8.307581 9.275703 5.649987 6.815993 38 H 11.047907 9.056162 10.900427 7.038792 8.943683 39 H 9.459581 7.360546 9.483741 5.034917 8.086720 40 H 7.139279 6.438229 7.566426 2.776292 5.629811 41 H 3.369205 5.305080 4.174117 3.167978 4.521602 42 H 3.390748 8.057241 4.834872 6.932912 6.062100 43 H 2.135870 8.064445 4.148552 6.558733 4.572885 44 H 2.799367 5.152823 2.701393 3.637385 2.573021 45 H 4.103264 4.585094 3.798315 2.551289 3.016211 46 H 4.249008 7.400537 6.235307 2.668209 3.062461 47 H 4.431186 8.584756 6.843712 3.903114 2.516863 48 H 3.068428 7.892884 5.739103 3.761157 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315916 0.000000 38 H 4.714939 2.459011 0.000000 39 H 6.299210 4.958233 4.302894 0.000000 40 H 4.759187 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817451 10.107327 7.361353 5.456694 42 H 11.093873 12.251166 13.933754 11.599945 9.509193 43 H 9.722004 11.168163 13.144422 11.563620 9.248768 44 H 6.043273 7.113507 9.072607 8.321465 6.124822 45 H 4.824400 5.521448 7.348714 6.694340 4.615265 46 H 5.814190 6.882553 8.457419 6.374107 4.037239 47 H 5.374101 6.966528 8.862216 7.532056 5.144494 48 H 6.704056 8.114119 9.926237 8.087123 5.700920 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973434 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496243 6.398236 6.060288 4.768123 4.402131 47 H 4.898806 6.878390 5.989541 4.921029 4.819253 48 H 3.556970 5.136668 4.548884 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2734179009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000014 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3104 752. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000829 -0.000000762 2 9 0.000000057 -0.000000071 -0.000000054 3 9 0.000000835 0.000001248 0.000000495 4 8 0.000000240 0.000000293 0.000000124 5 7 -0.000000524 0.000000243 0.000000450 6 7 -0.000000410 0.000000322 0.000000820 7 7 -0.000000779 0.000000488 0.000001033 8 7 -0.000000076 -0.000000284 -0.000000372 9 7 -0.000000342 -0.000000303 -0.000000051 10 6 -0.000000619 0.000000477 0.000001031 11 6 -0.000000523 0.000000590 0.000000702 12 6 -0.000000384 -0.000000203 0.000000110 13 6 0.000000061 0.000000195 0.000000007 14 6 0.000000220 -0.000000152 -0.000000298 15 6 0.000000651 -0.000000048 -0.000000510 16 6 0.000000107 -0.000000419 -0.000000416 17 6 -0.000000223 -0.000000878 -0.000000655 18 6 -0.000000016 -0.000000645 -0.000000390 19 6 -0.000000199 -0.000000420 0.000000001 20 6 -0.000000145 -0.000000546 -0.000000381 21 6 -0.000000416 -0.000000771 -0.000000460 22 6 -0.000000425 -0.000000738 -0.000000316 23 6 -0.000000319 -0.000000373 -0.000000250 24 6 -0.000000074 -0.000000144 -0.000000183 25 6 0.000000001 -0.000000222 -0.000000173 26 6 0.000000261 0.000000342 0.000000106 27 6 0.000000490 0.000000702 0.000000262 28 6 0.000000614 0.000000917 0.000000393 29 6 0.000000615 0.000000813 0.000000270 30 6 0.000000383 0.000000481 0.000000139 31 6 0.000000208 0.000000268 0.000000090 32 1 -0.000000761 0.000000618 0.000001185 33 1 -0.000000434 0.000000388 0.000000768 34 1 0.000000133 0.000000120 0.000000103 35 1 0.000000161 -0.000000301 -0.000000401 36 1 -0.000000348 -0.000001150 -0.000000738 37 1 -0.000000584 -0.000000999 -0.000000499 38 1 -0.000000623 -0.000000922 -0.000000347 39 1 0.000000134 0.000000078 -0.000000005 40 1 0.000000194 -0.000000017 -0.000000170 41 1 0.000000514 0.000000805 0.000000313 42 1 0.000000715 0.000000998 0.000000371 43 1 0.000000339 0.000000390 0.000000096 44 1 -0.000000396 -0.000000129 0.000000123 45 1 -0.000000430 -0.000000230 0.000000149 46 1 0.000000725 0.000000126 -0.000000465 47 1 0.000000733 -0.000000240 -0.000000781 48 1 0.000000781 0.000000131 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001248 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000035 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 89 DE= -1.91D-11 DEPred=-2.93D-12 R= 6.52D+00 Trust test= 6.52D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00173 0.00244 0.00292 0.00351 0.00596 Eigenvalues --- 0.00800 0.00971 0.01412 0.01584 0.01637 Eigenvalues --- 0.01800 0.01887 0.02018 0.02066 0.02071 Eigenvalues --- 0.02129 0.02142 0.02167 0.02177 0.02188 Eigenvalues --- 0.02195 0.02204 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02267 0.02305 0.02370 Eigenvalues --- 0.02425 0.02473 0.02551 0.03115 0.04441 Eigenvalues --- 0.04688 0.04819 0.05129 0.05373 0.05556 Eigenvalues --- 0.05606 0.05972 0.06460 0.06598 0.07255 Eigenvalues --- 0.07388 0.08293 0.08752 0.09660 0.12570 Eigenvalues --- 0.14882 0.15430 0.15856 0.15923 0.15973 Eigenvalues --- 0.15992 0.16000 0.16005 0.16008 0.16017 Eigenvalues --- 0.16093 0.16134 0.16238 0.16777 0.18603 Eigenvalues --- 0.19156 0.19741 0.21119 0.21867 0.22130 Eigenvalues --- 0.22202 0.22928 0.23124 0.23477 0.23719 Eigenvalues --- 0.23898 0.24528 0.24705 0.24878 0.24929 Eigenvalues --- 0.25063 0.25151 0.25287 0.25912 0.26790 Eigenvalues --- 0.27880 0.29311 0.29626 0.30759 0.31215 Eigenvalues --- 0.32211 0.33193 0.34218 0.34457 0.34549 Eigenvalues --- 0.34642 0.34733 0.34833 0.35052 0.35346 Eigenvalues --- 0.35420 0.35467 0.35472 0.35500 0.35530 Eigenvalues --- 0.35696 0.35911 0.36111 0.36301 0.36811 Eigenvalues --- 0.38505 0.39510 0.41381 0.42147 0.42502 Eigenvalues --- 0.42922 0.44456 0.45402 0.46091 0.46432 Eigenvalues --- 0.46655 0.46907 0.47249 0.47716 0.47978 Eigenvalues --- 0.48044 0.49243 0.50407 0.50722 0.51329 Eigenvalues --- 0.53152 0.53561 0.54350 0.55971 0.59193 Eigenvalues --- 0.63624 0.68504 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.75692243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72871495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 -0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10655 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 -0.00000 0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 -0.00000 0.00000 -0.00000 -0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 -0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 -0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 -0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 -0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09317 A50 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 -0.00000 0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A57 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A59 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A65 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A68 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A70 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A71 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A72 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A73 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07603 A74 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A75 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 A76 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A79 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A80 2.08048 0.00000 0.00000 -0.00000 -0.00000 2.08047 A81 2.08406 -0.00000 0.00000 -0.00000 -0.00000 2.08406 A82 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A83 2.14752 -0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14355 0.00000 0.00000 0.00000 0.00000 3.14355 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D2 3.11722 0.00000 0.00000 0.00001 0.00001 3.11722 D3 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D4 -3.10998 -0.00000 0.00000 0.00000 0.00000 -3.10997 D5 1.23881 -0.00000 0.00000 0.00000 0.00000 1.23881 D6 -0.86813 0.00000 0.00000 0.00000 0.00000 -0.86812 D7 -2.96494 -0.00000 0.00000 0.00000 0.00000 -2.96493 D8 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D9 3.11199 -0.00000 0.00000 0.00000 0.00000 3.11199 D10 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D11 -3.13732 0.00000 0.00000 0.00000 0.00000 -3.13732 D12 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D13 0.04041 -0.00000 0.00000 -0.00000 -0.00000 0.04041 D14 -1.58115 -0.00000 0.00000 0.00001 0.00001 -1.58115 D15 2.55532 -0.00000 0.00000 0.00001 0.00001 2.55533 D16 0.51489 0.00000 0.00000 0.00001 0.00001 0.51489 D17 1.52085 0.00000 0.00000 0.00001 0.00001 1.52086 D18 -0.62586 0.00000 0.00000 0.00001 0.00001 -0.62585 D19 -2.66630 0.00000 0.00000 0.00001 0.00001 -2.66629 D20 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00052 D21 3.13352 0.00000 0.00000 0.00000 0.00000 3.13352 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D25 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D26 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D27 -3.12409 -0.00000 0.00000 -0.00001 -0.00001 -3.12410 D28 0.01320 -0.00000 0.00000 0.00000 0.00000 0.01320 D29 3.13934 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01765 D49 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D50 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 D51 -1.05963 0.00000 0.00000 0.00000 0.00000 -1.05963 D52 -2.11445 -0.00000 0.00000 0.00000 0.00000 -2.11445 D53 1.04353 -0.00000 0.00000 0.00000 0.00000 1.04353 D54 1.00394 -0.00000 0.00000 0.00000 0.00000 1.00394 D55 3.10009 0.00000 0.00000 0.00000 0.00000 3.10010 D56 -1.09069 0.00000 0.00000 0.00000 0.00000 -1.09069 D57 -1.13614 0.00000 0.00000 0.00000 0.00000 -1.13614 D58 0.96001 0.00000 0.00000 0.00000 0.00000 0.96001 D59 3.05241 0.00000 0.00000 0.00000 0.00000 3.05241 D60 3.08242 -0.00000 0.00000 0.00000 0.00000 3.08242 D61 -1.10462 -0.00000 0.00000 0.00000 0.00000 -1.10462 D62 0.98778 -0.00000 0.00000 0.00000 0.00000 0.98779 D63 2.35785 -0.00000 0.00000 -0.00002 -0.00002 2.35783 D64 -0.81092 -0.00000 0.00000 -0.00002 -0.00002 -0.81094 D65 -1.77550 -0.00000 0.00000 -0.00002 -0.00002 -1.77552 D66 1.33892 -0.00000 0.00000 -0.00002 -0.00002 1.33890 D67 0.29752 -0.00000 0.00000 -0.00002 -0.00002 0.29750 D68 -2.87125 -0.00000 0.00000 -0.00002 -0.00002 -2.87126 D69 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13768 D71 3.10172 0.00000 0.00000 -0.00000 -0.00000 3.10171 D72 -0.02321 -0.00000 0.00000 -0.00000 -0.00000 -0.02321 D73 2.86648 -0.00000 0.00000 -0.00004 -0.00004 2.86644 D74 -0.27761 -0.00000 0.00000 -0.00004 -0.00004 -0.27766 D75 -0.29263 -0.00000 0.00000 -0.00005 -0.00005 -0.29268 D76 2.84646 -0.00000 0.00000 -0.00005 -0.00005 2.84641 D77 3.12756 -0.00000 0.00000 -0.00000 -0.00000 3.12756 D78 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D79 -0.01156 0.00000 0.00000 -0.00000 -0.00000 -0.01156 D80 3.10973 -0.00000 0.00000 -0.00000 -0.00000 3.10972 D81 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D82 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D83 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 D84 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D85 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D90 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13962 0.00000 0.00000 -0.00000 -0.00000 3.13962 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00511 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D96 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D99 3.13837 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D100 0.00437 0.00000 0.00000 -0.00000 -0.00000 0.00437 D101 -3.12671 0.00000 0.00000 -0.00000 -0.00000 -3.12671 D102 0.01139 0.00000 0.00000 -0.00000 -0.00000 0.01139 D103 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D105 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D106 3.12641 -0.00000 0.00000 0.00000 0.00000 3.12641 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00357 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.051691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962248 7.976462 6.689524 2 9 0 -2.018759 10.803911 2.789788 3 9 0 2.369903 9.382497 -0.061237 4 8 0 1.086281 8.435731 4.455821 5 7 0 1.114145 11.200285 5.100159 6 7 0 2.096279 10.928767 5.985915 7 7 0 2.723666 12.599153 4.592856 8 7 0 -0.483926 7.381194 6.490534 9 7 0 3.759243 4.203526 11.984443 10 6 0 3.034975 11.792287 5.640014 11 6 0 1.507068 12.193469 4.279041 12 6 0 -0.113069 10.439067 5.103833 13 6 0 -0.055376 9.197375 4.170505 14 6 0 -1.348497 8.336351 4.371876 15 6 0 -1.354736 7.108745 3.451424 16 6 0 -1.468036 7.891195 5.803582 17 6 0 -2.180919 7.281040 8.049387 18 6 0 -0.860353 7.035510 7.770727 19 6 0 2.978629 4.687935 11.271726 20 6 0 0.126798 6.442306 8.683739 21 6 0 -0.106222 6.378219 10.065414 22 6 0 0.822700 5.802382 10.916477 23 6 0 2.016647 5.281936 10.396579 24 6 0 2.264904 5.349360 9.019023 25 6 0 1.326702 5.924567 8.176027 26 6 0 0.058438 9.651187 2.719120 27 6 0 1.176158 9.303344 1.958989 28 6 0 1.283462 9.733292 0.644818 29 6 0 0.309815 10.510780 0.036319 30 6 0 -0.809803 10.865618 0.782223 31 6 0 -0.914503 10.434888 2.094896 32 1 0 3.977104 11.845170 6.168741 33 1 0 0.882154 12.584846 3.488358 34 1 0 0.932562 8.015383 5.323116 35 1 0 -2.212060 8.964399 4.134908 36 1 0 -2.730996 7.073127 8.955795 37 1 0 -1.014114 6.798778 10.485704 38 1 0 0.635814 5.759943 11.984140 39 1 0 3.189417 4.948509 8.617304 40 1 0 1.514660 5.971124 7.109258 41 1 0 1.956941 8.699811 2.404504 42 1 0 0.428939 10.828492 -0.993375 43 1 0 -1.603653 11.471428 0.359212 44 1 0 -0.937728 11.093532 4.815576 45 1 0 -0.268814 10.114820 6.134378 46 1 0 -0.466686 6.498850 3.631511 47 1 0 -2.242571 6.497887 3.634922 48 1 0 -1.359692 7.414532 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908420 0.000000 3 F 8.716739 5.423017 0.000000 4 O 4.646606 4.245612 4.790393 0.000000 5 N 5.434712 3.912801 5.614382 2.838786 0.000000 6 N 5.899141 5.211943 6.247709 3.094595 1.350138 7 N 7.622002 5.381871 5.668562 4.475924 2.191973 8 N 2.556565 5.269367 7.421271 2.778067 4.367199 9 N 9.351452 12.707953 13.185235 9.040820 10.165851 10 C 7.185310 5.885652 6.225245 4.057856 2.081225 11 C 6.600633 4.071879 5.242524 3.785355 1.347234 12 C 4.086155 3.019863 5.827473 2.423163 1.444133 13 C 4.035590 2.888289 4.880973 1.401745 2.498737 14 C 2.846964 3.006843 5.879916 2.438251 3.846703 15 C 3.717838 3.812210 5.601934 2.954365 5.055136 16 C 1.739205 4.227312 7.165881 2.938965 4.255883 17 C 1.715609 6.332479 9.534585 4.992156 5.908965 18 C 2.544082 6.352362 8.791049 4.091283 5.326905 19 C 8.191764 11.589751 12.281918 8.005218 9.163800 20 C 3.984060 7.639743 9.494780 4.771755 6.037819 21 C 4.701903 8.728074 10.849237 6.092860 7.028184 22 C 6.076149 9.956518 11.649947 6.981696 7.940519 23 C 6.766988 10.229368 11.238563 6.790037 7.993336 24 C 6.296932 9.322299 9.936213 5.633617 7.135479 25 C 4.981471 8.000730 8.994335 4.494850 6.110592 26 C 5.262447 2.376660 3.625666 2.355828 3.030440 27 C 6.423782 3.626213 2.347894 2.644806 3.670038 28 C 7.592824 4.080660 1.342358 4.030668 4.693698 29 C 7.835452 3.617979 2.350851 4.943756 5.173474 30 C 6.919281 2.344291 3.608545 4.795290 4.739003 31 C 5.598904 1.355888 4.067402 3.684256 3.705787 32 H 7.961955 6.960741 6.889157 4.786985 3.123184 33 H 6.801772 3.474914 5.006801 4.265303 2.137459 34 H 4.127727 4.785806 5.738136 0.975973 3.197856 35 H 2.839870 2.287033 6.227104 3.355820 4.122443 36 H 2.450607 7.241939 10.614105 6.056241 6.832603 37 H 4.426415 8.733701 11.373880 6.591719 7.273709 38 H 6.774360 10.817785 12.697286 8.002396 8.787224 39 H 7.122346 9.765796 9.780027 5.822528 7.467380 40 H 4.923440 7.382323 7.986545 3.646713 5.616138 41 H 6.563769 4.514629 2.591616 2.244034 3.772165 42 H 8.869113 4.506013 2.593669 5.987582 6.143199 43 H 7.357542 2.554524 4.508830 5.764843 5.471428 44 H 4.162510 2.314373 6.136071 3.360052 2.074263 45 H 3.483583 3.837113 6.773830 2.733711 2.039711 46 H 4.214572 4.653061 5.477047 2.615855 5.172953 47 H 3.469108 4.393881 6.577042 3.938321 5.960454 48 H 4.611258 3.474530 4.883860 3.352956 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415583 6.412248 0.000000 9 N 9.163877 11.233634 7.634467 0.000000 10 C 1.321539 1.358118 5.706469 9.917945 0.000000 11 C 2.204555 1.320292 5.657981 11.326284 2.085113 12 C 2.428804 3.601962 3.378027 10.060793 3.468266 13 C 3.305004 4.412885 2.977365 10.027335 4.294566 14 C 4.603502 5.899392 2.479621 10.055865 5.724203 15 C 5.738094 6.934033 3.173127 10.363662 6.781966 16 C 4.686623 6.418808 1.304024 8.895302 5.960066 17 C 5.988175 8.017785 2.306477 7.761525 7.304928 18 C 5.204293 7.341537 1.378436 6.864124 6.506953 19 C 8.225954 10.356625 6.488661 1.162745 9.065935 20 C 5.593339 7.834910 2.462649 5.394575 6.807647 21 C 6.496215 8.755408 3.732075 4.832575 7.665730 22 C 7.225806 9.476178 4.877385 3.510010 8.283368 23 C 7.165682 9.366148 5.090867 2.592474 8.126904 24 C 6.352792 8.506522 4.251784 3.512791 7.315875 25 C 5.516417 7.703293 2.870717 4.835625 6.616623 26 C 4.056718 4.393726 4.435154 11.367461 4.687825 27 C 4.439004 4.493817 5.194751 11.540805 4.816636 28 C 5.533276 5.086683 6.544343 12.856706 5.679721 29 C 6.226063 5.563272 7.216732 13.944091 6.361615 30 C 5.960513 5.478272 6.695687 13.811205 6.264117 31 C 4.944569 4.915295 5.369552 12.588762 5.478027 32 H 2.100172 2.150119 6.319131 9.605445 1.081645 33 H 3.233340 2.147390 6.160944 12.276303 3.145220 34 H 3.206454 4.975166 1.942035 8.178854 4.334232 35 H 5.083970 6.146751 3.322944 10.951601 6.147656 36 H 6.854832 8.906488 3.349886 7.715602 8.155446 37 H 6.854156 9.074195 4.072062 5.636176 8.050526 38 H 8.051608 10.284211 5.836264 3.489734 9.077064 39 H 6.624398 8.657104 4.892295 3.495329 7.464945 40 H 5.116484 7.191991 2.522986 5.650663 6.193220 41 H 4.220683 4.536696 4.938849 10.734994 4.603704 42 H 7.176390 6.293408 8.290120 14.946734 7.191813 43 H 6.756017 6.158019 7.454993 14.721720 7.036099 44 H 3.256077 3.965136 4.097911 10.996653 4.117077 45 H 2.505637 4.183675 2.765109 9.240773 3.738090 46 H 5.633487 6.950987 2.992130 9.638385 6.657041 47 H 6.632156 7.925061 3.468081 10.535671 7.739739 48 H 6.093884 6.953586 4.181054 11.328296 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380768 1.554422 0.000000 14 C 4.800024 2.546264 1.566548 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448397 2.969383 2.523619 1.504073 2.481474 17 C 7.207545 4.788050 4.820372 3.915443 4.674776 18 C 6.663414 4.388047 4.275890 3.671874 4.348121 19 C 10.363213 8.982039 8.942459 8.924287 9.262586 20 C 7.374441 5.370974 5.290829 4.935187 5.478705 21 C 8.360738 6.411538 6.534536 6.147674 6.770327 22 C 9.239584 7.494087 7.602968 7.346217 7.885102 23 C 9.244092 7.690569 7.641199 7.546568 7.933388 24 C 8.359640 6.847524 6.610525 6.601118 6.869890 25 C 7.383642 5.647302 5.354028 5.238793 5.560060 26 C 3.315883 2.517345 1.524932 2.537688 2.999556 27 C 3.720882 3.583576 2.533517 3.623669 3.667294 28 C 4.394320 4.725593 3.809221 4.771752 4.661048 29 C 4.718638 5.085634 4.353148 5.125934 5.099756 30 C 4.399865 4.398147 3.851318 4.424137 4.640655 31 C 3.705011 3.113843 2.564702 3.126795 3.619006 32 H 3.129434 4.454286 5.221558 6.625901 7.631910 33 H 1.081144 2.864366 3.580398 4.879152 5.915465 34 H 4.344716 2.648712 1.923964 2.492210 3.091433 35 H 4.927432 2.742121 2.169523 1.093772 2.155367 36 H 8.127184 5.746364 5.879657 4.951702 5.673928 37 H 8.601263 6.559583 6.823062 6.313069 7.049341 38 H 10.075609 8.354259 8.564261 8.277797 8.865032 39 H 8.610475 7.307333 6.953816 7.077697 7.211260 40 H 6.835771 5.160789 4.637884 4.613591 4.786164 41 H 3.990228 3.820515 2.723188 3.863752 3.820306 42 H 5.551927 6.133626 5.436981 6.177051 6.064177 43 H 5.055985 5.079276 4.700472 5.098557 5.353199 44 H 2.734000 1.091549 2.188624 2.822702 4.232415 45 H 3.304061 1.091520 2.178085 2.726735 4.173003 46 H 6.061657 4.221148 2.782396 2.168442 1.092262 47 H 6.849404 4.714380 3.515381 2.173112 1.093193 48 H 5.880346 4.242619 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741725 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723012 3.030481 2.503264 3.718677 1.402651 22 C 5.979324 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943372 3.764117 2.453886 2.424551 25 C 4.160130 3.762905 2.486296 3.720413 1.401997 26 C 3.865436 6.248524 5.762349 10.310599 6.773350 27 C 4.875122 7.242418 6.562525 10.548837 7.383018 28 C 6.130000 8.534817 7.915336 11.885301 8.763145 29 C 6.579080 8.991342 8.559664 12.932999 9.558444 30 C 5.873202 8.218322 7.969408 12.749340 9.103673 31 C 4.531128 6.856131 6.616174 11.506440 7.774180 32 H 6.739200 7.892361 7.007151 8.846662 7.095140 33 H 5.737074 7.636475 7.222890 11.284380 8.080430 34 H 2.451356 4.203043 3.188337 7.116478 3.797053 35 H 2.118917 4.261198 4.332078 9.806404 5.702900 36 H 3.492957 1.080458 2.214748 6.607003 2.939206 37 H 4.829254 2.744022 2.729613 4.584264 2.162366 38 H 6.867876 5.072475 4.649563 2.673110 3.408425 39 H 6.186138 5.882494 4.633886 2.675497 3.408149 40 H 3.779939 4.032000 2.685357 4.595207 2.151085 41 H 4.892654 7.141393 6.285172 9.786042 6.919144 42 H 7.643615 10.058196 9.636309 13.951346 10.629038 43 H 6.517486 8.776752 8.669511 13.641703 9.878476 44 H 3.392985 5.151519 5.020602 9.902091 6.142459 45 H 2.547953 3.918381 3.536905 8.147963 4.488107 46 H 2.767530 4.802920 4.192384 8.574526 5.087282 47 H 2.691523 4.483818 4.393683 9.426433 5.577415 48 H 3.436165 5.707986 5.404842 10.243092 6.527676 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044094 9.088127 9.048110 7.941220 6.728597 27 C 8.712920 9.623838 9.384618 8.164768 7.077454 28 C 10.096304 11.007785 10.744718 9.503125 8.439630 29 C 10.855132 11.866335 11.729837 10.542846 9.397992 30 C 10.334864 11.445721 11.471799 10.379200 9.145872 31 C 8.979924 10.114262 10.201103 9.160500 7.895958 32 H 7.857809 8.307018 8.049474 7.297348 6.790240 33 H 9.097075 10.058941 10.116476 9.211542 8.156664 34 H 5.123355 6.016239 5.864043 4.747898 3.558926 35 H 6.803953 8.074515 8.405416 7.547602 6.172038 36 H 2.933187 4.252978 5.274878 5.285299 4.288605 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266558 9.062852 8.692451 7.421066 6.435034 42 H 11.932650 12.932958 12.767778 11.560266 10.437068 43 H 11.063157 12.226247 12.335523 11.288834 10.022836 44 H 7.105377 8.265372 8.581991 7.805212 6.567989 45 H 5.426017 6.531232 6.837137 6.119682 4.926684 46 H 6.445122 7.430903 7.308486 6.148837 4.919214 47 H 6.777133 7.930994 8.083284 7.115124 5.804312 48 H 7.833739 8.935994 8.936168 7.821944 6.540022 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430044 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662984 5.659345 6.498419 7.268851 7.272453 33 H 3.142705 3.632308 4.046989 4.067664 3.625139 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762479 4.040981 4.999060 5.054659 4.101397 36 H 7.302290 8.318353 9.605451 10.031004 9.213102 37 H 8.343047 9.152869 10.522987 11.167873 10.523235 38 H 10.065571 10.646657 12.032754 12.861848 12.395187 39 H 8.167422 8.206763 9.491435 10.623760 10.601624 40 H 5.910731 6.143577 7.483070 8.490382 8.330100 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979117 4.917230 4.973656 4.041812 45 H 3.462085 4.492250 5.717551 6.138234 5.431568 46 H 3.323467 3.655331 4.737612 5.442788 5.225403 47 H 4.009567 4.729381 5.642825 5.963885 5.409971 48 H 2.667217 3.192918 3.930888 4.239360 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520194 0.000000 33 H 3.129223 4.160563 0.000000 34 H 4.437011 4.965036 4.924314 0.000000 35 H 2.829778 7.123277 4.806228 3.493010 0.000000 36 H 7.853217 8.691299 8.563105 5.244603 5.204532 37 H 9.145321 8.307497 9.275628 5.649955 6.815981 38 H 11.047884 9.056107 10.900380 7.038772 8.943677 39 H 9.459616 7.360696 9.483838 5.034956 8.086729 40 H 7.139317 6.438371 7.566524 2.776352 5.629821 41 H 3.369205 5.305075 4.174135 3.167979 4.521601 42 H 3.390749 8.057234 4.834885 6.932913 6.062096 43 H 2.135870 8.064438 4.148553 6.558733 4.572881 44 H 2.799366 5.152824 2.701388 3.637387 2.573022 45 H 4.103264 4.585097 3.798313 2.551291 3.016215 46 H 4.249014 7.400537 6.235319 2.668201 3.062461 47 H 4.431187 8.584756 6.843717 3.903110 2.516862 48 H 3.068433 7.892879 5.739112 3.761149 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315940 0.000000 38 H 4.714948 2.459013 0.000000 39 H 6.299195 4.958234 4.302894 0.000000 40 H 4.759170 4.298848 4.957968 2.474825 0.000000 41 H 8.218410 8.817420 10.107306 7.361396 5.456744 42 H 11.093869 12.251133 13.933731 11.599982 9.509230 43 H 9.721995 11.168127 13.144399 11.563653 9.248802 44 H 6.043251 7.113445 9.072569 8.321525 6.124887 45 H 4.824378 5.521381 7.348674 6.694404 4.615342 46 H 5.814198 6.882558 8.457417 6.374071 4.037196 47 H 5.374118 6.966553 8.862229 7.532012 5.144441 48 H 6.704065 8.114122 9.926235 8.087097 5.700892 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973435 4.521664 0.000000 45 H 4.568172 7.197295 6.080685 1.773292 0.000000 46 H 3.496247 6.398243 6.060294 4.768123 4.402128 47 H 4.898806 6.878389 5.989541 4.921027 4.819253 48 H 3.556965 5.136669 4.548889 4.420033 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2731030606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000018 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2110 1198. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2871 33. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000164 -0.000000828 -0.000000553 2 9 0.000000005 -0.000000043 -0.000000078 3 9 0.000000779 0.000001254 0.000000537 4 8 0.000000218 0.000000380 -0.000000084 5 7 -0.000000206 0.000000106 0.000000909 6 7 -0.000000898 0.000000267 0.000000429 7 7 -0.000000481 0.000000841 0.000001052 8 7 0.000000094 -0.000000322 -0.000000181 9 7 -0.000000358 -0.000000294 -0.000000041 10 6 -0.000000826 0.000000413 0.000000974 11 6 -0.000000572 0.000000201 0.000000719 12 6 -0.000000194 0.000000313 0.000000318 13 6 0.000000199 -0.000000143 0.000000040 14 6 0.000000250 -0.000000179 -0.000000479 15 6 0.000000604 -0.000000021 -0.000000532 16 6 0.000000108 -0.000000524 -0.000000285 17 6 -0.000000169 -0.000000964 -0.000000645 18 6 -0.000000159 -0.000000506 -0.000000605 19 6 -0.000000197 -0.000000412 -0.000000041 20 6 -0.000000219 -0.000000493 -0.000000385 21 6 -0.000000405 -0.000000851 -0.000000352 22 6 -0.000000694 -0.000000623 -0.000000310 23 6 -0.000000205 -0.000000440 -0.000000176 24 6 0.000000085 -0.000000184 -0.000000172 25 6 -0.000000069 -0.000000077 -0.000000291 26 6 0.000000247 0.000000396 0.000000142 27 6 0.000000472 0.000000697 0.000000303 28 6 0.000000739 0.000000913 0.000000222 29 6 0.000000559 0.000000814 0.000000363 30 6 0.000000356 0.000000498 0.000000189 31 6 0.000000265 0.000000248 -0.000000040 32 1 -0.000000785 0.000000625 0.000001156 33 1 -0.000000474 0.000000435 0.000000671 34 1 0.000000047 0.000000114 0.000000150 35 1 0.000000158 -0.000000260 -0.000000368 36 1 -0.000000391 -0.000001087 -0.000000858 37 1 -0.000000528 -0.000001114 -0.000000501 38 1 -0.000000645 -0.000000960 -0.000000360 39 1 0.000000187 0.000000101 -0.000000053 40 1 0.000000266 -0.000000036 -0.000000136 41 1 0.000000518 0.000000758 0.000000347 42 1 0.000000721 0.000001000 0.000000359 43 1 0.000000363 0.000000386 0.000000080 44 1 -0.000000408 -0.000000187 0.000000206 45 1 -0.000000450 -0.000000240 0.000000067 46 1 0.000000760 0.000000123 -0.000000434 47 1 0.000000737 -0.000000236 -0.000000782 48 1 0.000000762 0.000000141 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000067 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 90 DE= 2.14D-11 DEPred=-1.05D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00252 0.00294 0.00352 0.00601 Eigenvalues --- 0.00799 0.00973 0.01403 0.01590 0.01632 Eigenvalues --- 0.01800 0.01888 0.02021 0.02067 0.02071 Eigenvalues --- 0.02129 0.02142 0.02168 0.02178 0.02189 Eigenvalues --- 0.02196 0.02203 0.02211 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02362 Eigenvalues --- 0.02416 0.02474 0.02552 0.03114 0.04436 Eigenvalues --- 0.04691 0.04877 0.05167 0.05384 0.05558 Eigenvalues --- 0.05605 0.05990 0.06471 0.06633 0.07281 Eigenvalues --- 0.07434 0.08296 0.08772 0.09654 0.12559 Eigenvalues --- 0.14922 0.15475 0.15856 0.15923 0.15974 Eigenvalues --- 0.15995 0.16002 0.16005 0.16009 0.16018 Eigenvalues --- 0.16098 0.16144 0.16287 0.16808 0.18651 Eigenvalues --- 0.19150 0.19770 0.21142 0.21940 0.22081 Eigenvalues --- 0.22215 0.22945 0.23084 0.23438 0.23713 Eigenvalues --- 0.23901 0.24478 0.24703 0.24870 0.24949 Eigenvalues --- 0.25059 0.25192 0.25271 0.25910 0.26813 Eigenvalues --- 0.27953 0.29266 0.29630 0.30823 0.31264 Eigenvalues --- 0.32200 0.33197 0.34202 0.34460 0.34547 Eigenvalues --- 0.34646 0.34729 0.34836 0.35086 0.35347 Eigenvalues --- 0.35419 0.35463 0.35474 0.35499 0.35534 Eigenvalues --- 0.35696 0.35913 0.36112 0.36288 0.36828 Eigenvalues --- 0.38452 0.39464 0.41391 0.42212 0.42506 Eigenvalues --- 0.42896 0.44437 0.45402 0.46018 0.46445 Eigenvalues --- 0.46709 0.46910 0.47196 0.47747 0.48002 Eigenvalues --- 0.48067 0.49241 0.50343 0.50727 0.51249 Eigenvalues --- 0.53180 0.53599 0.54352 0.55980 0.59203 Eigenvalues --- 0.63699 0.68165 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.77633374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26699 0.73301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 -0.00000 0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 -0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 -0.00000 0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 -0.00000 0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 0.00000 2.49735 R11 2.56647 0.00000 -0.00000 0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 0.00000 2.19727 R16 2.04401 -0.00000 -0.00000 0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 0.00000 2.93743 R19 2.06273 -0.00000 -0.00000 0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 -0.00000 0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 -0.00000 0.00000 -0.00000 2.96035 R22 2.88170 0.00000 0.00000 -0.00000 0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 0.00000 2.06408 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R29 2.59232 -0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 -0.00000 0.00000 -0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 0.00000 2.77729 R32 2.70180 0.00000 -0.00000 0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 -0.00000 0.00000 2.65063 R34 2.64939 0.00000 0.00000 -0.00000 0.00000 2.64939 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R39 2.64821 0.00000 -0.00000 0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 -0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 -0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 -0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 0.00000 1.56342 A2 1.86149 -0.00000 -0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 0.00000 2.26267 A6 1.78603 -0.00000 -0.00000 0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 -0.00000 0.00000 -0.00000 1.78435 A8 1.96193 -0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 0.00000 0.00000 -0.00000 0.00000 2.01219 A10 2.12080 -0.00000 -0.00000 0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 -0.00000 0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 -0.00000 0.00000 -0.00000 2.14603 A14 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 -0.00000 0.00000 1.90213 A17 1.85484 0.00000 -0.00000 0.00000 -0.00000 1.85484 A18 1.92669 0.00000 0.00000 -0.00000 0.00000 1.92669 A19 1.91229 0.00000 -0.00000 -0.00000 -0.00000 1.91229 A20 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 -0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 0.00000 -0.00000 0.00000 -0.00000 1.86987 A24 1.90841 0.00000 0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 -0.00000 -0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A27 1.94549 -0.00000 0.00000 0.00000 0.00000 1.94549 A28 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 0.00000 -0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 -0.00000 -0.00000 0.00000 -0.00000 1.91124 A31 1.90311 0.00000 -0.00000 0.00000 0.00000 1.90311 A32 1.88959 -0.00000 -0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 -0.00000 -0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A35 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 0.00000 0.00000 -0.00000 0.00000 1.89466 A38 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 0.00000 -0.00000 0.00000 -0.00000 1.98143 A40 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 0.00000 0.00000 0.00000 0.00000 1.92832 A43 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 0.00000 0.00000 -0.00000 0.00000 2.24730 A45 1.98959 0.00000 -0.00000 -0.00000 -0.00000 1.98959 A46 2.08835 -0.00000 -0.00000 0.00000 -0.00000 2.08835 A47 2.20513 -0.00000 0.00000 -0.00000 0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 0.00000 2.11624 A49 2.09317 0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 -0.00000 -0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 -0.00000 -0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.459264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962255 7.976451 6.689522 2 9 0 -2.018756 10.803920 2.789791 3 9 0 2.369893 9.382485 -0.061242 4 8 0 1.086276 8.435724 4.455818 5 7 0 1.114157 11.200276 5.100158 6 7 0 2.096287 10.928754 5.985916 7 7 0 2.723689 12.599130 4.592852 8 7 0 -0.483929 7.381201 6.490537 9 7 0 3.759253 4.203551 11.984447 10 6 0 3.034990 11.792266 5.640013 11 6 0 1.507088 12.193454 4.279036 12 6 0 -0.113062 10.439067 5.103833 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348504 8.336357 4.371878 15 6 0 -1.354753 7.108753 3.451423 16 6 0 -1.468041 7.891198 5.803584 17 6 0 -2.180926 7.281028 8.049384 18 6 0 -0.860357 7.035509 7.770727 19 6 0 2.978637 4.687955 11.271729 20 6 0 0.126796 6.442309 8.683740 21 6 0 -0.106244 6.378180 10.065410 22 6 0 0.822682 5.802349 10.916473 23 6 0 2.016652 5.281951 10.396581 24 6 0 2.264929 5.349415 9.019031 25 6 0 1.326723 5.924617 8.176035 26 6 0 0.058434 9.651185 2.719120 27 6 0 1.176151 9.303337 1.958986 28 6 0 1.283456 9.733286 0.644815 29 6 0 0.309812 10.510779 0.036319 30 6 0 -0.809803 10.865622 0.782225 31 6 0 -0.914504 10.434892 2.094897 32 1 0 3.977119 11.845143 6.168741 33 1 0 0.882178 12.584833 3.488351 34 1 0 0.932557 8.015380 5.323115 35 1 0 -2.212063 8.964410 4.134916 36 1 0 -2.731005 7.073110 8.955789 37 1 0 -1.014154 6.798700 10.485697 38 1 0 0.635779 5.759877 11.984132 39 1 0 3.189459 4.948601 8.617316 40 1 0 1.514697 5.971204 7.109269 41 1 0 1.956932 8.699800 2.404499 42 1 0 0.428936 10.828491 -0.993375 43 1 0 -1.603650 11.471436 0.359214 44 1 0 -0.937718 11.093537 4.815576 45 1 0 -0.268809 10.114820 6.134378 46 1 0 -0.466705 6.498854 3.631504 47 1 0 -2.242590 6.497899 3.634925 48 1 0 -1.359714 7.414543 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908429 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434727 3.912804 5.614382 2.838785 0.000000 6 N 5.899153 5.211945 6.247714 3.094596 1.350138 7 N 7.622018 5.381876 5.668559 4.475919 2.191973 8 N 2.556564 5.269366 7.421270 2.778065 4.367192 9 N 9.351453 12.707948 13.185230 9.040816 10.165831 10 C 7.185323 5.885655 6.225247 4.057854 2.081225 11 C 6.600651 4.071883 5.242518 3.785350 1.347234 12 C 4.086171 3.019863 5.827472 2.423163 1.444133 13 C 4.035596 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879916 2.438251 3.846702 15 C 3.717829 3.812206 5.601934 2.954367 5.055136 16 C 1.739205 4.227314 7.165881 2.938965 4.255884 17 C 1.715608 6.332486 9.534586 4.992158 5.908976 18 C 2.544082 6.352365 8.791050 4.091284 5.326906 19 C 8.191766 11.589747 12.281914 8.005214 9.163782 20 C 3.984060 7.639743 9.494779 4.771754 6.037813 21 C 4.701902 8.728087 10.849248 6.092874 7.028208 22 C 6.076149 9.956528 11.649956 6.981706 7.940535 23 C 6.766989 10.229366 11.238560 6.790034 7.993320 24 C 6.296934 9.322285 9.936198 5.633599 7.135433 25 C 4.981473 8.000716 8.994320 4.494829 6.110547 26 C 5.262452 2.376660 3.625666 2.355828 3.030441 27 C 6.423785 3.626213 2.347894 2.644806 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693698 29 C 7.835456 3.617979 2.350851 4.943756 5.173475 30 C 6.919287 2.344291 3.608545 4.795290 4.739004 31 C 5.598911 1.355888 4.067402 3.684256 3.705789 32 H 7.961966 6.960744 6.889161 4.786985 3.123184 33 H 6.801790 3.474918 5.006789 4.265296 2.137459 34 H 4.127729 4.785805 5.738137 0.975973 3.197851 35 H 2.839871 2.287034 6.227106 3.355820 4.122442 36 H 2.450605 7.241946 10.614105 6.056244 6.832617 37 H 4.426414 8.733727 11.373902 6.591745 7.273762 38 H 6.774359 10.817801 12.697302 8.002413 8.787257 39 H 7.122349 9.765772 9.779999 5.822497 7.467310 40 H 4.923444 7.382298 7.986516 3.646671 5.616062 41 H 6.563769 4.514629 2.591617 2.244033 3.772165 42 H 8.869117 4.506013 2.593669 5.987582 6.143199 43 H 7.357549 2.554524 4.508830 5.764843 5.471430 44 H 4.162530 2.314374 6.136069 3.360052 2.074263 45 H 3.483599 3.837112 6.773829 2.733712 2.039710 46 H 4.214563 4.653057 5.477042 2.615856 5.172952 47 H 3.469092 4.393879 6.577043 3.938322 5.960453 48 H 4.611248 3.474524 4.883863 3.352961 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415573 6.412239 0.000000 9 N 9.163852 11.233602 7.634467 0.000000 10 C 1.321539 1.358118 5.706459 9.917912 0.000000 11 C 2.204555 1.320292 5.657974 11.326259 2.085113 12 C 2.428804 3.601962 3.378022 10.060782 3.468266 13 C 3.305005 4.412883 2.977363 10.027331 4.294566 14 C 4.603501 5.899391 2.479623 10.055867 5.724202 15 C 5.738096 6.934031 3.173134 10.363675 6.781966 16 C 4.686622 6.418808 1.304024 8.895303 5.960065 17 C 5.988184 8.017797 2.306477 7.761527 7.304937 18 C 5.204291 7.341536 1.378436 6.864125 6.506950 19 C 8.225930 10.356597 6.488661 1.162745 9.065905 20 C 5.593330 7.834900 2.462649 5.394576 6.807636 21 C 6.496240 8.755434 3.732078 4.832575 7.665756 22 C 7.225821 9.476194 4.877388 3.510010 8.283384 23 C 7.165661 9.366125 5.090868 2.592474 8.126879 24 C 6.352735 8.506462 4.251782 3.512791 7.315810 25 C 5.516361 7.703236 2.870714 4.835625 6.616562 26 C 4.056721 4.393726 4.435152 11.367456 4.687827 27 C 4.439008 4.493815 5.194750 11.540801 4.816638 28 C 5.533281 5.086681 6.544342 12.856701 5.679724 29 C 6.226067 5.563273 7.216732 13.944086 6.361619 30 C 5.960516 5.478275 6.695687 13.811200 6.264121 31 C 4.944572 4.915297 5.369551 12.588757 5.478030 32 H 2.100172 2.150119 6.319120 9.605406 1.081645 33 H 3.233340 2.147391 6.160937 12.276281 3.145220 34 H 3.206450 4.975158 1.942032 8.178850 4.334226 35 H 5.083968 6.146750 3.322944 10.951600 6.147654 36 H 6.854844 8.906504 3.349886 7.715606 8.155458 37 H 6.854212 9.074254 4.072069 5.636175 8.050586 38 H 8.051644 10.284249 5.836267 3.489733 9.077102 39 H 6.624313 8.657012 4.892291 3.495330 7.464847 40 H 5.116392 7.191900 2.522979 5.650662 6.193122 41 H 4.220687 4.536692 4.938847 10.734990 4.603705 42 H 7.176393 6.293408 8.290119 14.946729 7.191816 43 H 6.756020 6.158022 7.454993 14.721716 7.036103 44 H 3.256076 3.965137 4.097909 10.996642 4.117077 45 H 2.505635 4.183675 2.765104 9.240762 3.738089 46 H 5.633489 6.950983 2.992141 9.638402 6.657040 47 H 6.632156 7.925060 3.468088 10.535685 7.739738 48 H 6.093888 6.953586 4.181061 11.328309 6.997160 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380766 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969386 2.523620 1.504073 2.481474 17 C 7.207558 4.788062 4.820377 3.915442 4.674771 18 C 6.663415 4.388050 4.275892 3.671875 4.348124 19 C 10.363191 8.982028 8.942454 8.924288 9.262598 20 C 7.374435 5.370972 5.290828 4.935188 5.478711 21 C 8.360764 6.411559 6.534550 6.147679 6.770327 22 C 9.239600 7.494102 7.602978 7.346221 7.885105 23 C 9.244074 7.690560 7.641196 7.546570 7.933398 24 C 8.359590 6.847494 6.610508 6.601116 6.869907 25 C 7.383594 5.647271 5.354009 5.238791 5.560076 26 C 3.315881 2.517345 1.524932 2.537688 2.999555 27 C 3.720877 3.583575 2.533517 3.623670 3.667294 28 C 4.394315 4.725593 3.809221 4.771752 4.661048 29 C 4.718635 5.085633 4.353148 5.125934 5.099755 30 C 4.399865 4.398147 3.851319 4.424138 4.640653 31 C 3.705012 3.113843 2.564702 3.126796 3.619003 32 H 3.129434 4.454286 5.221558 6.625900 7.631911 33 H 1.081144 2.864366 3.580395 4.879150 5.915461 34 H 4.344708 2.648709 1.923963 2.492211 3.091439 35 H 4.927431 2.742119 2.169522 1.093772 2.155367 36 H 8.127200 5.746378 5.879661 4.951701 5.673921 37 H 8.601318 6.559627 6.823089 6.313078 7.049337 38 H 10.075643 8.354286 8.564277 8.277803 8.865033 39 H 8.610397 7.307286 6.953788 7.077693 7.211281 40 H 6.835691 5.160734 4.637849 4.613586 4.786189 41 H 3.990222 3.820514 2.723188 3.863752 3.820307 42 H 5.551924 6.133625 5.436981 6.177052 6.064176 43 H 5.055987 5.079276 4.700473 5.098558 5.353196 44 H 2.734002 1.091549 2.188624 2.822703 4.232415 45 H 3.304061 1.091520 2.178086 2.726733 4.173004 46 H 6.061652 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880344 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723015 3.030478 2.503265 3.718677 1.402651 22 C 5.979326 4.407760 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943376 3.764118 2.453887 2.424551 25 C 4.160129 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310595 6.773349 27 C 4.875122 7.242419 6.562525 10.548833 7.383017 28 C 6.130001 8.534819 7.915336 11.885297 8.763144 29 C 6.579081 8.991345 8.559665 12.932995 9.558444 30 C 5.873204 8.218327 7.969410 12.749336 9.103673 31 C 4.531130 6.856136 6.616176 11.506436 7.774180 32 H 6.739198 7.892368 7.007147 8.846626 7.095127 33 H 5.737076 7.636489 7.222892 11.284360 8.080425 34 H 2.451355 4.203045 3.188337 7.116474 3.797052 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607008 2.939208 37 H 4.829260 2.744015 2.729614 4.584263 2.162367 38 H 6.867879 5.072471 4.649563 2.673110 3.408425 39 H 6.186135 5.882499 4.633886 2.675498 3.408149 40 H 3.779936 4.032007 2.685358 4.595206 2.151085 41 H 4.892653 7.141393 6.285172 9.786038 6.919142 42 H 7.643616 10.058199 9.636311 13.951342 10.629038 43 H 6.517488 8.776757 8.669513 13.641699 9.878476 44 H 3.392989 5.151534 5.020607 9.902082 6.142459 45 H 2.547955 3.918394 3.536909 8.147953 4.488105 46 H 2.767531 4.802917 4.192389 8.574542 5.087291 47 H 2.691522 4.483808 4.393683 9.426446 5.577420 48 H 3.436165 5.707981 5.404844 10.243105 6.527682 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044107 9.088136 9.048107 7.941204 6.728580 27 C 8.712932 9.623847 9.384615 8.164751 7.077437 28 C 10.096316 11.007794 10.744715 9.503109 8.439615 29 C 10.855144 11.866344 11.729834 10.542830 9.397977 30 C 10.334876 11.445730 11.471796 10.379186 9.145857 31 C 8.979937 10.114271 10.201100 9.160485 7.895943 32 H 7.857834 8.307033 8.049445 7.297275 6.790174 33 H 9.097099 10.058957 10.116460 9.211497 8.156621 34 H 5.123367 6.016248 5.864040 4.747881 3.558906 35 H 6.803956 8.074518 8.405415 7.547597 6.172033 36 H 2.933182 4.252976 5.274882 5.285308 4.288614 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266569 9.062861 8.692447 7.421049 6.435015 42 H 11.932662 12.932967 12.767775 11.560252 10.437053 43 H 11.063169 12.226257 12.335520 11.288820 10.022823 44 H 7.105399 8.265387 8.581984 7.805185 6.567961 45 H 5.426041 6.531248 6.837129 6.119651 4.926651 46 H 6.445125 7.430909 7.308501 6.148860 4.919237 47 H 6.777126 7.930991 8.083296 7.115148 5.804337 48 H 7.833741 8.935998 8.936179 7.821960 6.540037 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662988 5.659349 6.498424 7.268856 7.272458 33 H 3.142699 3.632298 4.046979 4.067657 3.625135 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101400 36 H 7.302294 8.318355 9.605453 10.031007 9.213106 37 H 8.343072 9.152893 10.523011 11.167897 10.523260 38 H 10.065588 10.646673 12.032770 12.861865 12.395204 39 H 8.167395 8.206734 9.491408 10.623733 10.601599 40 H 5.910700 6.143544 7.483040 8.490355 8.330074 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917229 4.973655 4.041811 45 H 3.462085 4.492250 5.717551 6.138233 5.431567 46 H 3.323463 3.655327 4.737607 5.442782 5.225397 47 H 4.009567 4.729381 5.642826 5.963886 5.409971 48 H 2.667217 3.192920 3.930890 4.239360 3.851909 31 32 33 34 35 31 C 0.000000 32 H 6.520198 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965030 4.924306 0.000000 35 H 2.829780 7.123275 4.806229 3.493009 0.000000 36 H 7.853222 8.691310 8.563122 5.244605 5.204531 37 H 9.145346 8.307557 9.275681 5.649978 6.815990 38 H 11.047901 9.056146 10.900414 7.038787 8.943681 39 H 9.459590 7.360586 9.483768 5.034928 8.086723 40 H 7.139290 6.438267 7.566453 2.776309 5.629814 41 H 3.369205 5.305078 4.174124 3.167979 4.521602 42 H 3.390748 8.057239 4.834877 6.932913 6.062099 43 H 2.135870 8.064443 4.148553 6.558733 4.572884 44 H 2.799366 5.152823 2.701390 3.637386 2.573021 45 H 4.103264 4.585096 3.798314 2.551289 3.016211 46 H 4.249009 7.400537 6.235312 2.668208 3.062461 47 H 4.431187 8.584756 6.843714 3.903114 2.516863 48 H 3.068429 7.892883 5.739107 3.761156 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315922 0.000000 38 H 4.714941 2.459012 0.000000 39 H 6.299206 4.958233 4.302894 0.000000 40 H 4.759182 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817443 10.107322 7.361366 5.456708 42 H 11.093872 12.251156 13.933748 11.599956 9.509204 43 H 9.722001 11.168152 13.144415 11.563629 9.248777 44 H 6.043267 7.113490 9.072597 8.321481 6.124840 45 H 4.824394 5.521429 7.348703 6.694357 4.615285 46 H 5.814193 6.882556 8.457420 6.374099 4.037229 47 H 5.374106 6.966535 8.862220 7.532045 5.144481 48 H 6.704058 8.114120 9.926237 8.087117 5.700914 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973434 4.521663 0.000000 45 H 4.568172 7.197294 6.080684 1.773292 0.000000 46 H 3.496244 6.398237 6.060289 4.768122 4.402130 47 H 4.898807 6.878390 5.989541 4.921028 4.819252 48 H 3.556970 5.136668 4.548885 4.420031 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2733111945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000012 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2794 366. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000078 -0.000000827 -0.000000745 2 9 0.000000031 -0.000000062 -0.000000093 3 9 0.000000827 0.000001248 0.000000502 4 8 0.000000168 0.000000307 0.000000107 5 7 -0.000000509 0.000000286 0.000000482 6 7 -0.000000473 0.000000178 0.000000780 7 7 -0.000000815 0.000000600 0.000001028 8 7 0.000000033 -0.000000335 -0.000000285 9 7 -0.000000306 -0.000000328 -0.000000015 10 6 -0.000000711 0.000000522 0.000000960 11 6 -0.000000346 0.000000495 0.000000729 12 6 -0.000000420 -0.000000080 0.000000228 13 6 0.000000129 0.000000115 0.000000011 14 6 0.000000222 -0.000000157 -0.000000293 15 6 0.000000647 -0.000000032 -0.000000538 16 6 -0.000000012 -0.000000371 -0.000000476 17 6 -0.000000177 -0.000000902 -0.000000633 18 6 -0.000000073 -0.000000628 -0.000000370 19 6 -0.000000235 -0.000000395 -0.000000030 20 6 -0.000000151 -0.000000530 -0.000000430 21 6 -0.000000418 -0.000000765 -0.000000469 22 6 -0.000000516 -0.000000699 -0.000000273 23 6 -0.000000265 -0.000000399 -0.000000279 24 6 -0.000000038 -0.000000148 -0.000000224 25 6 -0.000000030 -0.000000205 -0.000000152 26 6 0.000000308 0.000000349 0.000000119 27 6 0.000000470 0.000000705 0.000000269 28 6 0.000000649 0.000000902 0.000000384 29 6 0.000000601 0.000000821 0.000000284 30 6 0.000000376 0.000000489 0.000000131 31 6 0.000000231 0.000000255 0.000000104 32 1 -0.000000799 0.000000612 0.000001166 33 1 -0.000000432 0.000000377 0.000000757 34 1 0.000000132 0.000000139 0.000000030 35 1 0.000000171 -0.000000320 -0.000000387 36 1 -0.000000363 -0.000001136 -0.000000762 37 1 -0.000000572 -0.000001013 -0.000000488 38 1 -0.000000624 -0.000000921 -0.000000334 39 1 0.000000135 0.000000067 -0.000000011 40 1 0.000000207 -0.000000033 -0.000000167 41 1 0.000000518 0.000000795 0.000000316 42 1 0.000000711 0.000001000 0.000000365 43 1 0.000000338 0.000000391 0.000000089 44 1 -0.000000364 -0.000000150 0.000000162 45 1 -0.000000425 -0.000000220 0.000000152 46 1 0.000000737 0.000000114 -0.000000453 47 1 0.000000739 -0.000000233 -0.000000777 48 1 0.000000776 0.000000124 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001248 RMS 0.000000496 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 0.000000030 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 91 DE= 3.18D-12 DEPred=-3.46D-11 R=-9.20D-02 Trust test=-9.20D-02 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00245 0.00294 0.00353 0.00607 Eigenvalues --- 0.00799 0.00971 0.01411 0.01580 0.01636 Eigenvalues --- 0.01800 0.01887 0.02018 0.02067 0.02071 Eigenvalues --- 0.02129 0.02142 0.02167 0.02177 0.02188 Eigenvalues --- 0.02195 0.02204 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02268 0.02306 0.02353 Eigenvalues --- 0.02415 0.02475 0.02549 0.03116 0.04441 Eigenvalues --- 0.04687 0.04873 0.05122 0.05380 0.05555 Eigenvalues --- 0.05607 0.05969 0.06455 0.06590 0.07257 Eigenvalues --- 0.07394 0.08293 0.08744 0.09655 0.12566 Eigenvalues --- 0.14760 0.15364 0.15874 0.15925 0.15975 Eigenvalues --- 0.15993 0.16001 0.16005 0.16008 0.16018 Eigenvalues --- 0.16085 0.16140 0.16220 0.16787 0.18621 Eigenvalues --- 0.19147 0.19869 0.21108 0.21898 0.22078 Eigenvalues --- 0.22205 0.22852 0.23084 0.23475 0.23715 Eigenvalues --- 0.23910 0.24504 0.24710 0.24859 0.24930 Eigenvalues --- 0.25064 0.25149 0.25281 0.25909 0.26890 Eigenvalues --- 0.27811 0.29266 0.29690 0.30869 0.31112 Eigenvalues --- 0.32287 0.33203 0.34033 0.34445 0.34541 Eigenvalues --- 0.34632 0.34725 0.34814 0.35008 0.35345 Eigenvalues --- 0.35420 0.35462 0.35471 0.35497 0.35529 Eigenvalues --- 0.35701 0.35914 0.36098 0.36262 0.36762 Eigenvalues --- 0.38466 0.39506 0.41408 0.42316 0.42501 Eigenvalues --- 0.42914 0.44483 0.45405 0.45752 0.46422 Eigenvalues --- 0.46686 0.46889 0.46982 0.47700 0.47993 Eigenvalues --- 0.48056 0.49218 0.50554 0.50902 0.51287 Eigenvalues --- 0.53255 0.53551 0.54327 0.55894 0.59123 Eigenvalues --- 0.63544 0.67916 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.61196182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34891692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 -0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 -0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 -0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.618582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962247 7.976466 6.689526 2 9 0 -2.018759 10.803910 2.789786 3 9 0 2.369906 9.382499 -0.061234 4 8 0 1.086282 8.435730 4.455821 5 7 0 1.114143 11.200287 5.100157 6 7 0 2.096281 10.928770 5.985909 7 7 0 2.723658 12.599161 4.592852 8 7 0 -0.483926 7.381193 6.490535 9 7 0 3.759239 4.203518 11.984442 10 6 0 3.034973 11.792294 5.640007 11 6 0 1.507060 12.193474 4.279040 12 6 0 -0.113069 10.439067 5.103834 13 6 0 -0.055376 9.197374 4.170506 14 6 0 -1.348497 8.336350 4.371876 15 6 0 -1.354735 7.108744 3.451424 16 6 0 -1.468036 7.891195 5.803582 17 6 0 -2.180917 7.281043 8.049388 18 6 0 -0.860352 7.035511 7.770728 19 6 0 2.978626 4.687929 11.271726 20 6 0 0.126798 6.442306 8.683740 21 6 0 -0.106220 6.378222 10.065415 22 6 0 0.822702 5.802384 10.916478 23 6 0 2.016646 5.281932 10.396579 24 6 0 2.264901 5.349352 9.019022 25 6 0 1.326699 5.924561 8.176027 26 6 0 0.058439 9.651186 2.719121 27 6 0 1.176159 9.303345 1.958991 28 6 0 1.283465 9.733293 0.644820 29 6 0 0.309818 10.510780 0.036320 30 6 0 -0.809801 10.865617 0.782223 31 6 0 -0.914502 10.434887 2.094895 32 1 0 3.977104 11.845178 6.168731 33 1 0 0.882143 12.584851 3.488360 34 1 0 0.932563 8.015382 5.323116 35 1 0 -2.212059 8.964398 4.134908 36 1 0 -2.730994 7.073132 8.955797 37 1 0 -1.014109 6.798785 10.485706 38 1 0 0.635817 5.759947 11.984141 39 1 0 3.189411 4.948497 8.617303 40 1 0 1.514656 5.971115 7.109257 41 1 0 1.956943 8.699812 2.404507 42 1 0 0.428943 10.828492 -0.993374 43 1 0 -1.603651 11.471426 0.359211 44 1 0 -0.937730 11.093530 4.815578 45 1 0 -0.268812 10.114819 6.134379 46 1 0 -0.466684 6.498850 3.631511 47 1 0 -2.242569 6.497885 3.634923 48 1 0 -1.359691 7.414531 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908419 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646606 4.245612 4.790392 0.000000 5 N 5.434710 3.912800 5.614380 2.838788 0.000000 6 N 5.899142 5.211942 6.247701 3.094594 1.350138 7 N 7.621999 5.381867 5.668560 4.475928 2.191973 8 N 2.556565 5.269368 7.421271 2.778068 4.367202 9 N 9.351452 12.707955 13.185234 9.040822 10.165859 10 C 7.185310 5.885649 6.225237 4.057858 2.081225 11 C 6.600630 4.071875 5.242525 3.785359 1.347234 12 C 4.086152 3.019864 5.827472 2.423163 1.444133 13 C 4.035589 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006844 5.879916 2.438252 3.846703 15 C 3.717841 3.812210 5.601935 2.954364 5.055136 16 C 1.739205 4.227312 7.165882 2.938965 4.255884 17 C 1.715609 6.332479 9.534585 4.992156 5.908964 18 C 2.544082 6.352363 8.791049 4.091283 5.326907 19 C 8.191764 11.589753 12.281918 8.005219 9.163807 20 C 3.984060 7.639744 9.494780 4.771755 6.037822 21 C 4.701903 8.728074 10.849235 6.092860 7.028184 22 C 6.076149 9.956519 11.649945 6.981695 7.940521 23 C 6.766987 10.229370 11.238563 6.790038 7.993342 24 C 6.296932 9.322302 9.936214 5.633620 7.135487 25 C 4.981471 8.000732 8.994336 4.494852 6.110600 26 C 5.262447 2.376660 3.625666 2.355827 3.030439 27 C 6.423782 3.626213 2.347894 2.644805 3.670036 28 C 7.592824 4.080660 1.342357 4.030668 4.693695 29 C 7.835452 3.617979 2.350851 4.943756 5.173471 30 C 6.919281 2.344291 3.608545 4.795290 4.739000 31 C 5.598904 1.355889 4.067402 3.684255 3.705785 32 H 7.961956 6.960738 6.889147 4.786987 3.123184 33 H 6.801765 3.474908 5.006807 4.265308 2.137459 34 H 4.127727 4.785807 5.738135 0.975973 3.197859 35 H 2.839870 2.287034 6.227104 3.355820 4.122442 36 H 2.450607 7.241938 10.614105 6.056241 6.832602 37 H 4.426415 8.733700 11.373877 6.591717 7.273707 38 H 6.774360 10.817785 12.697283 8.002395 8.787225 39 H 7.122346 9.765799 9.780029 5.822532 7.467391 40 H 4.923440 7.382326 7.986547 3.646718 5.616149 41 H 6.563768 4.514629 2.591617 2.244033 3.772164 42 H 8.869113 4.506013 2.593669 5.987581 6.143196 43 H 7.357542 2.554524 4.508830 5.764843 5.471426 44 H 4.162504 2.314376 6.136072 3.360052 2.074263 45 H 3.483581 3.837116 6.773828 2.733710 2.039711 46 H 4.214574 4.653061 5.477047 2.615854 5.172953 47 H 3.469112 4.393881 6.577044 3.938320 5.960454 48 H 4.611259 3.474530 4.883862 3.352956 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415588 6.412253 0.000000 9 N 9.163888 11.233648 7.634467 0.000000 10 C 1.321539 1.358118 5.706475 9.917960 0.000000 11 C 2.204555 1.320292 5.657985 11.326294 2.085112 12 C 2.428804 3.601962 3.378027 10.060796 3.468266 13 C 3.305003 4.412886 2.977365 10.027337 4.294566 14 C 4.603502 5.899393 2.479621 10.055865 5.724204 15 C 5.738094 6.934034 3.173126 10.363661 6.781966 16 C 4.686625 6.418809 1.304024 8.895302 5.960069 17 C 5.988178 8.017785 2.306477 7.761525 7.304931 18 C 5.204298 7.341541 1.378436 6.864124 6.506958 19 C 8.225964 10.356639 6.488661 1.162745 9.065949 20 C 5.593345 7.834916 2.462649 5.394575 6.807655 21 C 6.496219 8.755412 3.732074 4.832575 7.665735 22 C 7.225811 9.476184 4.877385 3.510010 8.283376 23 C 7.165691 9.366160 5.090868 2.592474 8.126917 24 C 6.352803 8.506537 4.251785 3.512791 7.315890 25 C 5.516428 7.703306 2.870718 4.835625 6.616637 26 C 4.056714 4.393725 4.435154 11.367462 4.687822 27 C 4.438998 4.493816 5.194751 11.540806 4.816631 28 C 5.533269 5.086680 6.544343 12.856706 5.679714 29 C 6.226056 5.563267 7.216733 13.944091 6.361608 30 C 5.960508 5.478266 6.695688 13.811206 6.264111 31 C 4.944565 4.915291 5.369552 12.588763 5.478022 32 H 2.100172 2.150119 6.319138 9.605463 1.081645 33 H 3.233340 2.147390 6.160946 12.276312 3.145220 34 H 3.206456 4.975172 1.942035 8.178855 4.334237 35 H 5.083971 6.146749 3.322944 10.951601 6.147655 36 H 6.854835 8.906488 3.349886 7.715602 8.155448 37 H 6.854157 9.074194 4.072062 5.636176 8.050527 38 H 8.051613 10.284215 5.836263 3.489734 9.077069 39 H 6.624412 8.657124 4.892295 3.495329 7.464965 40 H 5.116497 7.192008 2.522987 5.650663 6.193237 41 H 4.220677 4.536698 4.938848 10.734994 4.603700 42 H 7.176382 6.293402 8.290120 14.946734 7.191804 43 H 6.756013 6.158012 7.454994 14.721722 7.036092 44 H 3.256078 3.965135 4.097910 10.996654 4.117077 45 H 2.505638 4.183675 2.765110 9.240774 3.738090 46 H 5.633486 6.950989 2.992130 9.638383 6.657041 47 H 6.632156 7.925062 3.468080 10.535668 7.739740 48 H 6.093883 6.953587 4.181054 11.328295 6.997157 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380770 1.554423 0.000000 14 C 4.800024 2.546264 1.566549 0.000000 15 C 5.893157 3.919597 2.562770 1.534369 0.000000 16 C 5.448397 2.969383 2.523619 1.504073 2.481474 17 C 7.207544 4.788048 4.820371 3.915443 4.674777 18 C 6.663416 4.388046 4.275890 3.671874 4.348121 19 C 10.363222 8.982041 8.942460 8.924287 9.262585 20 C 7.374445 5.370974 5.290829 4.935187 5.478705 21 C 8.360740 6.411536 6.534535 6.147674 6.770326 22 C 9.239587 7.494086 7.602968 7.346217 7.885102 23 C 9.244099 7.690570 7.641200 7.546568 7.933386 24 C 8.359651 6.847527 6.610527 6.601118 6.869888 25 C 7.383651 5.647305 5.354029 5.238794 5.560058 26 C 3.315883 2.517345 1.524932 2.537688 2.999557 27 C 3.720883 3.583575 2.533517 3.623670 3.667295 28 C 4.394319 4.725593 3.809221 4.771752 4.661050 29 C 4.718635 5.085634 4.353148 5.125934 5.099757 30 C 4.399861 4.398148 3.851319 4.424138 4.640656 31 C 3.705008 3.113844 2.564702 3.126796 3.619006 32 H 3.129434 4.454286 5.221557 6.625902 7.631911 33 H 1.081144 2.864366 3.580400 4.879151 5.915466 34 H 4.344721 2.648712 1.923964 2.492210 3.091432 35 H 4.927430 2.742121 2.169523 1.093772 2.155367 36 H 8.127181 5.746362 5.879656 4.951702 5.673930 37 H 8.601260 6.559578 6.823060 6.313068 7.049342 38 H 10.075610 8.354257 8.564259 8.277797 8.865032 39 H 8.610489 7.307338 6.953819 7.077698 7.211257 40 H 6.835784 5.160794 4.637888 4.613592 4.786161 41 H 3.990231 3.820514 2.723187 3.863752 3.820307 42 H 5.551924 6.133626 5.436981 6.177052 6.064179 43 H 5.055981 5.079277 4.700473 5.098558 5.353199 44 H 2.733999 1.091549 2.188624 2.822701 4.232414 45 H 3.304060 1.091520 2.178086 2.726736 4.173004 46 H 6.061658 4.221147 2.782395 2.168442 1.092262 47 H 6.849405 4.714380 3.515381 2.173113 1.093193 48 H 5.880347 4.242620 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229604 1.371799 0.000000 19 C 7.741726 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723012 3.030481 2.503264 3.718677 1.402651 22 C 5.979324 4.407762 3.774787 2.452799 2.424644 23 C 6.328260 5.208194 4.271680 1.429730 2.802108 24 C 5.543901 4.943372 3.764117 2.453887 2.424551 25 C 4.160130 3.762905 2.486296 3.720413 1.401997 26 C 3.865436 6.248523 5.762349 10.310600 6.773350 27 C 4.875122 7.242417 6.562525 10.548838 7.383018 28 C 6.130001 8.534817 7.915336 11.885302 8.763145 29 C 6.579081 8.991342 8.559664 12.932999 9.558444 30 C 5.873203 8.218323 7.969408 12.749341 9.103674 31 C 4.531129 6.856131 6.616174 11.506442 7.774181 32 H 6.739203 7.892365 7.007158 8.846679 7.095150 33 H 5.737072 7.636471 7.222890 11.284388 8.080432 34 H 2.451356 4.203043 3.188337 7.116479 3.797054 35 H 2.118917 4.261198 4.332078 9.806405 5.702900 36 H 3.492957 1.080458 2.214748 6.607003 2.939206 37 H 4.829254 2.744022 2.729613 4.584264 2.162366 38 H 6.867876 5.072475 4.649563 2.673110 3.408425 39 H 6.186139 5.882493 4.633886 2.675497 3.408149 40 H 3.779939 4.031999 2.685357 4.595207 2.151085 41 H 4.892654 7.141392 6.285171 9.786042 6.919143 42 H 7.643615 10.058196 9.636309 13.951346 10.629038 43 H 6.517487 8.776752 8.669511 13.641704 9.878476 44 H 3.392982 5.151514 5.020599 9.902092 6.142457 45 H 2.547954 3.918379 3.536904 8.147964 4.488106 46 H 2.767530 4.802922 4.192385 8.574525 5.087281 47 H 2.691523 4.483820 4.393683 9.426430 5.577414 48 H 3.436165 5.707987 5.404842 10.243091 6.527675 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044093 9.088126 9.048111 7.941222 6.728599 27 C 8.712918 9.623836 9.384618 8.164769 7.077455 28 C 10.096303 11.007784 10.744718 9.503126 8.439631 29 C 10.855131 11.866334 11.729837 10.542847 9.397993 30 C 10.334863 11.445721 11.471799 10.379202 9.145874 31 C 8.979924 10.114261 10.201104 9.160502 7.895960 32 H 7.857817 8.307028 8.049490 7.297366 6.790256 33 H 9.097074 10.058943 10.116482 9.211552 8.156672 34 H 5.123354 6.016238 5.864043 4.747901 3.558929 35 H 6.803952 8.074515 8.405416 7.547602 6.172038 36 H 2.933188 4.252978 5.274878 5.285299 4.288605 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873268 3.396094 2.143982 1.084202 41 H 8.266555 9.062850 8.692450 7.421067 6.435035 42 H 11.932649 12.932957 12.767778 11.560267 10.437069 43 H 11.063156 12.226247 12.335524 11.288836 10.022838 44 H 7.105373 8.265369 8.581991 7.805214 6.567990 45 H 5.426014 6.531230 6.837138 6.119684 4.926686 46 H 6.445122 7.430903 7.308485 6.148835 4.919212 47 H 6.777133 7.930993 8.083282 7.115120 5.804309 48 H 7.833739 8.935993 8.936167 7.821942 6.540021 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662980 5.659339 6.498410 7.268842 7.272446 33 H 3.142707 3.632313 4.046994 4.067666 3.625137 34 H 3.196989 3.610474 4.996079 5.879204 5.637321 35 H 2.762479 4.040981 4.999061 5.054660 4.101398 36 H 7.302289 8.318353 9.605451 10.031004 9.213102 37 H 8.343044 9.152866 10.522985 11.167871 10.523234 38 H 10.065570 10.646655 12.032752 12.861847 12.395186 39 H 8.167425 8.206765 9.491437 10.623762 10.601627 40 H 5.910735 6.143579 7.483072 8.490384 8.330102 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979118 4.917232 4.973659 4.041814 45 H 3.462085 4.492249 5.717550 6.138234 5.431569 46 H 3.323467 3.655331 4.737612 5.442788 5.225402 47 H 4.009568 4.729382 5.642827 5.963887 5.409973 48 H 2.667218 3.192919 3.930890 4.239362 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520189 0.000000 33 H 3.129221 4.160563 0.000000 34 H 4.437011 4.965041 4.924319 0.000000 35 H 2.829779 7.123277 4.806225 3.493010 0.000000 36 H 7.853217 8.691303 8.563100 5.244602 5.204532 37 H 9.145319 8.307500 9.275623 5.649953 6.815981 38 H 11.047884 9.056115 10.900380 7.038771 8.943677 39 H 9.459619 7.360718 9.483852 5.034959 8.086730 40 H 7.139320 6.438389 7.566536 2.776357 5.629822 41 H 3.369205 5.305069 4.174142 3.167978 4.521601 42 H 3.390749 8.057223 4.834886 6.932912 6.062097 43 H 2.135870 8.064431 4.148549 6.558733 4.572882 44 H 2.799369 5.152824 2.701386 3.637387 2.573020 45 H 4.103266 4.585098 3.798312 2.551290 3.016217 46 H 4.249014 7.400537 6.235321 2.668199 3.062461 47 H 4.431188 8.584757 6.843717 3.903109 2.516863 48 H 3.068433 7.892878 5.739113 3.761149 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315941 0.000000 38 H 4.714948 2.459013 0.000000 39 H 6.299195 4.958234 4.302894 0.000000 40 H 4.759170 4.298848 4.957968 2.474825 0.000000 41 H 8.218409 8.817417 10.107303 7.361398 5.456746 42 H 11.093869 12.251131 13.933730 11.599984 9.509232 43 H 9.721996 11.168126 13.144399 11.563656 9.248804 44 H 6.043245 7.113439 9.072566 8.321528 6.124891 45 H 4.824376 5.521376 7.348671 6.694408 4.615346 46 H 5.814200 6.882559 8.457417 6.374068 4.037193 47 H 5.374120 6.966555 8.862229 7.532007 5.144436 48 H 6.704066 8.114122 9.926235 8.087095 5.700890 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973438 4.521667 0.000000 45 H 4.568170 7.197295 6.080687 1.773292 0.000000 46 H 3.496247 6.398242 6.060294 4.768121 4.402128 47 H 4.898807 6.878391 5.989543 4.921026 4.819254 48 H 3.556967 5.136670 4.548890 4.420032 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722030 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730052325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000013 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 33. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000088 -0.000000843 -0.000000628 2 9 0.000000058 -0.000000063 -0.000000055 3 9 0.000000827 0.000001241 0.000000512 4 8 0.000000201 0.000000300 0.000000116 5 7 -0.000000322 0.000000093 0.000000652 6 7 -0.000000737 0.000000323 0.000000661 7 7 -0.000000522 0.000000584 0.000001080 8 7 0.000000107 -0.000000281 -0.000000336 9 7 -0.000000346 -0.000000286 -0.000000046 10 6 -0.000000733 0.000000543 0.000000910 11 6 -0.000000528 0.000000453 0.000000791 12 6 -0.000000322 0.000000107 0.000000254 13 6 0.000000112 -0.000000080 -0.000000034 14 6 0.000000240 -0.000000114 -0.000000373 15 6 0.000000622 -0.000000005 -0.000000538 16 6 0.000000078 -0.000000492 -0.000000343 17 6 -0.000000274 -0.000000921 -0.000000628 18 6 -0.000000164 -0.000000543 -0.000000537 19 6 -0.000000314 -0.000000360 -0.000000114 20 6 -0.000000175 -0.000000521 -0.000000376 21 6 -0.000000395 -0.000000850 -0.000000284 22 6 -0.000000537 -0.000000698 -0.000000331 23 6 -0.000000206 -0.000000434 -0.000000202 24 6 0.000000077 -0.000000202 -0.000000026 25 6 0.000000001 -0.000000133 -0.000000268 26 6 0.000000187 0.000000416 0.000000135 27 6 0.000000504 0.000000703 0.000000247 28 6 0.000000665 0.000000915 0.000000316 29 6 0.000000570 0.000000827 0.000000325 30 6 0.000000390 0.000000488 0.000000143 31 6 0.000000231 0.000000224 0.000000051 32 1 -0.000000808 0.000000605 0.000001158 33 1 -0.000000486 0.000000424 0.000000682 34 1 0.000000112 0.000000132 0.000000076 35 1 0.000000169 -0.000000285 -0.000000383 36 1 -0.000000386 -0.000001096 -0.000000816 37 1 -0.000000558 -0.000001079 -0.000000505 38 1 -0.000000647 -0.000000938 -0.000000387 39 1 0.000000143 0.000000105 -0.000000053 40 1 0.000000240 -0.000000025 -0.000000181 41 1 0.000000521 0.000000773 0.000000318 42 1 0.000000708 0.000001004 0.000000365 43 1 0.000000358 0.000000387 0.000000083 44 1 -0.000000403 -0.000000153 0.000000171 45 1 -0.000000423 -0.000000249 0.000000097 46 1 0.000000750 0.000000105 -0.000000441 47 1 0.000000737 -0.000000234 -0.000000777 48 1 0.000000766 0.000000135 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001241 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000038 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 92 DE= 2.41D-11 DEPred=-9.62D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00249 0.00296 0.00354 0.00604 Eigenvalues --- 0.00799 0.00973 0.01404 0.01578 0.01632 Eigenvalues --- 0.01800 0.01888 0.02021 0.02067 0.02072 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02189 Eigenvalues --- 0.02196 0.02203 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02267 0.02304 0.02363 Eigenvalues --- 0.02419 0.02473 0.02548 0.03117 0.04437 Eigenvalues --- 0.04687 0.04873 0.05150 0.05399 0.05557 Eigenvalues --- 0.05606 0.05992 0.06458 0.06593 0.07277 Eigenvalues --- 0.07406 0.08295 0.08776 0.09660 0.12553 Eigenvalues --- 0.14921 0.15425 0.15863 0.15924 0.15974 Eigenvalues --- 0.15995 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16096 0.16146 0.16258 0.16791 0.18685 Eigenvalues --- 0.19150 0.19840 0.21127 0.21930 0.22115 Eigenvalues --- 0.22215 0.22924 0.23068 0.23442 0.23713 Eigenvalues --- 0.23909 0.24507 0.24712 0.24854 0.24946 Eigenvalues --- 0.25060 0.25165 0.25272 0.25912 0.26840 Eigenvalues --- 0.27899 0.29291 0.29664 0.30865 0.31232 Eigenvalues --- 0.32234 0.33207 0.34082 0.34462 0.34545 Eigenvalues --- 0.34639 0.34717 0.34820 0.35064 0.35345 Eigenvalues --- 0.35419 0.35464 0.35473 0.35499 0.35531 Eigenvalues --- 0.35702 0.35914 0.36101 0.36243 0.36784 Eigenvalues --- 0.38458 0.39453 0.41407 0.42276 0.42484 Eigenvalues --- 0.42903 0.44457 0.45404 0.45799 0.46425 Eigenvalues --- 0.46747 0.46906 0.47223 0.47715 0.47986 Eigenvalues --- 0.48060 0.49232 0.50614 0.50687 0.51386 Eigenvalues --- 0.53190 0.53565 0.54327 0.55936 0.59140 Eigenvalues --- 0.63638 0.67761 1.26317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.52040752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27577239D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 -0.00000 -0.00000 2.72901 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 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R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 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0.00000 2.09728 A59 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A66 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A67 2.14172 -0.00000 0.00000 0.00000 0.00000 2.14172 A68 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A69 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A70 2.08552 0.00000 0.00000 -0.00000 -0.00000 2.08552 A71 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A72 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13569 -0.00000 0.00000 -0.00000 -0.00000 2.13569 A75 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A76 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A77 2.12099 -0.00000 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0.00847 D84 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D85 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11517 -0.00000 0.00000 -0.00000 -0.00000 -3.11517 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D90 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D91 0.00872 -0.00000 0.00000 -0.00000 -0.00000 0.00872 D92 -3.12973 -0.00000 0.00000 -0.00000 -0.00000 -3.12973 D93 3.13962 -0.00000 0.00000 0.00000 0.00000 3.13962 D94 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D95 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00511 D96 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00437 -0.00000 0.00000 0.00000 0.00000 0.00437 D101 -3.12671 -0.00000 0.00000 0.00000 0.00000 -3.12670 D102 0.01139 0.00000 0.00000 0.00000 0.00000 0.01139 D103 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D105 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D106 3.12641 -0.00000 0.00000 -0.00000 -0.00000 3.12641 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D109 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00385 -0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 -0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D115 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D116 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.576614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962262 7.976441 6.689521 2 9 0 -2.018755 10.803927 2.789793 3 9 0 2.369885 9.382475 -0.061246 4 8 0 1.086271 8.435719 4.455815 5 7 0 1.114166 11.200269 5.100158 6 7 0 2.096291 10.928745 5.985921 7 7 0 2.723709 12.599110 4.592851 8 7 0 -0.483931 7.381208 6.490540 9 7 0 3.759263 4.203573 11.984449 10 6 0 3.035001 11.792248 5.640017 11 6 0 1.507106 12.193441 4.279034 12 6 0 -0.113058 10.439068 5.103832 13 6 0 -0.055381 9.197373 4.170504 14 6 0 -1.348509 8.336362 4.371881 15 6 0 -1.354767 7.108760 3.451424 16 6 0 -1.468045 7.891201 5.803586 17 6 0 -2.180931 7.281017 8.049381 18 6 0 -0.860360 7.035507 7.770727 19 6 0 2.978644 4.687972 11.271731 20 6 0 0.126795 6.442312 8.683741 21 6 0 -0.106260 6.378150 10.065406 22 6 0 0.822668 5.802324 10.916470 23 6 0 2.016657 5.281962 10.396582 24 6 0 2.264948 5.349458 9.019036 25 6 0 1.326739 5.924654 8.176040 26 6 0 0.058431 9.651184 2.719119 27 6 0 1.176146 9.303332 1.958984 28 6 0 1.283451 9.733280 0.644813 29 6 0 0.309809 10.510777 0.036317 30 6 0 -0.809804 10.865625 0.782225 31 6 0 -0.914504 10.434895 2.094897 32 1 0 3.977129 11.845122 6.168748 33 1 0 0.882202 12.584820 3.488344 34 1 0 0.932552 8.015378 5.323114 35 1 0 -2.212066 8.964420 4.134921 36 1 0 -2.731013 7.073094 8.955784 37 1 0 -1.014185 6.798640 10.485691 38 1 0 0.635753 5.759827 11.984125 39 1 0 3.189492 4.948673 8.617325 40 1 0 1.514725 5.971266 7.109277 41 1 0 1.956925 8.699791 2.404496 42 1 0 0.428933 10.828489 -0.993377 43 1 0 -1.603649 11.471442 0.359215 44 1 0 -0.937709 11.093543 4.815575 45 1 0 -0.268807 10.114822 6.134377 46 1 0 -0.466719 6.498858 3.631500 47 1 0 -2.242605 6.497908 3.634928 48 1 0 -1.359731 7.414551 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908438 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646611 4.245612 4.790392 0.000000 5 N 5.434740 3.912808 5.614383 2.838783 0.000000 6 N 5.899162 5.211949 6.247722 3.094598 1.350137 7 N 7.622031 5.381883 5.668558 4.475914 2.191973 8 N 2.556564 5.269366 7.421269 2.778063 4.367185 9 N 9.351454 12.707945 13.185225 9.040812 10.165813 10 C 7.185333 5.885661 6.225254 4.057853 2.081225 11 C 6.600666 4.071889 5.242513 3.785344 1.347234 12 C 4.086184 3.019864 5.827472 2.423163 1.444133 13 C 4.035601 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006844 5.879917 2.438251 3.846702 15 C 3.717820 3.812204 5.601934 2.954368 5.055136 16 C 1.739204 4.227316 7.165881 2.938965 4.255884 17 C 1.715608 6.332493 9.534586 4.992160 5.908986 18 C 2.544082 6.352367 8.791049 4.091284 5.326906 19 C 8.191767 11.589744 12.281910 8.005210 9.163766 20 C 3.984060 7.639744 9.494778 4.771752 6.037808 21 C 4.701902 8.728097 10.849256 6.092883 7.028225 22 C 6.076148 9.956535 11.649962 6.981713 7.940545 23 C 6.766990 10.229364 11.238557 6.790031 7.993307 24 C 6.296936 9.322275 9.936184 5.633584 7.135397 25 C 4.981475 8.000705 8.994307 4.494812 6.110511 26 C 5.262456 2.376660 3.625666 2.355828 3.030443 27 C 6.423787 3.626213 2.347894 2.644806 3.670039 28 C 7.592829 4.080660 1.342357 4.030668 4.693699 29 C 7.835459 3.617979 2.350851 4.943756 5.173477 30 C 6.919292 2.344291 3.608545 4.795290 4.739008 31 C 5.598917 1.355889 4.067402 3.684256 3.705792 32 H 7.961975 6.960750 6.889172 4.786985 3.123184 33 H 6.801808 3.474925 5.006776 4.265288 2.137459 34 H 4.127730 4.785805 5.738137 0.975973 3.197846 35 H 2.839872 2.287034 6.227108 3.355820 4.122441 36 H 2.450604 7.241952 10.614106 6.056246 6.832629 37 H 4.426413 8.733747 11.373919 6.591764 7.273801 38 H 6.774358 10.817814 12.697313 8.002425 8.787280 39 H 7.122351 9.765755 9.779977 5.822473 7.467255 40 H 4.923448 7.382279 7.986492 3.646638 5.616002 41 H 6.563770 4.514629 2.591617 2.244033 3.772164 42 H 8.869120 4.506013 2.593669 5.987582 6.143202 43 H 7.357556 2.554525 4.508830 5.764843 5.471434 44 H 4.162549 2.314374 6.136067 3.360052 2.074264 45 H 3.483613 3.837111 6.773830 2.733713 2.039710 46 H 4.214555 4.653054 5.477038 2.615857 5.172951 47 H 3.469078 4.393878 6.577043 3.938322 5.960453 48 H 4.611240 3.474520 4.883866 3.352964 5.265920 6 7 8 9 10 6 N 0.000000 7 N 2.263717 0.000000 8 N 4.415564 6.412229 0.000000 9 N 9.163828 11.233572 7.634468 0.000000 10 C 1.321539 1.358118 5.706449 9.917881 0.000000 11 C 2.204554 1.320292 5.657966 11.326236 2.085112 12 C 2.428804 3.601962 3.378019 10.060773 3.468266 13 C 3.305008 4.412882 2.977361 10.027327 4.294567 14 C 4.603501 5.899390 2.479623 10.055868 5.724201 15 C 5.738098 6.934030 3.173139 10.363684 6.781967 16 C 4.686620 6.418807 1.304024 8.895303 5.960063 17 C 5.988190 8.017806 2.306477 7.761529 7.304943 18 C 5.204288 7.341534 1.378436 6.864125 6.506946 19 C 8.225909 10.356570 6.488662 1.162745 9.065877 20 C 5.593320 7.834891 2.462649 5.394576 6.807624 21 C 6.496256 8.755451 3.732081 4.832575 7.665771 22 C 7.225830 9.476202 4.877390 3.510010 8.283391 23 C 7.165642 9.366102 5.090868 2.592474 8.126855 24 C 6.352690 8.506411 4.251780 3.512792 7.315757 25 C 5.516317 7.703189 2.870711 4.835626 6.616512 26 C 4.056726 4.393728 4.435151 11.367452 4.687832 27 C 4.439015 4.493814 5.194749 11.540797 4.816643 28 C 5.533288 5.086682 6.544342 12.856697 5.679731 29 C 6.226074 5.563277 7.216732 13.944082 6.361626 30 C 5.960522 5.478281 6.695686 13.811196 6.264128 31 C 4.944577 4.915303 5.369550 12.588753 5.478036 32 H 2.100172 2.150119 6.319109 9.605369 1.081645 33 H 3.233340 2.147391 6.160932 12.276260 3.145220 34 H 3.206447 4.975151 1.942030 8.178847 4.334220 35 H 5.083966 6.146751 3.322943 10.951599 6.147654 36 H 6.854852 8.906516 3.349886 7.715610 8.155467 37 H 6.854251 9.074297 4.072074 5.636174 8.050627 38 H 8.051667 10.284273 5.836270 3.489733 9.077125 39 H 6.624246 8.656936 4.892287 3.495331 7.464768 40 H 5.116322 7.191826 2.522974 5.650662 6.193045 41 H 4.220694 4.536688 4.938846 10.734985 4.603709 42 H 7.176401 6.293413 8.290119 14.946724 7.191824 43 H 6.756026 6.158030 7.454993 14.721712 7.036111 44 H 3.256075 3.965139 4.097909 10.996635 4.117077 45 H 2.505633 4.183675 2.765100 9.240755 3.738088 46 H 5.633491 6.950979 2.992148 9.638414 6.657040 47 H 6.632156 7.925059 3.468093 10.535696 7.739738 48 H 6.093892 6.953587 4.181066 11.328319 6.997163 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380765 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893152 3.919598 2.562770 1.534369 0.000000 16 C 5.448399 2.969389 2.523620 1.504073 2.481474 17 C 7.207569 4.788073 4.820381 3.915442 4.674766 18 C 6.663415 4.388053 4.275893 3.671876 4.348125 19 C 10.363171 8.982021 8.942451 8.924289 9.262606 20 C 7.374429 5.370971 5.290827 4.935188 5.478715 21 C 8.360781 6.411576 6.534560 6.147683 6.770327 22 C 9.239610 7.494113 7.602985 7.346224 7.885107 23 C 9.244057 7.690555 7.641193 7.546571 7.933405 24 C 8.359549 6.847471 6.610494 6.601115 6.869919 25 C 7.383554 5.647247 5.353994 5.238789 5.560088 26 C 3.315881 2.517345 1.524932 2.537688 2.999554 27 C 3.720873 3.583575 2.533517 3.623670 3.667294 28 C 4.394312 4.725592 3.809221 4.771753 4.661047 29 C 4.718635 5.085633 4.353148 5.125935 5.099754 30 C 4.399868 4.398147 3.851319 4.424139 4.640651 31 C 3.705015 3.113844 2.564702 3.126796 3.619001 32 H 3.129434 4.454286 5.221560 6.625899 7.631913 33 H 1.081144 2.864366 3.580391 4.879149 5.915457 34 H 4.344701 2.648708 1.923963 2.492211 3.091442 35 H 4.927433 2.742118 2.169522 1.093772 2.155367 36 H 8.127214 5.746390 5.879666 4.951700 5.673915 37 H 8.601360 6.559661 6.823109 6.313085 7.049333 38 H 10.075668 8.354307 8.564290 8.277807 8.865032 39 H 8.610335 7.307250 6.953766 7.077689 7.211297 40 H 6.835628 5.160692 4.637822 4.613581 4.786207 41 H 3.990215 3.820514 2.723187 3.863752 3.820307 42 H 5.551924 6.133625 5.436981 6.177053 6.064175 43 H 5.055992 5.079276 4.700473 5.098559 5.353194 44 H 2.734004 1.091549 2.188625 2.822705 4.232415 45 H 3.304062 1.091520 2.178086 2.726732 4.173003 46 H 6.061648 4.221148 2.782393 2.168442 1.092262 47 H 6.849402 4.714381 3.515381 2.173113 1.093193 48 H 5.880343 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741727 6.612763 5.701395 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723018 3.030476 2.503265 3.718677 1.402651 22 C 5.979328 4.407759 3.774788 2.452799 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943379 3.764118 2.453887 2.424552 25 C 4.160127 3.762913 2.486297 3.720414 1.401997 26 C 3.865437 6.248531 5.762351 10.310591 6.773349 27 C 4.875122 7.242421 6.562526 10.548829 7.383016 28 C 6.130002 8.534821 7.915337 11.885293 8.763144 29 C 6.579082 8.991347 8.559666 12.932991 9.558443 30 C 5.873206 8.218331 7.969412 12.749332 9.103673 31 C 4.531132 6.856140 6.616178 11.506433 7.774180 32 H 6.739195 7.892372 7.007141 8.846592 7.095112 33 H 5.737078 7.636502 7.222894 11.284342 8.080420 34 H 2.451354 4.203046 3.188336 7.116471 3.797051 35 H 2.118917 4.261198 4.332078 9.806403 5.702899 36 H 3.492956 1.080457 2.214749 6.607011 2.939210 37 H 4.829264 2.744010 2.729615 4.584263 2.162367 38 H 6.867881 5.072469 4.649563 2.673110 3.408425 39 H 6.186134 5.882502 4.633887 2.675499 3.408149 40 H 3.779934 4.032012 2.685359 4.595206 2.151086 41 H 4.892652 7.141394 6.285171 9.786034 6.919140 42 H 7.643617 10.058201 9.636312 13.951338 10.629037 43 H 6.517490 8.776763 8.669516 13.641696 9.878477 44 H 3.392995 5.151549 5.020613 9.902076 6.142461 45 H 2.547957 3.918407 3.536913 8.147947 4.488105 46 H 2.767531 4.802913 4.192392 8.574554 5.087297 47 H 2.691521 4.483799 4.393683 9.426456 5.577423 48 H 3.436165 5.707976 5.404846 10.243114 6.527686 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789087 2.412437 1.386265 0.000000 26 C 8.044117 9.088143 9.048105 7.941191 6.728567 27 C 8.712940 9.623853 9.384612 8.164738 7.077423 28 C 10.096324 11.007800 10.744712 9.503096 8.439602 29 C 10.855153 11.866350 11.729831 10.542818 9.397965 30 C 10.334885 11.445737 11.471793 10.379174 9.145846 31 C 8.979947 10.114278 10.201098 9.160474 7.895931 32 H 7.857848 8.307038 8.049416 7.297215 6.790119 33 H 9.097117 10.058968 10.116446 9.211460 8.156586 34 H 5.123376 6.016254 5.864037 4.747868 3.558889 35 H 6.803959 8.074519 8.405415 7.547594 6.172030 36 H 2.933178 4.252974 5.274885 5.285314 4.288620 37 H 1.085256 2.133600 3.390318 3.873490 3.402685 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143981 1.084201 41 H 8.266577 9.062867 8.692443 7.421034 6.435001 42 H 11.932670 12.932973 12.767772 11.560239 10.437042 43 H 11.063179 12.226264 12.335518 11.288810 10.022812 44 H 7.105418 8.265401 8.581981 7.805165 6.567941 45 H 5.426060 6.531261 6.837125 6.119629 4.926627 46 H 6.445126 7.430913 7.308511 6.148876 4.919252 47 H 6.777120 7.930989 8.083304 7.115166 5.804354 48 H 7.833742 8.936001 8.936187 7.821971 6.540048 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662993 5.659357 6.498434 7.268866 7.272467 33 H 3.142694 3.632287 4.046969 4.067650 3.625135 34 H 3.196989 3.610476 4.996080 5.879204 5.637321 35 H 2.762481 4.040983 4.999064 5.054664 4.101401 36 H 7.302297 8.318357 9.605454 10.031009 9.213111 37 H 8.343091 9.152910 10.523029 11.167915 10.523279 38 H 10.065600 10.646685 12.032782 12.861877 12.395216 39 H 8.167373 8.206712 9.491386 10.623713 10.601579 40 H 5.910676 6.143519 7.483017 8.490333 8.330053 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732732 3.979114 4.917227 4.973652 4.041809 45 H 3.462085 4.492250 5.717551 6.138233 5.431567 46 H 3.323460 3.655324 4.737603 5.442778 5.225393 47 H 4.009567 4.729381 5.642827 5.963886 5.409971 48 H 2.667217 3.192922 3.930891 4.239359 3.851907 31 32 33 34 35 31 C 0.000000 32 H 6.520205 0.000000 33 H 3.129222 4.160564 0.000000 34 H 4.437011 4.965026 4.924298 0.000000 35 H 2.829781 7.123274 4.806231 3.493008 0.000000 36 H 7.853227 8.691316 8.563138 5.244606 5.204531 37 H 9.145366 8.307598 9.275722 5.649995 6.815996 38 H 11.047913 9.056170 10.900438 7.038797 8.943685 39 H 9.459571 7.360497 9.483711 5.034907 8.086717 40 H 7.139268 6.438184 7.566396 2.776275 5.629808 41 H 3.369205 5.305084 4.174111 3.167979 4.521603 42 H 3.390748 8.057250 4.834871 6.932913 6.062101 43 H 2.135870 8.064452 4.148556 6.558733 4.572886 44 H 2.799365 5.152823 2.701393 3.637385 2.573021 45 H 4.103263 4.585094 3.798315 2.551288 3.016207 46 H 4.249005 7.400538 6.235304 2.668212 3.062461 47 H 4.431186 8.584755 6.843713 3.903115 2.516865 48 H 3.068426 7.892887 5.739103 3.761161 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315909 0.000000 38 H 4.714937 2.459011 0.000000 39 H 6.299214 4.958233 4.302894 0.000000 40 H 4.759191 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817459 10.107333 7.361342 5.456680 42 H 11.093874 12.251174 13.933760 11.599936 9.509183 43 H 9.722006 11.168172 13.144428 11.563611 9.248759 44 H 6.043284 7.113526 9.072619 8.321449 6.124804 45 H 4.824407 5.521466 7.348725 6.694323 4.615244 46 H 5.814188 6.882553 8.457421 6.374120 4.037253 47 H 5.374094 6.966521 8.862212 7.532070 5.144510 48 H 6.704052 8.114118 9.926238 8.087132 5.700929 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524734 0.000000 44 H 4.463435 5.973431 4.521661 0.000000 45 H 4.568173 7.197293 6.080683 1.773292 0.000000 46 H 3.496241 6.398233 6.060285 4.768123 4.402131 47 H 4.898807 6.878390 5.989541 4.921030 4.819252 48 H 3.556973 5.136667 4.548882 4.420030 4.733866 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301956 0.0722034 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2734256620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000021 -0.000018 0.000024 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2454 1407. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 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 -0.000000208 -0.000000798 -0.000000723 2 9 0.000000072 -0.000000086 -0.000000099 3 9 0.000000917 0.000001219 0.000000450 4 8 0.000000246 0.000000162 0.000000246 5 7 -0.000000401 0.000000609 0.000000420 6 7 -0.000000329 0.000000009 0.000000822 7 7 -0.000000846 0.000000750 0.000000875 8 7 -0.000000054 -0.000000310 -0.000000285 9 7 -0.000000282 -0.000000380 0.000000011 10 6 -0.000000859 0.000000382 0.000001116 11 6 -0.000000489 0.000000350 0.000000646 12 6 -0.000000426 -0.000000255 0.000000204 13 6 0.000000063 0.000000369 0.000000061 14 6 0.000000159 -0.000000180 -0.000000297 15 6 0.000000709 -0.000000057 -0.000000508 16 6 0.000000187 -0.000000446 -0.000000525 17 6 -0.000000139 -0.000000858 -0.000000689 18 6 -0.000000076 -0.000000660 -0.000000378 19 6 -0.000000268 -0.000000314 -0.000000091 20 6 -0.000000182 -0.000000516 -0.000000367 21 6 -0.000000443 -0.000000714 -0.000000524 22 6 -0.000000402 -0.000000737 -0.000000241 23 6 -0.000000344 -0.000000386 -0.000000227 24 6 -0.000000080 -0.000000138 -0.000000317 25 6 0.000000072 -0.000000299 -0.000000145 26 6 0.000000307 0.000000354 0.000000142 27 6 0.000000480 0.000000704 0.000000276 28 6 0.000000546 0.000000932 0.000000455 29 6 0.000000598 0.000000822 0.000000260 30 6 0.000000388 0.000000479 0.000000133 31 6 0.000000203 0.000000270 0.000000125 32 1 -0.000000758 0.000000625 0.000001186 33 1 -0.000000382 0.000000395 0.000000803 34 1 0.000000180 0.000000192 -0.000000086 35 1 0.000000128 -0.000000325 -0.000000408 36 1 -0.000000329 -0.000001170 -0.000000716 37 1 -0.000000576 -0.000000990 -0.000000491 38 1 -0.000000634 -0.000000914 -0.000000337 39 1 0.000000120 0.000000063 -0.000000000 40 1 0.000000177 -0.000000024 -0.000000142 41 1 0.000000522 0.000000795 0.000000302 42 1 0.000000718 0.000000995 0.000000364 43 1 0.000000334 0.000000386 0.000000110 44 1 -0.000000370 -0.000000151 0.000000164 45 1 -0.000000462 -0.000000190 0.000000129 46 1 0.000000705 0.000000124 -0.000000467 47 1 0.000000731 -0.000000216 -0.000000769 48 1 0.000000778 0.000000129 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000058 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 93 DE= -3.05D-11 DEPred=-2.58D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00265 0.00301 0.00352 0.00611 Eigenvalues --- 0.00800 0.00972 0.01410 0.01574 0.01633 Eigenvalues --- 0.01800 0.01888 0.02020 0.02067 0.02071 Eigenvalues --- 0.02129 0.02142 0.02168 0.02177 0.02189 Eigenvalues --- 0.02195 0.02203 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02268 0.02304 0.02356 Eigenvalues --- 0.02413 0.02475 0.02557 0.03116 0.04435 Eigenvalues --- 0.04684 0.04880 0.05131 0.05397 0.05555 Eigenvalues --- 0.05606 0.05982 0.06457 0.06598 0.07240 Eigenvalues --- 0.07396 0.08293 0.08754 0.09646 0.12553 Eigenvalues --- 0.14839 0.15353 0.15871 0.15924 0.15976 Eigenvalues --- 0.15994 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16088 0.16146 0.16234 0.16797 0.18663 Eigenvalues --- 0.19151 0.19889 0.21114 0.21896 0.22047 Eigenvalues --- 0.22220 0.22854 0.23060 0.23448 0.23716 Eigenvalues --- 0.23912 0.24470 0.24708 0.24847 0.24940 Eigenvalues --- 0.25060 0.25163 0.25281 0.25909 0.26871 Eigenvalues --- 0.27860 0.29269 0.29734 0.30880 0.31130 Eigenvalues --- 0.32259 0.33203 0.33923 0.34448 0.34539 Eigenvalues --- 0.34631 0.34714 0.34808 0.35015 0.35345 Eigenvalues --- 0.35420 0.35463 0.35471 0.35496 0.35529 Eigenvalues --- 0.35702 0.35914 0.36090 0.36242 0.36771 Eigenvalues --- 0.38479 0.39457 0.41411 0.42269 0.42469 Eigenvalues --- 0.42889 0.44466 0.45406 0.45754 0.46451 Eigenvalues --- 0.46727 0.46896 0.47012 0.47710 0.47995 Eigenvalues --- 0.48051 0.49214 0.50639 0.50828 0.51420 Eigenvalues --- 0.53179 0.53542 0.54332 0.55887 0.59135 Eigenvalues --- 0.63574 0.67698 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.96307477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38917311D-03 Quartic linear search produced a step of -0.22984. Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 -0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 -0.00000 -0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 -0.00000 -0.00000 2.54590 R9 2.72901 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 -0.00000 0.00000 0.00000 2.60487 R15 2.19727 0.00000 -0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 -0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 0.00000 2.06267 R21 2.96035 0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 -0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 -0.00000 -0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 -0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 -0.00000 0.00000 0.00000 2.06693 R26 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 -0.00000 -0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 -0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 -0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 0.00000 -0.00000 0.00000 -0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 -0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 -0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 -0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 0.00000 -0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R50 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 -0.00000 -0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 0.00000 2.10656 A5 2.26267 -0.00000 -0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 -0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 -0.00000 0.00000 -0.00000 1.78435 A8 1.96193 0.00000 -0.00000 0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 0.00000 -0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A23 1.86987 -0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 -0.00000 0.00000 -0.00000 -0.00000 1.90841 A25 1.91402 0.00000 0.00000 -0.00000 0.00000 1.91402 A26 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A27 1.94549 0.00000 -0.00000 0.00000 0.00000 1.94549 A28 1.92905 -0.00000 -0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 0.00000 0.00000 -0.00000 -0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 -0.00000 -0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 -0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 -0.00000 -0.00000 0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A39 1.98143 -0.00000 0.00000 -0.00000 0.00000 1.98143 A40 2.13964 -0.00000 0.00000 -0.00000 0.00000 2.13964 A41 2.16183 0.00000 -0.00000 0.00000 -0.00000 2.16183 A42 1.92832 0.00000 -0.00000 0.00000 -0.00000 1.92832 A43 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 -0.00000 -0.00000 -0.00000 -0.00000 2.24730 A45 1.98958 -0.00000 0.00000 -0.00000 0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 -0.00000 -0.00000 0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 -0.00000 0.00000 -0.00000 2.11624 A49 2.09318 -0.00000 -0.00000 -0.00000 -0.00000 2.09318 A50 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 -0.00000 -0.00000 0.00000 -0.00000 2.10923 A52 2.09758 0.00000 -0.00000 0.00000 -0.00000 2.09758 A53 2.07620 0.00000 0.00000 -0.00000 0.00000 2.07620 A54 2.09144 -0.00000 -0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A57 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 -0.00000 -0.00000 -0.00000 -0.00000 2.09728 A59 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 -0.00000 -0.00000 -0.00000 -0.00000 2.09119 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10859 0.00000 -0.00000 0.00000 -0.00000 2.10859 A64 2.08154 -0.00000 -0.00000 -0.00000 -0.00000 2.08154 A65 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 -0.00000 -0.00000 -0.00000 2.14172 A68 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 A69 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A70 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A71 2.10239 -0.00000 -0.00000 -0.00000 -0.00000 2.10239 A72 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A73 2.07603 -0.00000 -0.00000 -0.00000 -0.00000 2.07603 A74 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A75 2.06323 -0.00000 -0.00000 -0.00000 -0.00000 2.06323 A76 2.09896 0.00000 -0.00000 -0.00000 -0.00000 2.09896 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A79 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A80 2.08048 -0.00000 -0.00000 -0.00000 -0.00000 2.08048 A81 2.08406 -0.00000 0.00000 -0.00000 -0.00000 2.08406 A82 2.05160 0.00000 -0.00000 0.00000 0.00000 2.05160 A83 2.14752 0.00000 0.00000 -0.00000 0.00000 2.14752 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14355 0.00000 0.00000 0.00000 0.00000 3.14355 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D2 3.11721 0.00000 0.00000 0.00000 0.00000 3.11722 D3 0.00701 -0.00000 -0.00000 -0.00000 -0.00000 0.00701 D4 -3.10998 -0.00000 0.00000 -0.00000 0.00000 -3.10998 D5 1.23880 -0.00000 0.00000 -0.00000 -0.00000 1.23880 D6 -0.86813 0.00000 0.00000 -0.00000 -0.00000 -0.86813 D7 -2.96494 -0.00000 0.00000 -0.00000 -0.00000 -2.96494 D8 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D9 3.11199 0.00000 0.00000 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-0.00000 -0.00021 D118 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00164 0.00000 -0.00000 0.00000 -0.00000 0.00164 D121 3.13895 0.00000 -0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.295569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962257 7.976449 6.689523 2 9 0 -2.018756 10.803921 2.789791 3 9 0 2.369892 9.382482 -0.061243 4 8 0 1.086273 8.435720 4.455816 5 7 0 1.114160 11.200272 5.100158 6 7 0 2.096289 10.928749 5.985918 7 7 0 2.723696 12.599122 4.592853 8 7 0 -0.483930 7.381203 6.490538 9 7 0 3.759257 4.203558 11.984447 10 6 0 3.034994 11.792258 5.640015 11 6 0 1.507095 12.193448 4.279035 12 6 0 -0.113061 10.439066 5.103832 13 6 0 -0.055380 9.197372 4.170504 14 6 0 -1.348506 8.336359 4.371879 15 6 0 -1.354762 7.108756 3.451423 16 6 0 -1.468043 7.891199 5.803584 17 6 0 -2.180927 7.281028 8.049384 18 6 0 -0.860357 7.035510 7.770728 19 6 0 2.978640 4.687961 11.271729 20 6 0 0.126796 6.442312 8.683741 21 6 0 -0.106252 6.378165 10.065408 22 6 0 0.822675 5.802335 10.916471 23 6 0 2.016655 5.281955 10.396581 24 6 0 2.264939 5.349437 9.019033 25 6 0 1.326731 5.924637 8.176037 26 6 0 0.058433 9.651184 2.719119 27 6 0 1.176150 9.303334 1.958985 28 6 0 1.283455 9.733283 0.644815 29 6 0 0.309812 10.510778 0.036318 30 6 0 -0.809803 10.865622 0.782224 31 6 0 -0.914504 10.434892 2.094896 32 1 0 3.977122 11.845134 6.168745 33 1 0 0.882188 12.584827 3.488349 34 1 0 0.932555 8.015379 5.323115 35 1 0 -2.212065 8.964415 4.134919 36 1 0 -2.731006 7.073110 8.955790 37 1 0 -1.014170 6.798669 10.485695 38 1 0 0.635766 5.759850 11.984128 39 1 0 3.189475 4.948637 8.617320 40 1 0 1.514712 5.971237 7.109273 41 1 0 1.956930 8.699796 2.404499 42 1 0 0.428936 10.828490 -0.993376 43 1 0 -1.603650 11.471437 0.359214 44 1 0 -0.937714 11.093539 4.815574 45 1 0 -0.268809 10.114820 6.134377 46 1 0 -0.466713 6.498856 3.631499 47 1 0 -2.242599 6.497903 3.634928 48 1 0 -1.359726 7.414547 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908432 0.000000 3 F 8.716742 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434731 3.912806 5.614382 2.838785 0.000000 6 N 5.899154 5.211948 6.247716 3.094597 1.350138 7 N 7.622021 5.381880 5.668559 4.475919 2.191973 8 N 2.556564 5.269366 7.421270 2.778064 4.367188 9 N 9.351453 12.707947 13.185227 9.040814 10.165824 10 C 7.185325 5.885658 6.225249 4.057855 2.081225 11 C 6.600655 4.071887 5.242515 3.785348 1.347234 12 C 4.086174 3.019864 5.827471 2.423163 1.444133 13 C 4.035598 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879918 2.438252 3.846702 15 C 3.717826 3.812203 5.601937 2.954369 5.055137 16 C 1.739205 4.227315 7.165882 2.938965 4.255884 17 C 1.715608 6.332488 9.534586 4.992158 5.908977 18 C 2.544082 6.352365 8.791049 4.091284 5.326904 19 C 8.191766 11.589746 12.281912 8.005212 9.163775 20 C 3.984060 7.639743 9.494778 4.771753 6.037809 21 C 4.701902 8.728092 10.849252 6.092879 7.028217 22 C 6.076148 9.956532 11.649959 6.981709 7.940541 23 C 6.766989 10.229365 11.238558 6.790032 7.993314 24 C 6.296935 9.322279 9.936190 5.633591 7.135415 25 C 4.981474 8.000709 8.994312 4.494820 6.110527 26 C 5.262454 2.376660 3.625666 2.355828 3.030442 27 C 6.423786 3.626213 2.347894 2.644805 3.670038 28 C 7.592828 4.080660 1.342357 4.030668 4.693698 29 C 7.835458 3.617979 2.350851 4.943756 5.173476 30 C 6.919289 2.344291 3.608545 4.795290 4.739006 31 C 5.598913 1.355888 4.067402 3.684255 3.705791 32 H 7.961967 6.960748 6.889165 4.786986 3.123184 33 H 6.801795 3.474922 5.006784 4.265294 2.137459 34 H 4.127730 4.785805 5.738137 0.975973 3.197848 35 H 2.839871 2.287033 6.227108 3.355820 4.122440 36 H 2.450605 7.241947 10.614106 6.056244 6.832618 37 H 4.426413 8.733738 11.373911 6.591755 7.273782 38 H 6.774358 10.817809 12.697308 8.002420 8.787269 39 H 7.122350 9.765763 9.779987 5.822484 7.467282 40 H 4.923446 7.382287 7.986503 3.646652 5.616030 41 H 6.563770 4.514629 2.591617 2.244033 3.772164 42 H 8.869119 4.506013 2.593669 5.987581 6.143200 43 H 7.357552 2.554524 4.508830 5.764843 5.471432 44 H 4.162536 2.314374 6.136067 3.360052 2.074263 45 H 3.483602 3.837112 6.773829 2.733714 2.039710 46 H 4.214562 4.653052 5.477040 2.615857 5.172952 47 H 3.469086 4.393877 6.577047 3.938322 5.960453 48 H 4.611244 3.474518 4.883869 3.352965 5.265921 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415569 6.412235 0.000000 9 N 9.163842 11.233590 7.634467 0.000000 10 C 1.321539 1.358118 5.706454 9.917900 0.000000 11 C 2.204555 1.320292 5.657970 11.326250 2.085113 12 C 2.428804 3.601962 3.378021 10.060779 3.468266 13 C 3.305006 4.412884 2.977362 10.027329 4.294567 14 C 4.603501 5.899391 2.479623 10.055867 5.724202 15 C 5.738097 6.934032 3.173137 10.363680 6.781968 16 C 4.686620 6.418807 1.304024 8.895303 5.960064 17 C 5.988183 8.017797 2.306477 7.761528 7.304936 18 C 5.204288 7.341533 1.378436 6.864125 6.506946 19 C 8.225921 10.356585 6.488662 1.162745 9.065893 20 C 5.593323 7.834894 2.462649 5.394576 6.807629 21 C 6.496248 8.755442 3.732080 4.832575 7.665763 22 C 7.225826 9.476199 4.877389 3.510010 8.283388 23 C 7.165652 9.366115 5.090868 2.592474 8.126868 24 C 6.352712 8.506437 4.251781 3.512792 7.315784 25 C 5.516337 7.703212 2.870712 4.835626 6.616536 26 C 4.056723 4.393728 4.435152 11.367454 4.687830 27 C 4.439010 4.493815 5.194750 11.540799 4.816640 28 C 5.533283 5.086682 6.544342 12.856699 5.679727 29 C 6.226069 5.563275 7.216732 13.944084 6.361622 30 C 5.960519 5.478278 6.695687 13.811198 6.264124 31 C 4.944574 4.915301 5.369551 12.588756 5.478033 32 H 2.100172 2.150119 6.319115 9.605391 1.081645 33 H 3.233340 2.147391 6.160935 12.276273 3.145220 34 H 3.206448 4.975155 1.942032 8.178849 4.334223 35 H 5.083966 6.146750 3.322943 10.951599 6.147653 36 H 6.854842 8.906503 3.349886 7.715608 8.155457 37 H 6.854232 9.074276 4.072073 5.636174 8.050606 38 H 8.051656 10.284262 5.836269 3.489734 9.077115 39 H 6.624279 8.656975 4.892288 3.495331 7.464808 40 H 5.116354 7.191862 2.522976 5.650662 6.193082 41 H 4.220689 4.536691 4.938847 10.734987 4.603706 42 H 7.176396 6.293411 8.290119 14.946727 7.191820 43 H 6.756023 6.158027 7.454993 14.721714 7.036107 44 H 3.256076 3.965137 4.097909 10.996640 4.117077 45 H 2.505635 4.183675 2.765102 9.240760 3.738089 46 H 5.633491 6.950983 2.992146 9.638410 6.657042 47 H 6.632156 7.925060 3.468090 10.535690 7.739739 48 H 6.093891 6.953589 4.181064 11.328316 6.997164 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380766 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893154 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969387 2.523620 1.504073 2.481474 17 C 7.207559 4.788064 4.820377 3.915442 4.674770 18 C 6.663413 4.388050 4.275892 3.671875 4.348126 19 C 10.363182 8.982025 8.942453 8.924289 9.262603 20 C 7.374431 5.370971 5.290827 4.935188 5.478715 21 C 8.360772 6.411568 6.534555 6.147682 6.770328 22 C 9.239605 7.494108 7.602982 7.346223 7.885107 23 C 9.244066 7.690558 7.641194 7.546570 7.933403 24 C 8.359569 6.847482 6.610500 6.601115 6.869914 25 C 7.383573 5.647257 5.354001 5.238790 5.560083 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720875 3.583575 2.533517 3.623670 3.667296 28 C 4.394313 4.725592 3.809221 4.771753 4.661049 29 C 4.718635 5.085633 4.353148 5.125935 5.099755 30 C 4.399867 4.398147 3.851319 4.424138 4.640651 31 C 3.705014 3.113844 2.564702 3.126796 3.619001 32 H 3.129434 4.454286 5.221559 6.625900 7.631914 33 H 1.081144 2.864366 3.580393 4.879150 5.915459 34 H 4.344705 2.648709 1.923963 2.492212 3.091442 35 H 4.927431 2.742117 2.169522 1.093772 2.155367 36 H 8.127201 5.746380 5.879662 4.951701 5.673921 37 H 8.601339 6.559644 6.823099 6.313082 7.049336 38 H 10.075657 8.354297 8.564284 8.277806 8.865033 39 H 8.610366 7.307267 6.953777 7.077691 7.211290 40 H 6.835658 5.160711 4.637834 4.613583 4.786199 41 H 3.990218 3.820513 2.723187 3.863753 3.820310 42 H 5.551924 6.133625 5.436981 6.177053 6.064176 43 H 5.055990 5.079276 4.700473 5.098558 5.353194 44 H 2.734002 1.091549 2.188624 2.822704 4.232414 45 H 3.304061 1.091520 2.178086 2.726732 4.173003 46 H 6.061651 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829506 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612763 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723017 3.030477 2.503265 3.718677 1.402651 22 C 5.979327 4.407759 3.774787 2.452799 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453887 2.424552 25 C 4.160127 3.762911 2.486297 3.720414 1.401997 26 C 3.865437 6.248528 5.762350 10.310593 6.773348 27 C 4.875123 7.242420 6.562525 10.548831 7.383016 28 C 6.130002 8.534820 7.915336 11.885295 8.763144 29 C 6.579082 8.991346 8.559666 12.932993 9.558443 30 C 5.873205 8.218328 7.969410 12.749334 9.103673 31 C 4.531131 6.856137 6.616177 11.506435 7.774180 32 H 6.739196 7.892366 7.007142 8.846612 7.095119 33 H 5.737076 7.636491 7.222891 11.284353 8.080421 34 H 2.451355 4.203045 3.188337 7.116473 3.797051 35 H 2.118916 4.261197 4.332077 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607009 2.939209 37 H 4.829263 2.744012 2.729615 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882501 4.633886 2.675498 3.408149 40 H 3.779934 4.032010 2.685359 4.595206 2.151085 41 H 4.892653 7.141393 6.285171 9.786036 6.919141 42 H 7.643617 10.058200 9.636311 13.951340 10.629037 43 H 6.517489 8.776759 8.669514 13.641698 9.878476 44 H 3.392992 5.151538 5.020609 9.902080 6.142459 45 H 2.547955 3.918396 3.536909 8.147952 4.488104 46 H 2.767532 4.802919 4.192394 8.574551 5.087298 47 H 2.691521 4.483806 4.393684 9.426450 5.577422 48 H 3.436165 5.707980 5.404847 10.243111 6.527686 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044112 9.088140 9.048106 7.941197 6.728572 27 C 8.712936 9.623850 9.384613 8.164744 7.077429 28 C 10.096320 11.007797 10.744713 9.503102 8.439607 29 C 10.855148 11.866347 11.729832 10.542824 9.397970 30 C 10.334881 11.445734 11.471794 10.379179 9.145851 31 C 8.979942 10.114275 10.201099 9.160479 7.895936 32 H 7.857842 8.307037 8.049432 7.297246 6.790146 33 H 9.097108 10.058963 10.116453 9.211479 8.156603 34 H 5.123372 6.016251 5.864038 4.747874 3.558896 35 H 6.803957 8.074518 8.405414 7.547595 6.172031 36 H 2.933179 4.252974 5.274883 5.285311 4.288617 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084727 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266573 9.062864 8.692445 7.421041 6.435007 42 H 11.932666 12.932970 12.767773 11.560245 10.437047 43 H 11.063174 12.226261 12.335519 11.288814 10.022816 44 H 7.105409 8.265394 8.581983 7.805175 6.567950 45 H 5.426050 6.531255 6.837128 6.119640 4.926638 46 H 6.445129 7.430914 7.308509 6.148871 4.919248 47 H 6.777123 7.930990 8.083299 7.115157 5.804346 48 H 7.833743 8.936002 8.936185 7.821968 6.540045 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662991 5.659353 6.498428 7.268861 7.272462 33 H 3.142698 3.632294 4.046975 4.067654 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762481 4.040984 4.999064 5.054664 4.101401 36 H 7.302294 8.318356 9.605453 10.031008 9.213108 37 H 8.343082 9.152902 10.523020 11.167907 10.523270 38 H 10.065594 10.646680 12.032776 12.861871 12.395210 39 H 8.167383 8.206722 9.491396 10.623722 10.601588 40 H 5.910686 6.143530 7.483027 8.490342 8.330062 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732732 3.979114 4.917227 4.973653 4.041809 45 H 3.462085 4.492250 5.717551 6.138233 5.431567 46 H 3.323460 3.655325 4.737604 5.442778 5.225392 47 H 4.009568 4.729384 5.642829 5.963888 5.409972 48 H 2.667218 3.192925 3.930894 4.239360 3.851907 31 32 33 34 35 31 C 0.000000 32 H 6.520202 0.000000 33 H 3.129223 4.160563 0.000000 34 H 4.437011 4.965028 4.924303 0.000000 35 H 2.829780 7.123273 4.806228 3.493009 0.000000 36 H 7.853223 8.691307 8.563125 5.244605 5.204530 37 H 9.145356 8.307578 9.275701 5.649987 6.815993 38 H 11.047908 9.056159 10.900426 7.038792 8.943683 39 H 9.459580 7.360543 9.483740 5.034917 8.086719 40 H 7.139277 6.438224 7.566423 2.776290 5.629810 41 H 3.369205 5.305081 4.174119 3.167979 4.521603 42 H 3.390748 8.057244 4.834875 6.932913 6.062101 43 H 2.135870 8.064448 4.148555 6.558733 4.572885 44 H 2.799365 5.152823 2.701390 3.637385 2.573019 45 H 4.103263 4.585095 3.798314 2.551289 3.016207 46 H 4.249005 7.400540 6.235308 2.668213 3.062461 47 H 4.431186 8.584757 6.843714 3.903116 2.516865 48 H 3.068427 7.892888 5.739106 3.761162 2.475948 36 37 38 39 40 36 H 0.000000 37 H 2.315913 0.000000 38 H 4.714938 2.459011 0.000000 39 H 6.299210 4.958233 4.302894 0.000000 40 H 4.759187 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817451 10.107327 7.361353 5.456693 42 H 11.093873 12.251166 13.933754 11.599945 9.509192 43 H 9.722002 11.168163 13.144422 11.563619 9.248766 44 H 6.043271 7.113509 9.072609 8.321465 6.124820 45 H 4.824395 5.521448 7.348715 6.694340 4.615263 46 H 5.814195 6.882558 8.457423 6.374112 4.037244 47 H 5.374103 6.966528 8.862215 7.532057 5.144496 48 H 6.704057 8.114120 9.926239 8.087127 5.700924 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463435 5.973432 4.521662 0.000000 45 H 4.568172 7.197293 6.080684 1.773292 0.000000 46 H 3.496243 6.398233 6.060284 4.768122 4.402131 47 H 4.898810 6.878392 5.989541 4.921028 4.819251 48 H 3.556977 5.136669 4.548881 4.420029 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2734193031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2216 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1331 705. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000094 -0.000000787 -0.000000657 2 9 0.000000036 -0.000000056 -0.000000088 3 9 0.000000843 0.000001236 0.000000495 4 8 0.000000185 0.000000316 0.000000130 5 7 -0.000000446 0.000000065 0.000000504 6 7 -0.000000632 0.000000339 0.000000686 7 7 -0.000000510 0.000000538 0.000001039 8 7 0.000000055 -0.000000288 -0.000000359 9 7 -0.000000333 -0.000000289 -0.000000042 10 6 -0.000000715 0.000000567 0.000000925 11 6 -0.000000543 0.000000496 0.000000943 12 6 -0.000000308 -0.000000036 0.000000219 13 6 0.000000081 0.000000112 0.000000029 14 6 0.000000196 -0.000000159 -0.000000333 15 6 0.000000685 -0.000000001 -0.000000519 16 6 0.000000117 -0.000000401 -0.000000397 17 6 -0.000000330 -0.000000955 -0.000000657 18 6 -0.000000128 -0.000000536 -0.000000488 19 6 -0.000000384 -0.000000330 -0.000000180 20 6 -0.000000183 -0.000000560 -0.000000299 21 6 -0.000000371 -0.000000736 -0.000000328 22 6 -0.000000396 -0.000000781 -0.000000354 23 6 -0.000000234 -0.000000419 -0.000000149 24 6 0.000000023 -0.000000170 -0.000000023 25 6 0.000000033 -0.000000302 -0.000000256 26 6 0.000000273 0.000000368 0.000000133 27 6 0.000000488 0.000000697 0.000000258 28 6 0.000000622 0.000000919 0.000000378 29 6 0.000000582 0.000000826 0.000000295 30 6 0.000000392 0.000000484 0.000000132 31 6 0.000000237 0.000000257 0.000000070 32 1 -0.000000811 0.000000608 0.000001145 33 1 -0.000000473 0.000000420 0.000000682 34 1 0.000000106 0.000000116 0.000000033 35 1 0.000000133 -0.000000356 -0.000000419 36 1 -0.000000342 -0.000001155 -0.000000796 37 1 -0.000000560 -0.000001032 -0.000000515 38 1 -0.000000643 -0.000000927 -0.000000391 39 1 0.000000128 0.000000102 -0.000000029 40 1 0.000000208 0.000000005 -0.000000188 41 1 0.000000523 0.000000781 0.000000315 42 1 0.000000710 0.000000999 0.000000366 43 1 0.000000342 0.000000391 0.000000093 44 1 -0.000000404 -0.000000169 0.000000159 45 1 -0.000000412 -0.000000198 0.000000135 46 1 0.000000740 0.000000103 -0.000000440 47 1 0.000000731 -0.000000234 -0.000000784 48 1 0.000000781 0.000000126 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001236 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000025 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 94 DE= 3.50D-11 DEPred=-1.30D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00164 0.00243 0.00295 0.00348 0.00625 Eigenvalues --- 0.00808 0.00971 0.01410 0.01595 0.01645 Eigenvalues --- 0.01800 0.01888 0.02021 0.02067 0.02071 Eigenvalues --- 0.02129 0.02142 0.02168 0.02177 0.02189 Eigenvalues --- 0.02196 0.02204 0.02210 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02268 0.02306 0.02380 Eigenvalues --- 0.02425 0.02474 0.02569 0.03120 0.04463 Eigenvalues --- 0.04699 0.04844 0.05155 0.05412 0.05557 Eigenvalues --- 0.05610 0.05993 0.06481 0.06606 0.07339 Eigenvalues --- 0.07393 0.08297 0.08791 0.09675 0.12575 Eigenvalues --- 0.14926 0.15421 0.15896 0.15924 0.15976 Eigenvalues --- 0.15995 0.16001 0.16005 0.16008 0.16020 Eigenvalues --- 0.16094 0.16151 0.16245 0.16785 0.18691 Eigenvalues --- 0.19144 0.19989 0.21147 0.21923 0.22158 Eigenvalues --- 0.22234 0.22914 0.23072 0.23469 0.23739 Eigenvalues --- 0.23930 0.24656 0.24749 0.24889 0.24973 Eigenvalues --- 0.25066 0.25166 0.25348 0.25932 0.26952 Eigenvalues --- 0.27882 0.29286 0.29786 0.30964 0.31216 Eigenvalues --- 0.32301 0.33201 0.34035 0.34464 0.34544 Eigenvalues --- 0.34628 0.34720 0.34815 0.35050 0.35346 Eigenvalues --- 0.35420 0.35472 0.35473 0.35498 0.35532 Eigenvalues --- 0.35702 0.35915 0.36109 0.36251 0.36837 Eigenvalues --- 0.38474 0.39454 0.41443 0.42205 0.42490 Eigenvalues --- 0.42963 0.44529 0.45408 0.46132 0.46548 Eigenvalues --- 0.46768 0.46905 0.47178 0.47716 0.47996 Eigenvalues --- 0.48056 0.49362 0.50685 0.51468 0.51670 Eigenvalues --- 0.53146 0.53564 0.54383 0.55969 0.59164 Eigenvalues --- 0.63663 0.68192 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-8.92397085D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64461346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 -0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -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 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.931582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962254 7.976455 6.689524 2 9 0 -2.018756 10.803919 2.789790 3 9 0 2.369897 9.382488 -0.061240 4 8 0 1.086277 8.435724 4.455818 5 7 0 1.114154 11.200278 5.100157 6 7 0 2.096288 10.928757 5.985911 7 7 0 2.723681 12.599138 4.592848 8 7 0 -0.483928 7.381200 6.490537 9 7 0 3.759250 4.203544 11.984446 10 6 0 3.034988 11.792272 5.640006 11 6 0 1.507079 12.193460 4.279037 12 6 0 -0.113063 10.439066 5.103834 13 6 0 -0.055378 9.197373 4.170505 14 6 0 -1.348502 8.336356 4.371878 15 6 0 -1.354750 7.108751 3.451424 16 6 0 -1.468040 7.891198 5.803584 17 6 0 -2.180924 7.281032 8.049385 18 6 0 -0.860356 7.035509 7.770728 19 6 0 2.978634 4.687949 11.271729 20 6 0 0.126796 6.442308 8.683741 21 6 0 -0.106241 6.378186 10.065411 22 6 0 0.822684 5.802353 10.916474 23 6 0 2.016650 5.281946 10.396581 24 6 0 2.264924 5.349404 9.019030 25 6 0 1.326719 5.924607 8.176034 26 6 0 0.058436 9.651185 2.719120 27 6 0 1.176153 9.303338 1.958988 28 6 0 1.283459 9.733287 0.644817 29 6 0 0.309814 10.510780 0.036319 30 6 0 -0.809802 10.865622 0.782225 31 6 0 -0.914503 10.434891 2.094897 32 1 0 3.977118 11.845151 6.168731 33 1 0 0.882166 12.584839 3.488355 34 1 0 0.932558 8.015380 5.323115 35 1 0 -2.212062 8.964408 4.134915 36 1 0 -2.731003 7.073115 8.955791 37 1 0 -1.014148 6.798713 10.485699 38 1 0 0.635784 5.759887 11.984134 39 1 0 3.189451 4.948583 8.617315 40 1 0 1.514690 5.971190 7.109268 41 1 0 1.956935 8.699802 2.404501 42 1 0 0.428939 10.828492 -0.993374 43 1 0 -1.603649 11.471435 0.359214 44 1 0 -0.937720 11.093534 4.815578 45 1 0 -0.268807 10.114819 6.134379 46 1 0 -0.466701 6.498853 3.631506 47 1 0 -2.242586 6.497896 3.634926 48 1 0 -1.359710 7.414540 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908427 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646608 4.245612 4.790392 0.000000 5 N 5.434724 3.912802 5.614380 2.838787 0.000000 6 N 5.899153 5.211944 6.247707 3.094596 1.350138 7 N 7.622014 5.381871 5.668556 4.475923 2.191973 8 N 2.556564 5.269367 7.421270 2.778065 4.367194 9 N 9.351453 12.707950 13.185231 9.040817 10.165838 10 C 7.185322 5.885652 6.225240 4.057855 2.081225 11 C 6.600646 4.071879 5.242520 3.785355 1.347234 12 C 4.086166 3.019864 5.827472 2.423163 1.444133 13 C 4.035594 2.888289 4.880972 1.401745 2.498737 14 C 2.846964 3.006844 5.879917 2.438251 3.846702 15 C 3.717831 3.812207 5.601935 2.954366 5.055136 16 C 1.739205 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332485 9.534585 4.992158 5.908975 18 C 2.544082 6.352365 8.791050 4.091284 5.326907 19 C 8.191766 11.589749 12.281915 8.005215 9.163789 20 C 3.984060 7.639744 9.494780 4.771754 6.037817 21 C 4.701903 8.728086 10.849246 6.092872 7.028206 22 C 6.076149 9.956527 11.649954 6.981705 7.940535 23 C 6.766989 10.229367 11.238561 6.790035 7.993326 24 C 6.296934 9.322289 9.936200 5.633602 7.135444 25 C 4.981473 8.000719 8.994322 4.494833 6.110557 26 C 5.262451 2.376660 3.625666 2.355828 3.030440 27 C 6.423784 3.626213 2.347894 2.644805 3.670036 28 C 7.592826 4.080660 1.342358 4.030668 4.693696 29 C 7.835455 3.617979 2.350851 4.943756 5.173473 30 C 6.919286 2.344291 3.608545 4.795290 4.739002 31 C 5.598910 1.355888 4.067402 3.684256 3.705786 32 H 7.961967 6.960741 6.889151 4.786985 3.123184 33 H 6.801783 3.474912 5.006797 4.265302 2.137459 34 H 4.127729 4.785806 5.738136 0.975973 3.197854 35 H 2.839871 2.287034 6.227106 3.355820 4.122442 36 H 2.450606 7.241944 10.614105 6.056243 6.832615 37 H 4.426414 8.733724 11.373899 6.591741 7.273755 38 H 6.774360 10.817800 12.697299 8.002411 8.787254 39 H 7.122349 9.765777 9.780004 5.822503 7.467325 40 H 4.923444 7.382303 7.986520 3.646678 5.616077 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869116 4.506013 2.593669 5.987582 6.143197 43 H 7.357548 2.554524 4.508830 5.764843 5.471428 44 H 4.162522 2.314375 6.136071 3.360052 2.074263 45 H 3.483596 3.837115 6.773829 2.733711 2.039710 46 H 4.214566 4.653058 5.477043 2.615855 5.172952 47 H 3.469096 4.393880 6.577044 3.938321 5.960454 48 H 4.611250 3.474526 4.883864 3.352960 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415578 6.412243 0.000000 9 N 9.163862 11.233616 7.634467 0.000000 10 C 1.321539 1.358118 5.706464 9.917927 0.000000 11 C 2.204555 1.320292 5.657977 11.326269 2.085112 12 C 2.428804 3.601962 3.378022 10.060784 3.468266 13 C 3.305005 4.412884 2.977363 10.027332 4.294565 14 C 4.603502 5.899391 2.479622 10.055867 5.724202 15 C 5.738095 6.934032 3.173132 10.363672 6.781966 16 C 4.686624 6.418809 1.304024 8.895303 5.960067 17 C 5.988186 8.017796 2.306477 7.761527 7.304939 18 C 5.204296 7.341540 1.378436 6.864125 6.506955 19 C 8.225940 10.356610 6.488662 1.162745 9.065919 20 C 5.593336 7.834907 2.462649 5.394575 6.807644 21 C 6.496241 8.755435 3.732078 4.832575 7.665758 22 C 7.225825 9.476198 4.877388 3.510010 8.283389 23 C 7.165670 9.366136 5.090868 2.592474 8.126891 24 C 6.352750 8.506479 4.251782 3.512791 7.315829 25 C 5.516375 7.703252 2.870714 4.835625 6.616579 26 C 4.056717 4.393724 4.435153 11.367457 4.687823 27 C 4.439003 4.493813 5.194750 11.540802 4.816633 28 C 5.533274 5.086677 6.544342 12.856702 5.679717 29 C 6.226061 5.563267 7.216732 13.944087 6.361611 30 C 5.960511 5.478268 6.695687 13.811201 6.264114 31 C 4.944568 4.915293 5.369552 12.588759 5.478025 32 H 2.100172 2.150119 6.319126 9.605424 1.081645 33 H 3.233340 2.147391 6.160939 12.276290 3.145220 34 H 3.206452 4.975164 1.942033 8.178851 4.334230 35 H 5.083969 6.146749 3.322944 10.951600 6.147654 36 H 6.854845 8.906502 3.349886 7.715606 8.155460 37 H 6.854208 9.074249 4.072069 5.636175 8.050582 38 H 8.051644 10.284249 5.836267 3.489733 9.077103 39 H 6.624332 8.657035 4.892291 3.495330 7.464871 40 H 5.116411 7.191921 2.522980 5.650662 6.193144 41 H 4.220682 4.536693 4.938847 10.734990 4.603701 42 H 7.176387 6.293402 8.290120 14.946730 7.191808 43 H 6.756016 6.158015 7.454994 14.721717 7.036097 44 H 3.256077 3.965137 4.097907 10.996643 4.117077 45 H 2.505636 4.183676 2.765104 9.240763 3.738089 46 H 5.633488 6.950985 2.992139 9.638398 6.657040 47 H 6.632156 7.925060 3.468086 10.535682 7.739739 48 H 6.093886 6.953585 4.181060 11.328306 6.997158 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380768 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893155 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969385 2.523619 1.504073 2.481474 17 C 7.207555 4.788058 4.820375 3.915442 4.674772 18 C 6.663416 4.388048 4.275891 3.671875 4.348123 19 C 10.363200 8.982031 8.942456 8.924288 9.262595 20 C 7.374439 5.370972 5.290828 4.935188 5.478710 21 C 8.360762 6.411555 6.534548 6.147679 6.770327 22 C 9.239601 7.494099 7.602977 7.346220 7.885104 23 C 9.244082 7.690562 7.641197 7.546570 7.933396 24 C 8.359603 6.847499 6.610511 6.601117 6.869904 25 C 7.383606 5.647276 5.354012 5.238791 5.560073 26 C 3.315881 2.517345 1.524932 2.537688 2.999556 27 C 3.720879 3.583575 2.533517 3.623670 3.667295 28 C 4.394316 4.725593 3.809221 4.771753 4.661049 29 C 4.718634 5.085633 4.353148 5.125935 5.099756 30 C 4.399862 4.398147 3.851319 4.424139 4.640654 31 C 3.705009 3.113844 2.564702 3.126796 3.619004 32 H 3.129434 4.454286 5.221557 6.625901 7.631911 33 H 1.081144 2.864366 3.580397 4.879150 5.915462 34 H 4.344713 2.648710 1.923964 2.492210 3.091437 35 H 4.927430 2.742119 2.169523 1.093772 2.155367 36 H 8.127196 5.746374 5.879660 4.951701 5.673923 37 H 8.601311 6.559619 6.823085 6.313077 7.049338 38 H 10.075641 8.354282 8.564275 8.277803 8.865032 39 H 8.610416 7.307294 6.953793 7.077694 7.211277 40 H 6.835709 5.160743 4.637855 4.613587 4.786184 41 H 3.990226 3.820514 2.723188 3.863752 3.820307 42 H 5.551923 6.133626 5.436981 6.177052 6.064177 43 H 5.055983 5.079276 4.700473 5.098559 5.353198 44 H 2.734001 1.091549 2.188624 2.822702 4.232414 45 H 3.304061 1.091520 2.178086 2.726735 4.173004 46 H 6.061654 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723015 3.030479 2.503265 3.718677 1.402651 22 C 5.979326 4.407761 3.774787 2.452799 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543900 4.943375 3.764118 2.453887 2.424551 25 C 4.160129 3.762909 2.486297 3.720413 1.401997 26 C 3.865436 6.248526 5.762350 10.310596 6.773349 27 C 4.875122 7.242419 6.562525 10.548834 7.383017 28 C 6.130001 8.534819 7.915336 11.885298 8.763145 29 C 6.579082 8.991344 8.559666 12.932996 9.558444 30 C 5.873204 8.218326 7.969410 12.749337 9.103674 31 C 4.531130 6.856135 6.616176 11.506438 7.774181 32 H 6.739200 7.892372 7.007154 8.846643 7.095137 33 H 5.737074 7.636484 7.222891 11.284368 8.080427 34 H 2.451355 4.203044 3.188337 7.116476 3.797053 35 H 2.118917 4.261197 4.332078 9.806404 5.702900 36 H 3.492957 1.080457 2.214748 6.607007 2.939208 37 H 4.829259 2.744016 2.729614 4.584263 2.162367 38 H 6.867879 5.072472 4.649563 2.673110 3.408425 39 H 6.186136 5.882498 4.633886 2.675498 3.408149 40 H 3.779936 4.032006 2.685358 4.595206 2.151085 41 H 4.892653 7.141393 6.285172 9.786039 6.919143 42 H 7.643616 10.058198 9.636311 13.951343 10.629038 43 H 6.517488 8.776757 8.669513 13.641700 9.878477 44 H 3.392986 5.151528 5.020604 9.902083 6.142457 45 H 2.547955 3.918391 3.536908 8.147954 4.488105 46 H 2.767531 4.802918 4.192389 8.574539 5.087290 47 H 2.691522 4.483810 4.393683 9.426442 5.577419 48 H 3.436165 5.707982 5.404844 10.243102 6.527681 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044105 9.088135 9.048108 7.941207 6.728583 27 C 8.712930 9.623845 9.384616 8.164754 7.077440 28 C 10.096314 11.007793 10.744716 9.503112 8.439617 29 C 10.855142 11.866343 11.729834 10.542833 9.397980 30 C 10.334874 11.445729 11.471797 10.379189 9.145860 31 C 8.979936 10.114270 10.201101 9.160489 7.895946 32 H 7.857839 8.307041 8.049460 7.297297 6.790193 33 H 9.097096 10.058957 10.116466 9.211509 8.156632 34 H 5.123365 6.016247 5.864041 4.747885 3.558909 35 H 6.803956 8.074517 8.405415 7.547598 6.172034 36 H 2.933183 4.252976 5.274882 5.285307 4.288613 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084201 41 H 8.266567 9.062859 8.692448 7.421052 6.435019 42 H 11.932660 12.932966 12.767775 11.560254 10.437056 43 H 11.063168 12.226256 12.335521 11.288823 10.022825 44 H 7.105393 8.265383 8.581984 7.805188 6.567964 45 H 5.426036 6.531244 6.837130 6.119655 4.926655 46 H 6.445124 7.430908 7.308498 6.148855 4.919232 47 H 6.777127 7.930991 8.083293 7.115143 5.804331 48 H 7.833740 8.935997 8.936177 7.821957 6.540034 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662983 5.659342 6.498415 7.268847 7.272450 33 H 3.142702 3.632305 4.046985 4.067660 3.625135 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999062 5.054662 4.101400 36 H 7.302293 8.318355 9.605452 10.031006 9.213106 37 H 8.343068 9.152889 10.523007 11.167894 10.523257 38 H 10.065585 10.646671 12.032768 12.861862 12.395201 39 H 8.167400 8.206740 9.491413 10.623738 10.601604 40 H 5.910706 6.143550 7.483045 8.490359 8.330078 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732734 3.979117 4.917231 4.973657 4.041813 45 H 3.462085 4.492249 5.717550 6.138234 5.431568 46 H 3.323464 3.655328 4.737608 5.442784 5.225399 47 H 4.009568 4.729382 5.642827 5.963887 5.409973 48 H 2.667218 3.192921 3.930891 4.239361 3.851911 31 32 33 34 35 31 C 0.000000 32 H 6.520193 0.000000 33 H 3.129220 4.160563 0.000000 34 H 4.437011 4.965034 4.924311 0.000000 35 H 2.829780 7.123275 4.806226 3.493009 0.000000 36 H 7.853221 8.691313 8.563116 5.244604 5.204531 37 H 9.145343 8.307556 9.275672 5.649974 6.815989 38 H 11.047899 9.056150 10.900410 7.038784 8.943681 39 H 9.459595 7.360613 9.483786 5.034933 8.086724 40 H 7.139295 6.438290 7.566469 2.776316 5.629815 41 H 3.369205 5.305072 4.174132 3.167979 4.521602 42 H 3.390748 8.057228 4.834880 6.932912 6.062099 43 H 2.135870 8.064435 4.148550 6.558733 4.572884 44 H 2.799368 5.152823 2.701388 3.637385 2.573020 45 H 4.103265 4.585097 3.798313 2.551288 3.016214 46 H 4.249010 7.400536 6.235315 2.668206 3.062461 47 H 4.431188 8.584756 6.843715 3.903112 2.516864 48 H 3.068431 7.892880 5.739109 3.761154 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315925 0.000000 38 H 4.714943 2.459012 0.000000 39 H 6.299204 4.958233 4.302894 0.000000 40 H 4.759180 4.298849 4.957967 2.474824 0.000000 41 H 8.218410 8.817439 10.107319 7.361371 5.456714 42 H 11.093871 12.251153 13.933745 11.599961 9.509209 43 H 9.722000 11.168149 13.144413 11.563634 9.248782 44 H 6.043260 7.113481 9.072591 8.321488 6.124846 45 H 4.824390 5.521420 7.348697 6.694364 4.615293 46 H 5.814194 6.882556 8.457419 6.374094 4.037223 47 H 5.374108 6.966538 8.862220 7.532038 5.144473 48 H 6.704059 8.114120 9.926236 8.087113 5.700910 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973436 4.521665 0.000000 45 H 4.568171 7.197294 6.080686 1.773292 0.000000 46 H 3.496244 6.398238 6.060290 4.768122 4.402129 47 H 4.898807 6.878391 5.989542 4.921027 4.819253 48 H 3.556970 5.136670 4.548887 4.420031 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301958 0.0722032 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2732396642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000006 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 3 cycles NFock= 3 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 -0.000000066 -0.000000827 -0.000000702 2 9 0.000000049 -0.000000062 -0.000000061 3 9 0.000000809 0.000001251 0.000000515 4 8 0.000000135 0.000000299 0.000000205 5 7 -0.000000375 0.000000284 0.000000705 6 7 -0.000000593 0.000000234 0.000000506 7 7 -0.000000712 0.000000715 0.000001074 8 7 0.000000093 -0.000000343 -0.000000227 9 7 -0.000000272 -0.000000359 0.000000023 10 6 -0.000000671 0.000000419 0.000001130 11 6 -0.000000557 0.000000308 0.000000582 12 6 -0.000000344 0.000000118 0.000000274 13 6 0.000000194 -0.000000004 0.000000004 14 6 0.000000250 -0.000000091 -0.000000321 15 6 0.000000647 -0.000000041 -0.000000534 16 6 -0.000000074 -0.000000460 -0.000000452 17 6 -0.000000171 -0.000000944 -0.000000605 18 6 -0.000000093 -0.000000582 -0.000000462 19 6 -0.000000454 -0.000000231 -0.000000244 20 6 -0.000000140 -0.000000528 -0.000000434 21 6 -0.000000423 -0.000000787 -0.000000418 22 6 -0.000000467 -0.000000731 -0.000000308 23 6 -0.000000124 -0.000000488 -0.000000188 24 6 -0.000000036 -0.000000150 -0.000000103 25 6 -0.000000020 -0.000000188 -0.000000176 26 6 0.000000249 0.000000398 0.000000085 27 6 0.000000443 0.000000710 0.000000295 28 6 0.000000706 0.000000879 0.000000333 29 6 0.000000579 0.000000833 0.000000298 30 6 0.000000366 0.000000491 0.000000156 31 6 0.000000256 0.000000190 0.000000103 32 1 -0.000000769 0.000000630 0.000001177 33 1 -0.000000426 0.000000400 0.000000721 34 1 0.000000157 0.000000183 -0.000000054 35 1 0.000000161 -0.000000314 -0.000000396 36 1 -0.000000375 -0.000001127 -0.000000772 37 1 -0.000000583 -0.000001039 -0.000000499 38 1 -0.000000656 -0.000000933 -0.000000363 39 1 0.000000116 0.000000106 -0.000000030 40 1 0.000000218 -0.000000019 -0.000000146 41 1 0.000000508 0.000000794 0.000000316 42 1 0.000000718 0.000001004 0.000000354 43 1 0.000000342 0.000000394 0.000000086 44 1 -0.000000394 -0.000000165 0.000000163 45 1 -0.000000445 -0.000000247 0.000000094 46 1 0.000000728 0.000000122 -0.000000451 47 1 0.000000738 -0.000000229 -0.000000774 48 1 0.000000775 0.000000129 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001251 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000031 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 95 DE= -2.32D-11 DEPred=-2.93D-12 R= 7.91D+00 Trust test= 7.91D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00225 0.00247 0.00297 0.00353 0.00591 Eigenvalues --- 0.00798 0.00972 0.01416 0.01576 0.01627 Eigenvalues --- 0.01800 0.01889 0.02023 0.02067 0.02072 Eigenvalues --- 0.02129 0.02142 0.02170 0.02177 0.02190 Eigenvalues --- 0.02196 0.02204 0.02210 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02267 0.02305 0.02367 Eigenvalues --- 0.02415 0.02477 0.02573 0.03117 0.04427 Eigenvalues --- 0.04686 0.04875 0.05154 0.05410 0.05561 Eigenvalues --- 0.05604 0.05992 0.06472 0.06606 0.07198 Eigenvalues --- 0.07395 0.08296 0.08784 0.09653 0.12543 Eigenvalues --- 0.14985 0.15420 0.15841 0.15925 0.15978 Eigenvalues --- 0.15994 0.16002 0.16005 0.16009 0.16020 Eigenvalues --- 0.16099 0.16155 0.16259 0.16804 0.18689 Eigenvalues --- 0.19151 0.19714 0.21176 0.21873 0.22072 Eigenvalues --- 0.22170 0.22933 0.23091 0.23439 0.23748 Eigenvalues --- 0.23901 0.24272 0.24697 0.24844 0.24933 Eigenvalues --- 0.25065 0.25152 0.25263 0.25904 0.26778 Eigenvalues --- 0.27939 0.29315 0.29656 0.30795 0.31269 Eigenvalues --- 0.32194 0.33218 0.34149 0.34461 0.34545 Eigenvalues --- 0.34636 0.34716 0.34827 0.35077 0.35345 Eigenvalues --- 0.35420 0.35467 0.35473 0.35500 0.35529 Eigenvalues --- 0.35694 0.35916 0.36109 0.36281 0.36832 Eigenvalues --- 0.38484 0.39493 0.41379 0.42152 0.42484 Eigenvalues --- 0.42853 0.44432 0.45396 0.45730 0.46499 Eigenvalues --- 0.46816 0.46907 0.47306 0.47753 0.47987 Eigenvalues --- 0.48060 0.49325 0.50246 0.50717 0.51483 Eigenvalues --- 0.53185 0.53579 0.54367 0.55967 0.59172 Eigenvalues --- 0.63644 0.67823 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.27733903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25458672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 0.00000 0.00000 0.00000 0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 0.00000 0.00000 0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 -0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 -0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 -0.00000 0.00000 0.00000 0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 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0.00000 -3.12671 D102 0.01139 -0.00000 0.00000 0.00000 0.00000 0.01139 D103 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D105 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D106 3.12641 0.00000 0.00000 -0.00000 -0.00000 3.12641 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D109 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00385 -0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D115 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D116 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D117 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 -0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.741407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962258 7.976447 6.689522 2 9 0 -2.018754 10.803924 2.789794 3 9 0 2.369889 9.382480 -0.061245 4 8 0 1.086274 8.435721 4.455816 5 7 0 1.114162 11.200273 5.100157 6 7 0 2.096293 10.928748 5.985914 7 7 0 2.723697 12.599123 4.592849 8 7 0 -0.483930 7.381205 6.490539 9 7 0 3.759256 4.203560 11.984449 10 6 0 3.034997 11.792259 5.640010 11 6 0 1.507096 12.193449 4.279034 12 6 0 -0.113059 10.439067 5.103833 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348505 8.336360 4.371880 15 6 0 -1.354760 7.108756 3.451424 16 6 0 -1.468042 7.891200 5.803585 17 6 0 -2.180928 7.281023 8.049383 18 6 0 -0.860358 7.035508 7.770728 19 6 0 2.978639 4.687962 11.271731 20 6 0 0.126795 6.442310 8.683741 21 6 0 -0.106254 6.378162 10.065408 22 6 0 0.822673 5.802333 10.916472 23 6 0 2.016653 5.281956 10.396583 24 6 0 2.264939 5.349439 9.019035 25 6 0 1.326732 5.924638 8.176038 26 6 0 0.058433 9.651184 2.719119 27 6 0 1.176149 9.303334 1.958985 28 6 0 1.283453 9.733282 0.644814 29 6 0 0.309810 10.510778 0.036318 30 6 0 -0.809804 10.865624 0.782225 31 6 0 -0.914504 10.434893 2.094898 32 1 0 3.977126 11.845134 6.168738 33 1 0 0.882187 12.584828 3.488348 34 1 0 0.932556 8.015379 5.323115 35 1 0 -2.212064 8.964416 4.134919 36 1 0 -2.731009 7.073103 8.955787 37 1 0 -1.014173 6.798664 10.485694 38 1 0 0.635762 5.759846 11.984128 39 1 0 3.189477 4.948642 8.617323 40 1 0 1.514713 5.971240 7.109275 41 1 0 1.956929 8.699795 2.404497 42 1 0 0.428933 10.828490 -0.993376 43 1 0 -1.603650 11.471439 0.359216 44 1 0 -0.937713 11.093539 4.815576 45 1 0 -0.268805 10.114821 6.134378 46 1 0 -0.466712 6.498856 3.631502 47 1 0 -2.242597 6.497904 3.634928 48 1 0 -1.359722 7.414547 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908432 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646610 4.245612 4.790392 0.000000 5 N 5.434735 3.912804 5.614382 2.838785 0.000000 6 N 5.899160 5.211946 6.247714 3.094596 1.350138 7 N 7.622025 5.381877 5.668560 4.475919 2.191973 8 N 2.556564 5.269366 7.421270 2.778064 4.367189 9 N 9.351453 12.707946 13.185230 9.040814 10.165824 10 C 7.185330 5.885656 6.225248 4.057855 2.081225 11 C 6.600658 4.071883 5.242516 3.785349 1.347234 12 C 4.086178 3.019863 5.827472 2.423163 1.444133 13 C 4.035599 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879916 2.438251 3.846702 15 C 3.717824 3.812205 5.601934 2.954367 5.055136 16 C 1.739205 4.227314 7.165881 2.938965 4.255885 17 C 1.715608 6.332488 9.534586 4.992160 5.908982 18 C 2.544083 6.352365 8.791050 4.091285 5.326907 19 C 8.191766 11.589745 12.281914 8.005213 9.163776 20 C 3.984060 7.639743 9.494780 4.771754 6.037812 21 C 4.701902 8.728092 10.849254 6.092880 7.028221 22 C 6.076148 9.956532 11.649961 6.981711 7.940544 23 C 6.766989 10.229364 11.238560 6.790033 7.993316 24 C 6.296935 9.322279 9.936192 5.633591 7.135415 25 C 4.981474 8.000709 8.994314 4.494820 6.110528 26 C 5.262454 2.376660 3.625666 2.355828 3.030441 27 C 6.423786 3.626213 2.347894 2.644806 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693698 29 C 7.835457 3.617979 2.350851 4.943756 5.173475 30 C 6.919289 2.344291 3.608545 4.795290 4.739005 31 C 5.598913 1.355888 4.067402 3.684256 3.705789 32 H 7.961973 6.960745 6.889163 4.786986 3.123184 33 H 6.801797 3.474918 5.006786 4.265295 2.137459 34 H 4.127731 4.785805 5.738137 0.975973 3.197849 35 H 2.839871 2.287034 6.227107 3.355820 4.122441 36 H 2.450605 7.241948 10.614106 6.056246 6.832624 37 H 4.426413 8.733738 11.373913 6.591757 7.273787 38 H 6.774358 10.817808 12.697310 8.002422 8.787274 39 H 7.122350 9.765762 9.779989 5.822484 7.467281 40 H 4.923446 7.382286 7.986503 3.646652 5.616029 41 H 6.563770 4.514628 2.591617 2.244033 3.772164 42 H 8.869118 4.506013 2.593669 5.987582 6.143199 43 H 7.357551 2.554524 4.508830 5.764843 5.471430 44 H 4.162538 2.314373 6.136068 3.360052 2.074263 45 H 3.483607 3.837112 6.773829 2.733713 2.039710 46 H 4.214559 4.653055 5.477040 2.615856 5.172952 47 H 3.469084 4.393879 6.577043 3.938322 5.960453 48 H 4.611243 3.474522 4.883864 3.352962 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415570 6.412236 0.000000 9 N 9.163844 11.233593 7.634467 0.000000 10 C 1.321539 1.358118 5.706456 9.917903 0.000000 11 C 2.204555 1.320292 5.657971 11.326252 2.085113 12 C 2.428804 3.601962 3.378020 10.060778 3.468266 13 C 3.305005 4.412884 2.977362 10.027329 4.294566 14 C 4.603501 5.899391 2.479623 10.055867 5.724202 15 C 5.738096 6.934031 3.173137 10.363679 6.781967 16 C 4.686622 6.418809 1.304024 8.895303 5.960065 17 C 5.988190 8.017803 2.306476 7.761528 7.304943 18 C 5.204293 7.341538 1.378436 6.864125 6.506952 19 C 8.225923 10.356589 6.488661 1.162745 9.065896 20 C 5.593328 7.834899 2.462649 5.394576 6.807634 21 C 6.496254 8.755449 3.732080 4.832575 7.665771 22 C 7.225832 9.476205 4.877389 3.510010 8.283395 23 C 7.165655 9.366119 5.090868 2.592473 8.126872 24 C 6.352713 8.506439 4.251781 3.512791 7.315786 25 C 5.516338 7.703214 2.870712 4.835625 6.616538 26 C 4.056721 4.393727 4.435152 11.367455 4.687828 27 C 4.439008 4.493815 5.194750 11.540800 4.816639 28 C 5.533281 5.086682 6.544342 12.856701 5.679725 29 C 6.226067 5.563274 7.216732 13.944085 6.361620 30 C 5.960516 5.478275 6.695687 13.811199 6.264122 31 C 4.944572 4.915298 5.369551 12.588755 5.478031 32 H 2.100172 2.150119 6.319117 9.605395 1.081645 33 H 3.233340 2.147391 6.160935 12.276274 3.145220 34 H 3.206448 4.975157 1.942032 8.178849 4.334224 35 H 5.083967 6.146750 3.322943 10.951599 6.147654 36 H 6.854851 8.906511 3.349886 7.715608 8.155466 37 H 6.854241 9.074283 4.072072 5.636174 8.050616 38 H 8.051663 10.284269 5.836269 3.489733 9.077123 39 H 6.624277 8.656975 4.892288 3.495330 7.464807 40 H 5.116353 7.191862 2.522976 5.650662 6.193081 41 H 4.220687 4.536693 4.938847 10.734989 4.603706 42 H 7.176394 6.293409 8.290119 14.946728 7.191817 43 H 6.756021 6.158023 7.454993 14.721714 7.036104 44 H 3.256076 3.965137 4.097908 10.996638 4.117077 45 H 2.505635 4.183675 2.765101 9.240758 3.738089 46 H 5.633489 6.950983 2.992145 9.638408 6.657040 47 H 6.632156 7.925060 3.468090 10.535690 7.739739 48 H 6.093888 6.953587 4.181063 11.328314 6.997161 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380766 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893153 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969387 2.523620 1.504073 2.481474 17 C 7.207564 4.788067 4.820379 3.915442 4.674768 18 C 6.663416 4.388052 4.275893 3.671875 4.348124 19 C 10.363184 8.982025 8.942453 8.924288 9.262602 20 C 7.374434 5.370972 5.290828 4.935188 5.478713 21 C 8.360777 6.411570 6.534556 6.147682 6.770326 22 C 9.239610 7.494109 7.602983 7.346223 7.885106 23 C 9.244068 7.690558 7.641195 7.546570 7.933402 24 C 8.359570 6.847481 6.610500 6.601115 6.869913 25 C 7.383574 5.647257 5.354001 5.238790 5.560082 26 C 3.315880 2.517345 1.524932 2.537688 2.999554 27 C 3.720876 3.583575 2.533517 3.623669 3.667294 28 C 4.394313 4.725592 3.809221 4.771752 4.661048 29 C 4.718634 5.085633 4.353148 5.125934 5.099754 30 C 4.399865 4.398147 3.851319 4.424138 4.640652 31 C 3.705011 3.113843 2.564702 3.126795 3.619002 32 H 3.129434 4.454286 5.221559 6.625900 7.631912 33 H 1.081144 2.864366 3.580393 4.879149 5.915459 34 H 4.344706 2.648708 1.923963 2.492211 3.091440 35 H 4.927431 2.742118 2.169522 1.093772 2.155367 36 H 8.127207 5.746384 5.879664 4.951700 5.673918 37 H 8.601345 6.559647 6.823101 6.313082 7.049334 38 H 10.075662 8.354299 8.564285 8.277806 8.865031 39 H 8.610365 7.307265 6.953776 7.077690 7.211289 40 H 6.835657 5.160709 4.637833 4.613583 4.786199 41 H 3.990220 3.820514 2.723187 3.863752 3.820307 42 H 5.551923 6.133625 5.436981 6.177052 6.064175 43 H 5.055987 5.079276 4.700473 5.098558 5.353195 44 H 2.734002 1.091549 2.188624 2.822704 4.232415 45 H 3.304061 1.091520 2.178086 2.726733 4.173004 46 H 6.061650 4.221148 2.782394 2.168442 1.092262 47 H 6.849402 4.714381 3.515381 2.173113 1.093193 48 H 5.880343 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723017 3.030477 2.503265 3.718676 1.402651 22 C 5.979327 4.407759 3.774787 2.452799 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943377 3.764118 2.453886 2.424551 25 C 4.160128 3.762911 2.486297 3.720413 1.401997 26 C 3.865437 6.248529 5.762351 10.310593 6.773349 27 C 4.875122 7.242420 6.562526 10.548832 7.383017 28 C 6.130001 8.534820 7.915337 11.885297 8.763145 29 C 6.579082 8.991346 8.559666 12.932994 9.558444 30 C 5.873204 8.218328 7.969411 12.749334 9.103673 31 C 4.531130 6.856137 6.616177 11.506435 7.774180 32 H 6.739199 7.892374 7.007148 8.846617 7.095125 33 H 5.737076 7.636495 7.222893 11.284354 8.080424 34 H 2.451355 4.203046 3.188338 7.116473 3.797052 35 H 2.118916 4.261198 4.332078 9.806403 5.702899 36 H 3.492956 1.080457 2.214749 6.607009 2.939209 37 H 4.829263 2.744012 2.729615 4.584263 2.162367 38 H 6.867880 5.072470 4.649563 2.673110 3.408425 39 H 6.186134 5.882501 4.633886 2.675498 3.408149 40 H 3.779934 4.032010 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786037 6.919143 42 H 7.643616 10.058200 9.636311 13.951341 10.629038 43 H 6.517489 8.776759 8.669514 13.641698 9.878476 44 H 3.392991 5.151540 5.020609 9.902078 6.142459 45 H 2.547957 3.918401 3.536911 8.147950 4.488105 46 H 2.767531 4.802915 4.192391 8.574548 5.087295 47 H 2.691521 4.483803 4.393683 9.426450 5.577421 48 H 3.436165 5.707978 5.404845 10.243109 6.527684 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426007 1.401370 0.000000 25 C 2.414301 2.789087 2.412437 1.386265 0.000000 26 C 8.044113 9.088141 9.048107 7.941197 6.728573 27 C 8.712938 9.623852 9.384615 8.164745 7.077430 28 C 10.096322 11.007799 10.744715 9.503103 8.439608 29 C 10.855149 11.866348 11.729833 10.542824 9.397971 30 C 10.334881 11.445735 11.471795 10.379179 9.145851 31 C 8.979943 10.114275 10.201099 9.160479 7.895936 32 H 7.857851 8.307045 8.049437 7.297248 6.790149 33 H 9.097111 10.058966 10.116455 9.211479 8.156604 34 H 5.123373 6.016252 5.864039 4.747874 3.558897 35 H 6.803958 8.074519 8.405415 7.547596 6.172031 36 H 2.933179 4.252975 5.274884 5.285311 4.288617 37 H 1.085256 2.133600 3.390318 3.873490 3.402685 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873283 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143981 1.084201 41 H 8.266575 9.062866 8.692447 7.421042 6.435008 42 H 11.932667 12.932972 12.767774 11.560246 10.437048 43 H 11.063175 12.226261 12.335519 11.288814 10.022817 44 H 7.105409 8.265394 8.581982 7.805173 6.567949 45 H 5.426052 6.531256 6.837126 6.119638 4.926636 46 H 6.445125 7.430911 7.308506 6.148868 4.919246 47 H 6.777122 7.930989 8.083299 7.115157 5.804346 48 H 7.833741 8.936000 8.936183 7.821966 6.540043 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662989 5.659351 6.498426 7.268858 7.272459 33 H 3.142697 3.632295 4.046976 4.067654 3.625134 34 H 3.196989 3.610476 4.996080 5.879204 5.637321 35 H 2.762480 4.040982 4.999063 5.054662 4.101400 36 H 7.302295 8.318356 9.605453 10.031008 9.213108 37 H 8.343083 9.152904 10.523022 11.167908 10.523271 38 H 10.065596 10.646682 12.032778 12.861873 12.395211 39 H 8.167383 8.206723 9.491397 10.623723 10.601588 40 H 5.910686 6.143530 7.483028 8.490343 8.330062 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732732 3.979115 4.917229 4.973654 4.041810 45 H 3.462085 4.492249 5.717551 6.138233 5.431567 46 H 3.323461 3.655325 4.737605 5.442780 5.225395 47 H 4.009567 4.729381 5.642826 5.963886 5.409971 48 H 2.667217 3.192921 3.930890 4.239359 3.851908 31 32 33 34 35 31 C 0.000000 32 H 6.520200 0.000000 33 H 3.129220 4.160564 0.000000 34 H 4.437010 4.965029 4.924304 0.000000 35 H 2.829780 7.123274 4.806228 3.493009 0.000000 36 H 7.853224 8.691318 8.563129 5.244607 5.204530 37 H 9.145357 8.307589 9.275706 5.649989 6.815993 38 H 11.047908 9.056170 10.900431 7.038794 8.943683 39 H 9.459579 7.360541 9.483739 5.034916 8.086719 40 H 7.139277 6.438224 7.566422 2.776289 5.629810 41 H 3.369205 5.305080 4.174121 3.167979 4.521602 42 H 3.390748 8.057240 4.834875 6.932913 6.062099 43 H 2.135870 8.064444 4.148552 6.558733 4.572884 44 H 2.799365 5.152823 2.701391 3.637385 2.573020 45 H 4.103263 4.585095 3.798314 2.551288 3.016210 46 H 4.249007 7.400538 6.235309 2.668210 3.062461 47 H 4.431186 8.584756 6.843713 3.903115 2.516864 48 H 3.068428 7.892885 5.739105 3.761159 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315914 0.000000 38 H 4.714938 2.459011 0.000000 39 H 6.299210 4.958233 4.302894 0.000000 40 H 4.759187 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817454 10.107330 7.361354 5.456694 42 H 11.093873 12.251167 13.933756 11.599946 9.509193 43 H 9.722003 11.168163 13.144423 11.563619 9.248767 44 H 6.043274 7.113510 9.072610 8.321462 6.124818 45 H 4.824401 5.521451 7.348716 6.694336 4.615260 46 H 5.814190 6.882554 8.457420 6.374111 4.037243 47 H 5.374099 6.966526 8.862214 7.532059 5.144497 48 H 6.704055 8.114119 9.926237 8.087125 5.700922 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463436 5.973433 4.521662 0.000000 45 H 4.568172 7.197293 6.080684 1.773292 0.000000 46 H 3.496242 6.398235 6.060287 4.768122 4.402131 47 H 4.898807 6.878390 5.989541 4.921028 4.819252 48 H 3.556971 5.136668 4.548883 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2733840578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000009 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2863 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2794 366. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000093 -0.000000851 -0.000000672 2 9 0.000000004 -0.000000049 -0.000000079 3 9 0.000000829 0.000001245 0.000000512 4 8 0.000000177 0.000000261 0.000000177 5 7 -0.000000420 0.000000081 0.000000312 6 7 -0.000000556 0.000000255 0.000000979 7 7 -0.000000669 0.000000397 0.000000893 8 7 0.000000078 -0.000000298 -0.000000436 9 7 -0.000000376 -0.000000278 -0.000000076 10 6 -0.000000781 0.000000638 0.000000852 11 6 -0.000000395 0.000000792 0.000000995 12 6 -0.000000359 -0.000000170 0.000000190 13 6 0.000000051 0.000000139 0.000000074 14 6 0.000000221 -0.000000172 -0.000000287 15 6 0.000000663 -0.000000031 -0.000000530 16 6 0.000000101 -0.000000411 -0.000000429 17 6 -0.000000322 -0.000000868 -0.000000603 18 6 -0.000000208 -0.000000542 -0.000000525 19 6 -0.000000221 -0.000000410 -0.000000045 20 6 -0.000000233 -0.000000522 -0.000000285 21 6 -0.000000394 -0.000000801 -0.000000232 22 6 -0.000000428 -0.000000726 -0.000000338 23 6 -0.000000337 -0.000000374 -0.000000173 24 6 0.000000018 -0.000000191 -0.000000104 25 6 0.000000164 -0.000000291 -0.000000285 26 6 0.000000265 0.000000370 0.000000174 27 6 0.000000530 0.000000691 0.000000214 28 6 0.000000623 0.000000933 0.000000327 29 6 0.000000561 0.000000828 0.000000330 30 6 0.000000426 0.000000471 0.000000106 31 6 0.000000226 0.000000280 0.000000009 32 1 -0.000000820 0.000000590 0.000001156 33 1 -0.000000449 0.000000400 0.000000740 34 1 0.000000142 0.000000158 -0.000000023 35 1 0.000000154 -0.000000326 -0.000000401 36 1 -0.000000337 -0.000001150 -0.000000761 37 1 -0.000000570 -0.000001004 -0.000000522 38 1 -0.000000637 -0.000000912 -0.000000388 39 1 0.000000141 0.000000069 -0.000000045 40 1 0.000000192 -0.000000014 -0.000000228 41 1 0.000000541 0.000000774 0.000000331 42 1 0.000000712 0.000000992 0.000000384 43 1 0.000000349 0.000000380 0.000000107 44 1 -0.000000373 -0.000000142 0.000000165 45 1 -0.000000438 -0.000000217 0.000000157 46 1 0.000000733 0.000000107 -0.000000453 47 1 0.000000738 -0.000000223 -0.000000773 48 1 0.000000777 0.000000124 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001245 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000043 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 96 DE= -4.77D-11 DEPred=-3.74D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00219 0.00239 0.00294 0.00349 0.00617 Eigenvalues --- 0.00804 0.00971 0.01412 0.01576 0.01632 Eigenvalues --- 0.01800 0.01889 0.02022 0.02067 0.02071 Eigenvalues --- 0.02129 0.02142 0.02167 0.02177 0.02189 Eigenvalues --- 0.02195 0.02204 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02267 0.02308 0.02384 Eigenvalues --- 0.02431 0.02476 0.02590 0.03121 0.04465 Eigenvalues --- 0.04691 0.04870 0.05131 0.05393 0.05557 Eigenvalues --- 0.05609 0.05976 0.06479 0.06613 0.07281 Eigenvalues --- 0.07404 0.08290 0.08753 0.09661 0.12550 Eigenvalues --- 0.14791 0.15343 0.15870 0.15924 0.15976 Eigenvalues --- 0.15994 0.16000 0.16005 0.16008 0.16020 Eigenvalues --- 0.16093 0.16143 0.16237 0.16804 0.18639 Eigenvalues --- 0.19141 0.19882 0.21175 0.21849 0.22080 Eigenvalues --- 0.22265 0.22828 0.23074 0.23466 0.23746 Eigenvalues --- 0.23919 0.24532 0.24705 0.24854 0.24935 Eigenvalues --- 0.25060 0.25154 0.25288 0.25920 0.26889 Eigenvalues --- 0.27828 0.29276 0.29786 0.30881 0.31171 Eigenvalues --- 0.32236 0.33201 0.33969 0.34452 0.34538 Eigenvalues --- 0.34625 0.34715 0.34812 0.35025 0.35345 Eigenvalues --- 0.35420 0.35471 0.35476 0.35498 0.35529 Eigenvalues --- 0.35697 0.35915 0.36098 0.36259 0.36836 Eigenvalues --- 0.38491 0.39501 0.41381 0.42047 0.42505 Eigenvalues --- 0.42930 0.44527 0.45409 0.45964 0.46561 Eigenvalues --- 0.46754 0.46895 0.47002 0.47719 0.47986 Eigenvalues --- 0.48054 0.49306 0.50496 0.51011 0.51518 Eigenvalues --- 0.53255 0.53538 0.54355 0.55879 0.59118 Eigenvalues --- 0.63594 0.67894 1.26362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.24929448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19493877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 -0.00000 0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R23 2.89954 0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 -0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 0.00000 -0.00000 -0.00000 2.12080 A11 2.15017 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90212 A17 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.90841 -0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A27 1.94549 0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 -0.00000 0.00000 0.00000 0.00000 1.90311 A32 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 -0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 -0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 -0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 -0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A50 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 -0.00000 0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 -0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A57 2.09451 -0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 -0.00000 0.00000 -0.00000 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3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.439776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962248 7.976464 6.689526 2 9 0 -2.018758 10.803912 2.789787 3 9 0 2.369905 9.382497 -0.061235 4 8 0 1.086281 8.435728 4.455821 5 7 0 1.114145 11.200285 5.100157 6 7 0 2.096283 10.928767 5.985908 7 7 0 2.723662 12.599157 4.592850 8 7 0 -0.483926 7.381194 6.490535 9 7 0 3.759241 4.203523 11.984443 10 6 0 3.034976 11.792289 5.640004 11 6 0 1.507062 12.193473 4.279040 12 6 0 -0.113067 10.439066 5.103834 13 6 0 -0.055376 9.197374 4.170506 14 6 0 -1.348498 8.336351 4.371877 15 6 0 -1.354738 7.108745 3.451424 16 6 0 -1.468037 7.891196 5.803583 17 6 0 -2.180919 7.281042 8.049388 18 6 0 -0.860353 7.035511 7.770728 19 6 0 2.978628 4.687932 11.271726 20 6 0 0.126797 6.442306 8.683740 21 6 0 -0.106225 6.378214 10.065414 22 6 0 0.822698 5.802376 10.916477 23 6 0 2.016647 5.281935 10.396580 24 6 0 2.264906 5.349363 9.019024 25 6 0 1.326703 5.924571 8.176028 26 6 0 0.058438 9.651186 2.719121 27 6 0 1.176159 9.303343 1.958991 28 6 0 1.283465 9.733292 0.644820 29 6 0 0.309818 10.510780 0.036320 30 6 0 -0.809800 10.865618 0.782223 31 6 0 -0.914502 10.434888 2.094895 32 1 0 3.977108 11.845171 6.168727 33 1 0 0.882144 12.584851 3.488362 34 1 0 0.932561 8.015381 5.323116 35 1 0 -2.212060 8.964400 4.134910 36 1 0 -2.730996 7.073129 8.955796 37 1 0 -1.014118 6.798769 10.485705 38 1 0 0.635809 5.759934 11.984139 39 1 0 3.189420 4.948516 8.617306 40 1 0 1.514663 5.971132 7.109259 41 1 0 1.956942 8.699810 2.404506 42 1 0 0.428943 10.828492 -0.993374 43 1 0 -1.603650 11.471428 0.359211 44 1 0 -0.937728 11.093530 4.815579 45 1 0 -0.268810 10.114818 6.134379 46 1 0 -0.466687 6.498851 3.631510 47 1 0 -2.242573 6.497887 3.634924 48 1 0 -1.359695 7.414532 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908421 0.000000 3 F 8.716740 5.423017 0.000000 4 O 4.646606 4.245612 4.790392 0.000000 5 N 5.434712 3.912800 5.614379 2.838789 0.000000 6 N 5.899145 5.211942 6.247700 3.094594 1.350138 7 N 7.622002 5.381867 5.668558 4.475928 2.191973 8 N 2.556565 5.269368 7.421270 2.778067 4.367201 9 N 9.351452 12.707954 13.185233 9.040820 10.165855 10 C 7.185313 5.885649 6.225234 4.057857 2.081225 11 C 6.600632 4.071875 5.242526 3.785361 1.347234 12 C 4.086154 3.019865 5.827472 2.423163 1.444133 13 C 4.035590 2.888290 4.880972 1.401745 2.498737 14 C 2.846964 3.006844 5.879917 2.438251 3.846703 15 C 3.717839 3.812209 5.601936 2.954365 5.055137 16 C 1.739205 4.227313 7.165882 2.938965 4.255884 17 C 1.715609 6.332481 9.534585 4.992156 5.908966 18 C 2.544082 6.352363 8.791049 4.091283 5.326907 19 C 8.191764 11.589752 12.281917 8.005218 9.163804 20 C 3.984060 7.639744 9.494780 4.771755 6.037821 21 C 4.701903 8.728077 10.849237 6.092862 7.028190 22 C 6.076149 9.956521 11.649947 6.981697 7.940525 23 C 6.766988 10.229370 11.238562 6.790037 7.993339 24 C 6.296932 9.322299 9.936211 5.633616 7.135479 25 C 4.981471 8.000729 8.994333 4.494848 6.110591 26 C 5.262448 2.376660 3.625666 2.355828 3.030439 27 C 6.423783 3.626213 2.347894 2.644805 3.670036 28 C 7.592825 4.080660 1.342357 4.030668 4.693695 29 C 7.835453 3.617979 2.350851 4.943756 5.173471 30 C 6.919282 2.344291 3.608545 4.795290 4.739000 31 C 5.598905 1.355889 4.067402 3.684256 3.705785 32 H 7.961959 6.960738 6.889143 4.786986 3.123184 33 H 6.801767 3.474908 5.006810 4.265310 2.137459 34 H 4.127727 4.785807 5.738135 0.975973 3.197858 35 H 2.839870 2.287034 6.227105 3.355820 4.122442 36 H 2.450607 7.241940 10.614105 6.056241 6.832604 37 H 4.426415 8.733706 11.373882 6.591723 7.273718 38 H 6.774360 10.817789 12.697287 8.002398 8.787232 39 H 7.122347 9.765795 9.780023 5.822525 7.467377 40 H 4.923441 7.382321 7.986541 3.646709 5.616133 41 H 6.563768 4.514629 2.591617 2.244033 3.772164 42 H 8.869114 4.506013 2.593669 5.987581 6.143195 43 H 7.357544 2.554524 4.508830 5.764843 5.471426 44 H 4.162507 2.314376 6.136072 3.360052 2.074263 45 H 3.483584 3.837117 6.773828 2.733710 2.039711 46 H 4.214573 4.653060 5.477046 2.615854 5.172953 47 H 3.469109 4.393881 6.577044 3.938320 5.960454 48 H 4.611257 3.474529 4.883863 3.352957 5.265918 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415587 6.412252 0.000000 9 N 9.163883 11.233643 7.634467 0.000000 10 C 1.321539 1.358118 5.706473 9.917955 0.000000 11 C 2.204555 1.320292 5.657984 11.326290 2.085112 12 C 2.428805 3.601962 3.378026 10.060793 3.468266 13 C 3.305003 4.412885 2.977365 10.027336 4.294565 14 C 4.603503 5.899392 2.479622 10.055866 5.724203 15 C 5.738094 6.934033 3.173127 10.363663 6.781966 16 C 4.686626 6.418809 1.304024 8.895302 5.960069 17 C 5.988180 8.017788 2.306477 7.761526 7.304933 18 C 5.204298 7.341541 1.378436 6.864124 6.506959 19 C 8.225960 10.356634 6.488661 1.162745 9.065945 20 C 5.593344 7.834915 2.462649 5.394575 6.807654 21 C 6.496225 8.755418 3.732075 4.832575 7.665742 22 C 7.225815 9.476189 4.877386 3.510010 8.283381 23 C 7.165687 9.366156 5.090868 2.592474 8.126913 24 C 6.352792 8.506526 4.251784 3.512791 7.315878 25 C 5.516417 7.703295 2.870717 4.835625 6.616625 26 C 4.056714 4.393724 4.435154 11.367461 4.687820 27 C 4.438997 4.493814 5.194751 11.540805 4.816629 28 C 5.533269 5.086678 6.544343 12.856705 5.679712 29 C 6.226056 5.563265 7.216733 13.944090 6.361606 30 C 5.960507 5.478265 6.695688 13.811205 6.264109 31 C 4.944565 4.915290 5.369552 12.588762 5.478021 32 H 2.100172 2.150119 6.319136 9.605457 1.081645 33 H 3.233340 2.147390 6.160945 12.276308 3.145220 34 H 3.206456 4.975171 1.942034 8.178854 4.334236 35 H 5.083971 6.146749 3.322944 10.951601 6.147655 36 H 6.854838 8.906491 3.349886 7.715603 8.155451 37 H 6.854170 9.074207 4.072064 5.636175 8.050541 38 H 8.051621 10.284224 5.836264 3.489734 9.077079 39 H 6.624395 8.657106 4.892295 3.495329 7.464945 40 H 5.116478 7.191989 2.522985 5.650663 6.193217 41 H 4.220676 4.536696 4.938848 10.734993 4.603698 42 H 7.176382 6.293400 8.290120 14.946733 7.191802 43 H 6.756013 6.158011 7.454994 14.721721 7.036091 44 H 3.256078 3.965135 4.097909 10.996651 4.117077 45 H 2.505638 4.183676 2.765108 9.240771 3.738091 46 H 5.633486 6.950988 2.992132 9.638386 6.657041 47 H 6.632156 7.925062 3.468081 10.535671 7.739739 48 H 6.093883 6.953586 4.181055 11.328297 6.997156 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380770 1.554423 0.000000 14 C 4.800025 2.546264 1.566549 0.000000 15 C 5.893158 3.919597 2.562770 1.534369 0.000000 16 C 5.448398 2.969383 2.523619 1.504073 2.481474 17 C 7.207545 4.788049 4.820372 3.915443 4.674776 18 C 6.663416 4.388046 4.275890 3.671874 4.348122 19 C 10.363219 8.982038 8.942459 8.924287 9.262587 20 C 7.374445 5.370973 5.290829 4.935187 5.478706 21 C 8.360745 6.411540 6.534538 6.147675 6.770327 22 C 9.239591 7.494089 7.602969 7.346218 7.885102 23 C 9.244097 7.690568 7.641200 7.546569 7.933388 24 C 8.359642 6.847521 6.610523 6.601118 6.869892 25 C 7.383642 5.647298 5.354025 5.238793 5.560061 26 C 3.315884 2.517345 1.524932 2.537688 2.999557 27 C 3.720884 3.583575 2.533517 3.623670 3.667296 28 C 4.394320 4.725593 3.809221 4.771753 4.661050 29 C 4.718636 5.085634 4.353148 5.125935 5.099757 30 C 4.399861 4.398148 3.851319 4.424138 4.640656 31 C 3.705008 3.113844 2.564702 3.126796 3.619006 32 H 3.129434 4.454286 5.221556 6.625902 7.631910 33 H 1.081144 2.864366 3.580401 4.879151 5.915467 34 H 4.344721 2.648711 1.923964 2.492210 3.091433 35 H 4.927430 2.742121 2.169523 1.093772 2.155367 36 H 8.127183 5.746364 5.879656 4.951702 5.673929 37 H 8.601271 6.559587 6.823066 6.313071 7.049341 38 H 10.075617 8.354262 8.564263 8.277798 8.865032 39 H 8.610475 7.307328 6.953813 7.077697 7.211261 40 H 6.835769 5.160782 4.637880 4.613591 4.786166 41 H 3.990232 3.820513 2.723187 3.863752 3.820307 42 H 5.551924 6.133626 5.436981 6.177052 6.064179 43 H 5.055981 5.079277 4.700473 5.098558 5.353199 44 H 2.733999 1.091549 2.188624 2.822701 4.232414 45 H 3.304060 1.091520 2.178086 2.726736 4.173004 46 H 6.061659 4.221147 2.782395 2.168442 1.092262 47 H 6.849405 4.714380 3.515381 2.173113 1.093193 48 H 5.880347 4.242620 2.829504 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433954 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612760 5.701393 0.000000 20 C 3.596955 2.536027 1.469676 4.231836 0.000000 21 C 4.723013 3.030481 2.503265 3.718677 1.402651 22 C 5.979324 4.407762 3.774787 2.452799 2.424645 23 C 6.328260 5.208195 4.271680 1.429730 2.802108 24 C 5.543901 4.943373 3.764117 2.453886 2.424551 25 C 4.160130 3.762906 2.486296 3.720413 1.401997 26 C 3.865436 6.248524 5.762349 10.310599 6.773350 27 C 4.875122 7.242418 6.562525 10.548837 7.383018 28 C 6.130001 8.534818 7.915336 11.885300 8.763145 29 C 6.579081 8.991342 8.559665 12.932998 9.558444 30 C 5.873203 8.218323 7.969409 12.749340 9.103674 31 C 4.531129 6.856132 6.616175 11.506441 7.774181 32 H 6.739203 7.892367 7.007158 8.846674 7.095149 33 H 5.737073 7.636473 7.222890 11.284385 8.080431 34 H 2.451355 4.203043 3.188336 7.116478 3.797053 35 H 2.118917 4.261198 4.332078 9.806404 5.702900 36 H 3.492957 1.080458 2.214748 6.607004 2.939207 37 H 4.829255 2.744021 2.729613 4.584264 2.162366 38 H 6.867877 5.072474 4.649563 2.673110 3.408425 39 H 6.186138 5.882495 4.633886 2.675497 3.408149 40 H 3.779939 4.032001 2.685357 4.595207 2.151085 41 H 4.892654 7.141393 6.285171 9.786041 6.919143 42 H 7.643616 10.058197 9.636310 13.951345 10.629038 43 H 6.517487 8.776753 8.669512 13.641703 9.878477 44 H 3.392982 5.151516 5.020599 9.902089 6.142457 45 H 2.547954 3.918381 3.536905 8.147962 4.488105 46 H 2.767530 4.802922 4.192386 8.574528 5.087283 47 H 2.691523 4.483819 4.393683 9.426433 5.577415 48 H 3.436165 5.707986 5.404843 10.243094 6.527677 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401371 0.000000 25 C 2.414302 2.789088 2.412437 1.386265 0.000000 26 C 8.044096 9.088128 9.048110 7.941219 6.728595 27 C 8.712921 9.623838 9.384618 8.164765 7.077452 28 C 10.096305 11.007785 10.744717 9.503123 8.439628 29 C 10.855133 11.866336 11.729836 10.542844 9.397990 30 C 10.334866 11.445723 11.471799 10.379199 9.145871 31 C 8.979927 10.114264 10.201104 9.160499 7.895957 32 H 7.857824 8.307033 8.049485 7.297352 6.790243 33 H 9.097079 10.058946 10.116479 9.211544 8.156665 34 H 5.123356 6.016240 5.864043 4.747897 3.558924 35 H 6.803953 8.074516 8.405416 7.547601 6.172037 36 H 2.933187 4.252978 5.274879 5.285301 4.288607 37 H 1.085256 2.133601 3.390319 3.873490 3.402686 38 H 2.148114 1.084726 2.157670 3.407996 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396094 2.143982 1.084202 41 H 8.266558 9.062852 8.692449 7.421063 6.435031 42 H 11.932651 12.932959 12.767777 11.560264 10.437066 43 H 11.063159 12.226249 12.335523 11.288833 10.022835 44 H 7.105377 8.265372 8.581989 7.805208 6.567984 45 H 5.426019 6.531233 6.837136 6.119678 4.926679 46 H 6.445123 7.430904 7.308488 6.148839 4.919217 47 H 6.777132 7.930993 8.083284 7.115125 5.804314 48 H 7.833739 8.935994 8.936169 7.821946 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725071 2.396341 1.385496 32 H 5.662979 5.659336 6.498407 7.268839 7.272444 33 H 3.142708 3.632315 4.046996 4.067667 3.625138 34 H 3.196989 3.610475 4.996079 5.879204 5.637321 35 H 2.762480 4.040982 4.999061 5.054661 4.101399 36 H 7.302290 8.318353 9.605451 10.031004 9.213103 37 H 8.343050 9.152871 10.522990 11.167877 10.523239 38 H 10.065573 10.646658 12.032755 12.861850 12.395190 39 H 8.167419 8.206759 9.491432 10.623756 10.601622 40 H 5.910728 6.143573 7.483066 8.490378 8.330097 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732735 3.979118 4.917232 4.973659 4.041815 45 H 3.462085 4.492249 5.717550 6.138234 5.431569 46 H 3.323466 3.655331 4.737611 5.442787 5.225402 47 H 4.009568 4.729383 5.642828 5.963888 5.409973 48 H 2.667219 3.192920 3.930891 4.239362 3.851913 31 32 33 34 35 31 C 0.000000 32 H 6.520188 0.000000 33 H 3.129222 4.160563 0.000000 34 H 4.437011 4.965039 4.924319 0.000000 35 H 2.829779 7.123276 4.806225 3.493010 0.000000 36 H 7.853218 8.691306 8.563101 5.244602 5.204531 37 H 9.145325 8.307515 9.275633 5.649958 6.815983 38 H 11.047887 9.056126 10.900386 7.038773 8.943678 39 H 9.459613 7.360696 9.483839 5.034953 8.086729 40 H 7.139314 6.438368 7.566523 2.776348 5.629820 41 H 3.369205 5.305066 4.174144 3.167978 4.521602 42 H 3.390748 8.057220 4.834888 6.932912 6.062098 43 H 2.135870 8.064429 4.148550 6.558733 4.572883 44 H 2.799369 5.152824 2.701385 3.637386 2.573020 45 H 4.103266 4.585098 3.798311 2.551289 3.016217 46 H 4.249013 7.400536 6.235322 2.668201 3.062461 47 H 4.431189 8.584756 6.843717 3.903109 2.516863 48 H 3.068433 7.892877 5.739114 3.761150 2.475950 36 37 38 39 40 36 H 0.000000 37 H 2.315937 0.000000 38 H 4.714947 2.459013 0.000000 39 H 6.299197 4.958233 4.302894 0.000000 40 H 4.759172 4.298849 4.957968 2.474824 0.000000 41 H 8.218410 8.817422 10.107306 7.361392 5.456739 42 H 11.093870 12.251136 13.933733 11.599979 9.509227 43 H 9.721997 11.168132 13.144402 11.563651 9.248799 44 H 6.043247 7.113448 9.072571 8.321519 6.124881 45 H 4.824378 5.521386 7.348677 6.694398 4.615334 46 H 5.814199 6.882559 8.457418 6.374074 4.037199 47 H 5.374118 6.966551 8.862227 7.532014 5.144444 48 H 6.704065 8.114122 9.926235 8.087099 5.700894 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463438 5.973438 4.521667 0.000000 45 H 4.568170 7.197295 6.080687 1.773292 0.000000 46 H 3.496247 6.398242 6.060293 4.768121 4.402128 47 H 4.898808 6.878392 5.989543 4.921026 4.819254 48 H 3.556968 5.136671 4.548889 4.420032 4.733868 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301959 0.0722031 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2730457798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1369. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2845 2415. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000043 -0.000000827 -0.000000675 2 9 0.000000071 -0.000000071 -0.000000058 3 9 0.000000824 0.000001242 0.000000510 4 8 0.000000176 0.000000306 0.000000173 5 7 -0.000000460 0.000000306 0.000000829 6 7 -0.000000592 0.000000168 0.000000471 7 7 -0.000000662 0.000000731 0.000001266 8 7 0.000000139 -0.000000328 -0.000000252 9 7 -0.000000289 -0.000000337 0.000000007 10 6 -0.000000687 0.000000533 0.000000975 11 6 -0.000000407 0.000000203 0.000000482 12 6 -0.000000391 0.000000182 0.000000299 13 6 0.000000178 -0.000000111 -0.000000048 14 6 0.000000235 -0.000000088 -0.000000343 15 6 0.000000625 0.000000000 -0.000000543 16 6 -0.000000063 -0.000000452 -0.000000420 17 6 -0.000000227 -0.000000947 -0.000000632 18 6 -0.000000107 -0.000000575 -0.000000446 19 6 -0.000000389 -0.000000280 -0.000000181 20 6 -0.000000129 -0.000000535 -0.000000429 21 6 -0.000000427 -0.000000807 -0.000000388 22 6 -0.000000541 -0.000000709 -0.000000302 23 6 -0.000000134 -0.000000480 -0.000000234 24 6 0.000000030 -0.000000169 -0.000000074 25 6 -0.000000055 -0.000000131 -0.000000206 26 6 0.000000212 0.000000426 0.000000095 27 6 0.000000466 0.000000711 0.000000273 28 6 0.000000696 0.000000883 0.000000353 29 6 0.000000578 0.000000833 0.000000302 30 6 0.000000369 0.000000497 0.000000148 31 6 0.000000242 0.000000191 0.000000119 32 1 -0.000000810 0.000000615 0.000001168 33 1 -0.000000472 0.000000406 0.000000686 34 1 0.000000138 0.000000159 0.000000002 35 1 0.000000171 -0.000000296 -0.000000390 36 1 -0.000000386 -0.000001104 -0.000000805 37 1 -0.000000567 -0.000001070 -0.000000496 38 1 -0.000000656 -0.000000935 -0.000000352 39 1 0.000000131 0.000000105 -0.000000047 40 1 0.000000235 -0.000000026 -0.000000150 41 1 0.000000505 0.000000786 0.000000308 42 1 0.000000710 0.000001009 0.000000348 43 1 0.000000346 0.000000396 0.000000078 44 1 -0.000000416 -0.000000159 0.000000172 45 1 -0.000000426 -0.000000259 0.000000097 46 1 0.000000747 0.000000106 -0.000000441 47 1 0.000000744 -0.000000227 -0.000000774 48 1 0.000000769 0.000000131 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000041 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 97 DE= 5.87D-11 DEPred=-1.44D-11 R=-4.07D+00 Trust test=-4.07D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00227 0.00249 0.00297 0.00351 0.00605 Eigenvalues --- 0.00800 0.00973 0.01412 0.01578 0.01628 Eigenvalues --- 0.01800 0.01888 0.02025 0.02067 0.02072 Eigenvalues --- 0.02129 0.02143 0.02170 0.02177 0.02190 Eigenvalues --- 0.02196 0.02203 0.02210 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02267 0.02307 0.02378 Eigenvalues --- 0.02417 0.02477 0.02592 0.03125 0.04445 Eigenvalues --- 0.04686 0.04862 0.05159 0.05406 0.05559 Eigenvalues --- 0.05606 0.05994 0.06478 0.06603 0.07247 Eigenvalues --- 0.07401 0.08294 0.08780 0.09658 0.12535 Eigenvalues --- 0.14968 0.15414 0.15846 0.15923 0.15976 Eigenvalues --- 0.15994 0.16001 0.16005 0.16008 0.16020 Eigenvalues --- 0.16097 0.16144 0.16257 0.16806 0.18690 Eigenvalues --- 0.19153 0.19802 0.21189 0.21941 0.22104 Eigenvalues --- 0.22228 0.22930 0.23080 0.23435 0.23740 Eigenvalues --- 0.23914 0.24426 0.24699 0.24837 0.24937 Eigenvalues --- 0.25056 0.25153 0.25265 0.25912 0.26799 Eigenvalues --- 0.27896 0.29307 0.29721 0.30833 0.31310 Eigenvalues --- 0.32188 0.33212 0.34053 0.34464 0.34542 Eigenvalues --- 0.34629 0.34710 0.34819 0.35090 0.35346 Eigenvalues --- 0.35420 0.35471 0.35473 0.35501 0.35530 Eigenvalues --- 0.35695 0.35917 0.36107 0.36254 0.36831 Eigenvalues --- 0.38438 0.39498 0.41359 0.42059 0.42503 Eigenvalues --- 0.42897 0.44475 0.45405 0.45857 0.46518 Eigenvalues --- 0.46808 0.46907 0.47308 0.47752 0.47984 Eigenvalues --- 0.48068 0.49300 0.50613 0.50643 0.51547 Eigenvalues --- 0.53198 0.53586 0.54347 0.55953 0.59150 Eigenvalues --- 0.63633 0.67720 1.26360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.03623963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27370142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R5 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64891 R6 1.84432 -0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 0.00000 0.00000 0.00000 0.00000 2.54590 R9 2.72902 -0.00000 0.00000 -0.00000 -0.00000 2.72901 R10 2.49735 -0.00000 0.00000 0.00000 0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 0.00000 0.00000 0.00000 0.00000 2.19727 R16 2.04401 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2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 0.00000 0.00000 0.00000 0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 0.00000 0.00000 0.00000 0.00000 1.56342 A2 1.86149 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.125870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962262 7.976441 6.689521 2 9 0 -2.018754 10.803927 2.789794 3 9 0 2.369886 9.382477 -0.061246 4 8 0 1.086272 8.435718 4.455815 5 7 0 1.114166 11.200269 5.100157 6 7 0 2.096294 10.928743 5.985916 7 7 0 2.723705 12.599115 4.592851 8 7 0 -0.483931 7.381207 6.490540 9 7 0 3.759261 4.203571 11.984450 10 6 0 3.035001 11.792251 5.640014 11 6 0 1.507104 12.193442 4.279032 12 6 0 -0.113057 10.439067 5.103832 13 6 0 -0.055380 9.197373 4.170504 14 6 0 -1.348508 8.336362 4.371881 15 6 0 -1.354766 7.108759 3.451424 16 6 0 -1.468045 7.891201 5.803585 17 6 0 -2.180931 7.281018 8.049381 18 6 0 -0.860360 7.035507 7.770727 19 6 0 2.978643 4.687971 11.271731 20 6 0 0.126794 6.442311 8.683741 21 6 0 -0.106259 6.378152 10.065407 22 6 0 0.822669 5.802325 10.916470 23 6 0 2.016656 5.281961 10.396583 24 6 0 2.264946 5.349455 9.019036 25 6 0 1.326737 5.924652 8.176040 26 6 0 0.058432 9.651184 2.719119 27 6 0 1.176146 9.303332 1.958984 28 6 0 1.283451 9.733281 0.644813 29 6 0 0.309809 10.510778 0.036318 30 6 0 -0.809804 10.865625 0.782226 31 6 0 -0.914504 10.434895 2.094898 32 1 0 3.977129 11.845125 6.168744 33 1 0 0.882198 12.584821 3.488345 34 1 0 0.932553 8.015378 5.323114 35 1 0 -2.212065 8.964420 4.134921 36 1 0 -2.731012 7.073095 8.955784 37 1 0 -1.014184 6.798644 10.485692 38 1 0 0.635755 5.759830 11.984126 39 1 0 3.189489 4.948668 8.617325 40 1 0 1.514723 5.971261 7.109277 41 1 0 1.956926 8.699792 2.404496 42 1 0 0.428933 10.828490 -0.993376 43 1 0 -1.603649 11.471443 0.359217 44 1 0 -0.937710 11.093541 4.815575 45 1 0 -0.268805 10.114821 6.134377 46 1 0 -0.466718 6.498857 3.631500 47 1 0 -2.242604 6.497907 3.634928 48 1 0 -1.359730 7.414550 2.402365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908436 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646611 4.245612 4.790392 0.000000 5 N 5.434740 3.912806 5.614381 2.838783 0.000000 6 N 5.899163 5.211948 6.247717 3.094596 1.350137 7 N 7.622031 5.381880 5.668560 4.475917 2.191973 8 N 2.556564 5.269365 7.421270 2.778063 4.367186 9 N 9.351454 12.707944 13.185227 9.040812 10.165814 10 C 7.185334 5.885659 6.225251 4.057854 2.081225 11 C 6.600665 4.071887 5.242512 3.785345 1.347234 12 C 4.086184 3.019863 5.827471 2.423163 1.444133 13 C 4.035601 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717820 3.812204 5.601935 2.954368 5.055136 16 C 1.739204 4.227315 7.165882 2.938965 4.255885 17 C 1.715608 6.332491 9.534586 4.992160 5.908986 18 C 2.544083 6.352366 8.791050 4.091284 5.326907 19 C 8.191766 11.589743 12.281911 8.005210 9.163767 20 C 3.984060 7.639743 9.494779 4.771753 6.037809 21 C 4.701902 8.728096 10.849256 6.092883 7.028225 22 C 6.076148 9.956534 11.649962 6.981712 7.940545 23 C 6.766990 10.229363 11.238558 6.790031 7.993308 24 C 6.296936 9.322275 9.936186 5.633585 7.135400 25 C 4.981475 8.000705 8.994309 4.494814 6.110513 26 C 5.262456 2.376660 3.625666 2.355828 3.030442 27 C 6.423787 3.626213 2.347894 2.644806 3.670038 28 C 7.592829 4.080660 1.342357 4.030668 4.693698 29 C 7.835459 3.617979 2.350851 4.943756 5.173476 30 C 6.919291 2.344291 3.608545 4.795290 4.739006 31 C 5.598916 1.355889 4.067402 3.684256 3.705790 32 H 7.961976 6.960748 6.889169 4.786986 3.123184 33 H 6.801806 3.474922 5.006777 4.265290 2.137459 34 H 4.127731 4.785805 5.738137 0.975973 3.197846 35 H 2.839872 2.287033 6.227108 3.355820 4.122441 36 H 2.450605 7.241951 10.614106 6.056247 6.832629 37 H 4.426413 8.733744 11.373918 6.591763 7.273799 38 H 6.774358 10.817812 12.697313 8.002425 8.787279 39 H 7.122351 9.765755 9.779980 5.822474 7.467258 40 H 4.923447 7.382280 7.986495 3.646640 5.616006 41 H 6.563770 4.514628 2.591617 2.244033 3.772163 42 H 8.869120 4.506013 2.593669 5.987582 6.143200 43 H 7.357555 2.554525 4.508830 5.764843 5.471432 44 H 4.162546 2.314373 6.136067 3.360052 2.074264 45 H 3.483613 3.837111 6.773829 2.733713 2.039710 46 H 4.214556 4.653053 5.477039 2.615857 5.172951 47 H 3.469078 4.393878 6.577044 3.938322 5.960453 48 H 4.611240 3.474520 4.883866 3.352964 5.265919 6 7 8 9 10 6 N 0.000000 7 N 2.263717 0.000000 8 N 4.415566 6.412232 0.000000 9 N 9.163831 11.233577 7.634467 0.000000 10 C 1.321539 1.358118 5.706451 9.917886 0.000000 11 C 2.204554 1.320292 5.657967 11.326239 2.085113 12 C 2.428804 3.601962 3.378019 10.060773 3.468266 13 C 3.305006 4.412884 2.977361 10.027326 4.294567 14 C 4.603500 5.899391 2.479623 10.055867 5.724202 15 C 5.738096 6.934031 3.173139 10.363683 6.781967 16 C 4.686621 6.418808 1.304024 8.895303 5.960064 17 C 5.988192 8.017806 2.306476 7.761528 7.304945 18 C 5.204290 7.341536 1.378437 6.864125 6.506949 19 C 8.225911 10.356574 6.488662 1.162745 9.065881 20 C 5.593323 7.834893 2.462649 5.394576 6.807628 21 C 6.496257 8.755452 3.732081 4.832575 7.665773 22 C 7.225832 9.476204 4.877390 3.510010 8.283394 23 C 7.165645 9.366107 5.090868 2.592473 8.126859 24 C 6.352693 8.506417 4.251780 3.512791 7.315763 25 C 5.516320 7.703195 2.870711 4.835626 6.616518 26 C 4.056723 4.393728 4.435151 11.367452 4.687831 27 C 4.439011 4.493815 5.194749 11.540797 4.816642 28 C 5.533284 5.086683 6.544342 12.856698 5.679728 29 C 6.226070 5.563276 7.216732 13.944082 6.361623 30 C 5.960519 5.478279 6.695686 13.811196 6.264125 31 C 4.944574 4.915301 5.369550 12.588753 5.478034 32 H 2.100172 2.150119 6.319112 9.605375 1.081645 33 H 3.233340 2.147391 6.160932 12.276263 3.145220 34 H 3.206446 4.975154 1.942030 8.178847 4.334222 35 H 5.083966 6.146750 3.322943 10.951599 6.147653 36 H 6.854854 8.906516 3.349886 7.715609 8.155469 37 H 6.854252 9.074296 4.072074 5.636174 8.050627 38 H 8.051668 10.284274 5.836270 3.489733 9.077127 39 H 6.624250 8.656944 4.892287 3.495331 7.464775 40 H 5.116326 7.191834 2.522975 5.650662 6.193052 41 H 4.220690 4.536691 4.938846 10.734986 4.603708 42 H 7.176396 6.293411 8.290119 14.946725 7.191821 43 H 6.756023 6.158027 7.454993 14.721712 7.036108 44 H 3.256076 3.965138 4.097907 10.996635 4.117077 45 H 2.505634 4.183675 2.765100 9.240754 3.738088 46 H 5.633489 6.950981 2.992148 9.638413 6.657040 47 H 6.632156 7.925060 3.468093 10.535695 7.739739 48 H 6.093890 6.953588 4.181065 11.328318 6.997163 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380764 1.554423 0.000000 14 C 4.800022 2.546264 1.566548 0.000000 15 C 5.893152 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969388 2.523620 1.504073 2.481474 17 C 7.207569 4.788072 4.820380 3.915442 4.674766 18 C 6.663416 4.388053 4.275893 3.671876 4.348125 19 C 10.363173 8.982020 8.942450 8.924289 9.262606 20 C 7.374430 5.370971 5.290827 4.935188 5.478715 21 C 8.360781 6.411575 6.534559 6.147683 6.770327 22 C 9.239611 7.494112 7.602984 7.346224 7.885107 23 C 9.244059 7.690554 7.641193 7.546571 7.933405 24 C 8.359552 6.847472 6.610495 6.601115 6.869918 25 C 7.383558 5.647248 5.353995 5.238789 5.560087 26 C 3.315880 2.517345 1.524932 2.537688 2.999554 27 C 3.720873 3.583575 2.533517 3.623670 3.667294 28 C 4.394310 4.725592 3.809221 4.771753 4.661048 29 C 4.718633 5.085632 4.353148 5.125935 5.099754 30 C 4.399866 4.398146 3.851319 4.424138 4.640651 31 C 3.705013 3.113843 2.564702 3.126796 3.619001 32 H 3.129434 4.454286 5.221560 6.625900 7.631914 33 H 1.081144 2.864366 3.580391 4.879149 5.915456 34 H 4.344702 2.648708 1.923963 2.492211 3.091442 35 H 4.927431 2.742117 2.169522 1.093772 2.155367 36 H 8.127213 5.746389 5.879666 4.951700 5.673915 37 H 8.601358 6.559658 6.823107 6.313085 7.049333 38 H 10.075667 8.354305 8.564289 8.277807 8.865032 39 H 8.610340 7.307251 6.953767 7.077689 7.211296 40 H 6.835633 5.160694 4.637823 4.613581 4.786206 41 H 3.990215 3.820513 2.723187 3.863752 3.820307 42 H 5.551922 6.133625 5.436981 6.177053 6.064175 43 H 5.055989 5.079275 4.700473 5.098559 5.353195 44 H 2.734003 1.091549 2.188624 2.822704 4.232415 45 H 3.304062 1.091520 2.178086 2.726732 4.173004 46 H 6.061647 4.221148 2.782393 2.168442 1.092262 47 H 6.849401 4.714381 3.515381 2.173113 1.093193 48 H 5.880342 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612763 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231837 0.000000 21 C 4.723017 3.030477 2.503265 3.718676 1.402651 22 C 5.979328 4.407759 3.774787 2.452799 2.424645 23 C 6.328261 5.208197 4.271681 1.429730 2.802109 24 C 5.543899 4.943378 3.764118 2.453887 2.424552 25 C 4.160127 3.762912 2.486297 3.720413 1.401997 26 C 3.865437 6.248530 5.762351 10.310591 6.773349 27 C 4.875123 7.242421 6.562526 10.548830 7.383017 28 C 6.130002 8.534821 7.915337 11.885294 8.763144 29 C 6.579082 8.991347 8.559667 12.932991 9.558443 30 C 5.873205 8.218330 7.969411 12.749332 9.103673 31 C 4.531131 6.856139 6.616178 11.506433 7.774180 32 H 6.739197 7.892375 7.007144 8.846599 7.095117 33 H 5.737077 7.636501 7.222893 11.284344 8.080421 34 H 2.451355 4.203046 3.188337 7.116471 3.797051 35 H 2.118916 4.261198 4.332078 9.806402 5.702899 36 H 3.492956 1.080457 2.214749 6.607011 2.939210 37 H 4.829264 2.744011 2.729615 4.584263 2.162367 38 H 6.867881 5.072469 4.649563 2.673110 3.408425 39 H 6.186134 5.882502 4.633886 2.675498 3.408149 40 H 3.779934 4.032011 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285172 9.786034 6.919141 42 H 7.643617 10.058201 9.636312 13.951339 10.629038 43 H 6.517490 8.776762 8.669515 13.641696 9.878477 44 H 3.392993 5.151547 5.020612 9.902075 6.142460 45 H 2.547957 3.918406 3.536913 8.147946 4.488104 46 H 2.767532 4.802913 4.192392 8.574553 5.087298 47 H 2.691520 4.483800 4.393683 9.426455 5.577423 48 H 3.436165 5.707976 5.404846 10.243113 6.527686 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426007 1.401370 0.000000 25 C 2.414301 2.789087 2.412437 1.386265 0.000000 26 C 8.044116 9.088143 9.048105 7.941192 6.728568 27 C 8.712940 9.623853 9.384613 8.164739 7.077425 28 C 10.096324 11.007800 10.744712 9.503098 8.439603 29 C 10.855152 11.866350 11.729831 10.542819 9.397966 30 C 10.334884 11.445737 11.471793 10.379175 9.145847 31 C 8.979946 10.114277 10.201098 9.160474 7.895932 32 H 7.857851 8.307042 8.049422 7.297223 6.790126 33 H 9.097116 10.058968 10.116447 9.211463 8.156589 34 H 5.123375 6.016253 5.864037 4.747868 3.558890 35 H 6.803959 8.074519 8.405415 7.547594 6.172030 36 H 2.933178 4.252975 5.274885 5.285313 4.288620 37 H 1.085256 2.133600 3.390318 3.873489 3.402685 38 H 2.148113 1.084726 2.157670 3.407995 3.873776 39 H 3.873283 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143981 1.084201 41 H 8.266577 9.062867 8.692444 7.421036 6.435002 42 H 11.932670 12.932973 12.767772 11.560241 10.437043 43 H 11.063178 12.226263 12.335518 11.288810 10.022813 44 H 7.105415 8.265398 8.581980 7.805166 6.567942 45 H 5.426058 6.531259 6.837124 6.119629 4.926628 46 H 6.445127 7.430913 7.308511 6.148875 4.919252 47 H 6.777120 7.930989 8.083303 7.115165 5.804353 48 H 7.833742 8.936001 8.936187 7.821971 6.540048 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386873 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662992 5.659355 6.498431 7.268863 7.272464 33 H 3.142694 3.632288 4.046969 4.067649 3.625132 34 H 3.196989 3.610476 4.996081 5.879205 5.637321 35 H 2.762481 4.040983 4.999064 5.054663 4.101401 36 H 7.302297 8.318357 9.605454 10.031009 9.213110 37 H 8.343090 9.152910 10.523028 11.167914 10.523277 38 H 10.065599 10.646685 12.032782 12.861876 12.395215 39 H 8.167375 8.206714 9.491388 10.623714 10.601581 40 H 5.910677 6.143521 7.483019 8.490335 8.330055 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732732 3.979114 4.917227 4.973652 4.041809 45 H 3.462085 4.492250 5.717551 6.138233 5.431566 46 H 3.323460 3.655324 4.737603 5.442778 5.225393 47 H 4.009567 4.729382 5.642827 5.963887 5.409971 48 H 2.667217 3.192922 3.930891 4.239359 3.851907 31 32 33 34 35 31 C 0.000000 32 H 6.520203 0.000000 33 H 3.129220 4.160564 0.000000 34 H 4.437011 4.965027 4.924299 0.000000 35 H 2.829780 7.123274 4.806229 3.493009 0.000000 36 H 7.853226 8.691319 8.563137 5.244607 5.204531 37 H 9.145364 8.307599 9.275719 5.649994 6.815995 38 H 11.047912 9.056172 10.900437 7.038797 8.943684 39 H 9.459572 7.360506 9.483716 5.034908 8.086717 40 H 7.139270 6.438193 7.566400 2.776277 5.629809 41 H 3.369205 5.305083 4.174113 3.167980 4.521602 42 H 3.390748 8.057246 4.834870 6.932913 6.062100 43 H 2.135870 8.064449 4.148553 6.558733 4.572885 44 H 2.799364 5.152823 2.701392 3.637385 2.573020 45 H 4.103263 4.585095 3.798315 2.551288 3.016208 46 H 4.249005 7.400539 6.235305 2.668212 3.062461 47 H 4.431186 8.584757 6.843712 3.903116 2.516865 48 H 3.068427 7.892887 5.739102 3.761161 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315910 0.000000 38 H 4.714937 2.459011 0.000000 39 H 6.299213 4.958233 4.302894 0.000000 40 H 4.759191 4.298849 4.957967 2.474822 0.000000 41 H 8.218412 8.817459 10.107333 7.361344 5.456683 42 H 11.093874 12.251173 13.933759 11.599938 9.509185 43 H 9.722005 11.168170 13.144427 11.563612 9.248760 44 H 6.043282 7.113523 9.072617 8.321450 6.124806 45 H 4.824407 5.521463 7.348723 6.694323 4.615245 46 H 5.814188 6.882554 8.457421 6.374119 4.037252 47 H 5.374095 6.966521 8.862212 7.532068 5.144508 48 H 6.704052 8.114118 9.926238 8.087131 5.700929 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463435 5.973431 4.521661 0.000000 45 H 4.568172 7.197293 6.080683 1.773292 0.000000 46 H 3.496241 6.398233 6.060285 4.768122 4.402131 47 H 4.898807 6.878391 5.989541 4.921029 4.819252 48 H 3.556973 5.136668 4.548882 4.420029 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301956 0.0722034 0.0654628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2734703834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= -0.000018 -0.000015 0.000020 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2794 366. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000201 -0.000000815 -0.000000699 2 9 0.000000040 -0.000000059 -0.000000098 3 9 0.000000898 0.000001224 0.000000470 4 8 0.000000160 0.000000162 0.000000296 5 7 -0.000000119 0.000000200 0.000000084 6 7 -0.000000584 0.000000288 0.000001128 7 7 -0.000000654 0.000000433 0.000000515 8 7 -0.000000000 -0.000000303 -0.000000324 9 7 -0.000000302 -0.000000337 -0.000000011 10 6 -0.000000913 0.000000416 0.000001077 11 6 -0.000000713 0.000000887 0.000001158 12 6 -0.000000376 -0.000000304 0.000000164 13 6 0.000000035 0.000000303 0.000000089 14 6 0.000000183 -0.000000178 -0.000000286 15 6 0.000000714 -0.000000054 -0.000000527 16 6 0.000000225 -0.000000462 -0.000000470 17 6 -0.000000180 -0.000000862 -0.000000628 18 6 -0.000000166 -0.000000588 -0.000000530 19 6 -0.000000335 -0.000000330 -0.000000145 20 6 -0.000000237 -0.000000504 -0.000000323 21 6 -0.000000397 -0.000000760 -0.000000346 22 6 -0.000000369 -0.000000742 -0.000000286 23 6 -0.000000348 -0.000000365 -0.000000175 24 6 -0.000000031 -0.000000171 -0.000000198 25 6 0.000000163 -0.000000333 -0.000000213 26 6 0.000000275 0.000000352 0.000000184 27 6 0.000000505 0.000000699 0.000000248 28 6 0.000000558 0.000000939 0.000000398 29 6 0.000000561 0.000000836 0.000000294 30 6 0.000000421 0.000000472 0.000000105 31 6 0.000000228 0.000000251 0.000000066 32 1 -0.000000746 0.000000606 0.000001176 33 1 -0.000000377 0.000000405 0.000000813 34 1 0.000000175 0.000000220 -0.000000155 35 1 0.000000133 -0.000000341 -0.000000408 36 1 -0.000000333 -0.000001164 -0.000000728 37 1 -0.000000575 -0.000000996 -0.000000510 38 1 -0.000000640 -0.000000909 -0.000000391 39 1 0.000000115 0.000000070 -0.000000022 40 1 0.000000175 -0.000000017 -0.000000178 41 1 0.000000540 0.000000781 0.000000311 42 1 0.000000713 0.000000992 0.000000380 43 1 0.000000346 0.000000379 0.000000113 44 1 -0.000000332 -0.000000148 0.000000183 45 1 -0.000000437 -0.000000188 0.000000110 46 1 0.000000704 0.000000116 -0.000000461 47 1 0.000000724 -0.000000224 -0.000000768 48 1 0.000000776 0.000000124 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001224 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000064 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 98 DE= -2.27D-12 DEPred=-2.13D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00255 0.00297 0.00350 0.00611 Eigenvalues --- 0.00800 0.00972 0.01408 0.01567 0.01629 Eigenvalues --- 0.01800 0.01889 0.02025 0.02067 0.02071 Eigenvalues --- 0.02129 0.02142 0.02168 0.02177 0.02190 Eigenvalues --- 0.02195 0.02204 0.02210 0.02226 0.02233 Eigenvalues --- 0.02250 0.02256 0.02267 0.02311 0.02394 Eigenvalues --- 0.02446 0.02475 0.02649 0.03125 0.04454 Eigenvalues --- 0.04685 0.04880 0.05137 0.05397 0.05557 Eigenvalues --- 0.05607 0.05984 0.06477 0.06609 0.07248 Eigenvalues --- 0.07400 0.08294 0.08753 0.09659 0.12537 Eigenvalues --- 0.14859 0.15343 0.15853 0.15923 0.15976 Eigenvalues --- 0.15993 0.16000 0.16005 0.16008 0.16020 Eigenvalues --- 0.16089 0.16139 0.16239 0.16814 0.18665 Eigenvalues --- 0.19148 0.19886 0.21176 0.21886 0.22062 Eigenvalues --- 0.22269 0.22846 0.23077 0.23451 0.23734 Eigenvalues --- 0.23920 0.24451 0.24700 0.24839 0.24933 Eigenvalues --- 0.25054 0.25155 0.25277 0.25917 0.26845 Eigenvalues --- 0.27827 0.29284 0.29807 0.30865 0.31193 Eigenvalues --- 0.32213 0.33207 0.33919 0.34450 0.34539 Eigenvalues --- 0.34623 0.34710 0.34810 0.35032 0.35346 Eigenvalues --- 0.35420 0.35471 0.35474 0.35498 0.35530 Eigenvalues --- 0.35697 0.35918 0.36095 0.36260 0.36798 Eigenvalues --- 0.38458 0.39504 0.41319 0.42034 0.42506 Eigenvalues --- 0.42919 0.44488 0.45406 0.45910 0.46548 Eigenvalues --- 0.46776 0.46904 0.47059 0.47738 0.47995 Eigenvalues --- 0.48058 0.49241 0.50634 0.50754 0.51549 Eigenvalues --- 0.53240 0.53559 0.54344 0.55898 0.59135 Eigenvalues --- 0.63553 0.67650 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-9.22136095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37922540D-03 Quartic linear search produced a step of -0.42538. Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 0.00000 0.00000 -0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 -0.00000 0.00000 2.64891 R6 1.84432 -0.00000 -0.00000 -0.00000 -0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 -0.00000 0.00000 -0.00000 2.54590 R9 2.72901 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 -0.00000 -0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 -0.00000 -0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 -0.00000 -0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 0.00000 -0.00000 0.00000 0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 -0.00000 0.00000 -0.00000 2.93743 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 0.00000 0.00000 -0.00000 0.00000 2.96035 R22 2.88170 -0.00000 -0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 0.00000 -0.00000 0.00000 -0.00000 2.89954 R24 2.84229 -0.00000 -0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R29 2.59232 -0.00000 -0.00000 0.00000 -0.00000 2.59232 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 -0.00000 0.00000 -0.00000 -0.00000 2.70180 R33 2.65063 0.00000 -0.00000 0.00000 -0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 -0.00000 0.00000 -0.00000 0.00000 2.61766 R36 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R37 2.65011 -0.00000 -0.00000 0.00000 -0.00000 2.65011 R38 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R39 2.64821 0.00000 0.00000 -0.00000 0.00000 2.64821 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R42 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 -0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 -0.00000 0.00000 0.00000 2.62035 R48 2.62925 -0.00000 -0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 2.61821 0.00000 -0.00000 0.00000 0.00000 2.61821 R51 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 -0.00000 -0.00000 0.00000 -0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A5 2.26267 -0.00000 -0.00000 0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 -0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 -0.00000 -0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 -0.00000 -0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 0.00000 0.00000 0.00000 0.00000 2.01219 A10 2.12080 -0.00000 -0.00000 -0.00000 -0.00000 2.12080 A11 2.15018 -0.00000 -0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20833 -0.00000 -0.00000 0.00000 -0.00000 2.20833 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 -0.00000 0.00000 -0.00000 0.00000 1.85484 A18 1.92669 -0.00000 -0.00000 0.00000 -0.00000 1.92669 A19 1.91229 -0.00000 0.00000 -0.00000 0.00000 1.91229 A20 1.89615 0.00000 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0.00437 0.00000 -0.00000 0.00000 -0.00000 0.00437 D101 -3.12670 0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D102 0.01139 -0.00000 -0.00000 0.00000 -0.00000 0.01139 D103 -0.00059 0.00000 -0.00000 0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 -0.00000 0.00000 0.00000 3.13750 D105 -0.01281 -0.00000 0.00000 0.00000 0.00000 -0.01281 D106 3.12641 0.00000 0.00000 -0.00000 0.00000 3.12641 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D109 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D110 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D111 0.00385 -0.00000 -0.00000 -0.00000 -0.00000 0.00385 D112 -3.13796 0.00000 -0.00000 -0.00000 -0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D115 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D117 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 -0.00000 0.00000 0.00000 3.14035 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=-2.023191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962256 7.976451 6.689523 2 9 0 -2.018756 10.803920 2.789791 3 9 0 2.369893 9.382484 -0.061242 4 8 0 1.086275 8.435722 4.455817 5 7 0 1.114158 11.200275 5.100157 6 7 0 2.096289 10.928753 5.985915 7 7 0 2.723690 12.599129 4.592850 8 7 0 -0.483929 7.381202 6.490538 9 7 0 3.759253 4.203553 11.984447 10 6 0 3.034992 11.792264 5.640011 11 6 0 1.507089 12.193454 4.279036 12 6 0 -0.113061 10.439066 5.103833 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348504 8.336358 4.371879 15 6 0 -1.354757 7.108754 3.451423 16 6 0 -1.468041 7.891198 5.803584 17 6 0 -2.180926 7.281029 8.049384 18 6 0 -0.860357 7.035509 7.770728 19 6 0 2.978637 4.687956 11.271729 20 6 0 0.126796 6.442310 8.683741 21 6 0 -0.106247 6.378174 10.065409 22 6 0 0.822679 5.802342 10.916473 23 6 0 2.016653 5.281952 10.396582 24 6 0 2.264932 5.349423 9.019032 25 6 0 1.326726 5.924625 8.176036 26 6 0 0.058434 9.651184 2.719120 27 6 0 1.176151 9.303336 1.958986 28 6 0 1.283456 9.733285 0.644815 29 6 0 0.309813 10.510779 0.036319 30 6 0 -0.809802 10.865622 0.782224 31 6 0 -0.914503 10.434891 2.094897 32 1 0 3.977121 11.845141 6.168739 33 1 0 0.882178 12.584833 3.488352 34 1 0 0.932557 8.015379 5.323115 35 1 0 -2.212063 8.964412 4.134917 36 1 0 -2.731005 7.073111 8.955790 37 1 0 -1.014161 6.798687 10.485696 38 1 0 0.635773 5.759865 11.984130 39 1 0 3.189465 4.948615 8.617318 40 1 0 1.514703 5.971217 7.109271 41 1 0 1.956932 8.699798 2.404499 42 1 0 0.428937 10.828490 -0.993375 43 1 0 -1.603649 11.471436 0.359214 44 1 0 -0.937716 11.093537 4.815577 45 1 0 -0.268807 10.114819 6.134378 46 1 0 -0.466708 6.498855 3.631502 47 1 0 -2.242594 6.497900 3.634927 48 1 0 -1.359719 7.414544 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908430 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434729 3.912804 5.614381 2.838786 0.000000 6 N 5.899155 5.211946 6.247713 3.094598 1.350138 7 N 7.622019 5.381876 5.668558 4.475921 2.191973 8 N 2.556564 5.269366 7.421270 2.778064 4.367191 9 N 9.351453 12.707948 13.185229 9.040815 10.165830 10 C 7.185325 5.885655 6.225246 4.057856 2.081225 11 C 6.600652 4.071883 5.242518 3.785352 1.347234 12 C 4.086172 3.019864 5.827472 2.423163 1.444133 13 C 4.035596 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717827 3.812205 5.601936 2.954367 5.055137 16 C 1.739205 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332487 9.534586 4.992158 5.908977 18 C 2.544082 6.352365 8.791050 4.091284 5.326906 19 C 8.191765 11.589747 12.281913 8.005213 9.163780 20 C 3.984060 7.639743 9.494779 4.771753 6.037813 21 C 4.701902 8.728089 10.849250 6.092876 7.028213 22 C 6.076149 9.956530 11.649957 6.981708 7.940539 23 C 6.766989 10.229366 11.238559 6.790033 7.993319 24 C 6.296935 9.322283 9.936195 5.633596 7.135427 25 C 4.981474 8.000713 8.994317 4.494825 6.110540 26 C 5.262452 2.376660 3.625666 2.355828 3.030441 27 C 6.423785 3.626213 2.347894 2.644805 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835456 3.617979 2.350851 4.943756 5.173475 30 C 6.919288 2.344291 3.608545 4.795290 4.739004 31 C 5.598912 1.355889 4.067402 3.684255 3.705789 32 H 7.961968 6.960745 6.889160 4.786986 3.123184 33 H 6.801791 3.474918 5.006790 4.265298 2.137459 34 H 4.127730 4.785806 5.738136 0.975973 3.197851 35 H 2.839871 2.287034 6.227107 3.355820 4.122441 36 H 2.450605 7.241946 10.614105 6.056244 6.832618 37 H 4.426413 8.733731 11.373906 6.591749 7.273771 38 H 6.774359 10.817805 12.697304 8.002416 8.787263 39 H 7.122349 9.765769 9.779995 5.822492 7.467300 40 H 4.923445 7.382294 7.986510 3.646663 5.616050 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869117 4.506013 2.593669 5.987582 6.143199 43 H 7.357550 2.554524 4.508830 5.764843 5.471430 44 H 4.162531 2.314375 6.136069 3.360052 2.074263 45 H 3.483601 3.837113 6.773829 2.733712 2.039710 46 H 4.214563 4.653055 5.477041 2.615857 5.172953 47 H 3.469090 4.393878 6.577045 3.938322 5.960454 48 H 4.611246 3.474522 4.883866 3.352962 5.265920 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415573 6.412238 0.000000 9 N 9.163850 11.233601 7.634467 0.000000 10 C 1.321539 1.358118 5.706459 9.917911 0.000000 11 C 2.204555 1.320292 5.657973 11.326258 2.085112 12 C 2.428804 3.601962 3.378021 10.060780 3.468266 13 C 3.305006 4.412884 2.977362 10.027330 4.294566 14 C 4.603502 5.899391 2.479623 10.055867 5.724202 15 C 5.738097 6.934032 3.173135 10.363676 6.781967 16 C 4.686623 6.418808 1.304024 8.895302 5.960065 17 C 5.988185 8.017797 2.306477 7.761527 7.304938 18 C 5.204292 7.341537 1.378436 6.864125 6.506951 19 C 8.225929 10.356596 6.488661 1.162745 9.065904 20 C 5.593329 7.834900 2.462649 5.394575 6.807636 21 C 6.496246 8.755440 3.732079 4.832575 7.665762 22 C 7.225826 9.476199 4.877388 3.510010 8.283389 23 C 7.165660 9.366124 5.090868 2.592473 8.126878 24 C 6.352728 8.506455 4.251781 3.512791 7.315803 25 C 5.516354 7.703229 2.870713 4.835625 6.616554 26 C 4.056721 4.393726 4.435152 11.367455 4.687827 27 C 4.439008 4.493814 5.194750 11.540800 4.816638 28 C 5.533280 5.086680 6.544342 12.856700 5.679723 29 C 6.226066 5.563272 7.216732 13.944085 6.361618 30 C 5.960516 5.478274 6.695687 13.811199 6.264120 31 C 4.944572 4.915297 5.369551 12.588756 5.478030 32 H 2.100172 2.150119 6.319120 9.605405 1.081645 33 H 3.233340 2.147391 6.160937 12.276280 3.145220 34 H 3.206450 4.975159 1.942032 8.178850 4.334226 35 H 5.083968 6.146749 3.322943 10.951599 6.147653 36 H 6.854845 8.906504 3.349887 7.715607 8.155459 37 H 6.854223 9.074265 4.072071 5.636174 8.050597 38 H 8.051652 10.284257 5.836268 3.489733 9.077111 39 H 6.624301 8.657000 4.892290 3.495330 7.464835 40 H 5.116379 7.191887 2.522978 5.650662 6.193108 41 H 4.220687 4.536692 4.938847 10.734989 4.603705 42 H 7.176393 6.293407 8.290119 14.946728 7.191815 43 H 6.756020 6.158022 7.454993 14.721715 7.036103 44 H 3.256076 3.965137 4.097908 10.996641 4.117077 45 H 2.505635 4.183675 2.765103 9.240760 3.738089 46 H 5.633491 6.950984 2.992143 9.638405 6.657041 47 H 6.632157 7.925060 3.468089 10.535686 7.739739 48 H 6.093890 6.953587 4.181062 11.328312 6.997162 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893155 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523620 1.504073 2.481474 17 C 7.207558 4.788062 4.820377 3.915442 4.674771 18 C 6.663415 4.388049 4.275891 3.671875 4.348125 19 C 10.363190 8.982027 8.942454 8.924288 9.262600 20 C 7.374435 5.370971 5.290828 4.935188 5.478713 21 C 8.360769 6.411563 6.534552 6.147680 6.770328 22 C 9.239604 7.494104 7.602979 7.346222 7.885106 23 C 9.244073 7.690559 7.641195 7.546570 7.933400 24 C 8.359584 6.847489 6.610505 6.601116 6.869910 25 C 7.383587 5.647265 5.354005 5.238790 5.560079 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720878 3.583575 2.533517 3.623670 3.667295 28 C 4.394315 4.725592 3.809221 4.771753 4.661049 29 C 4.718635 5.085633 4.353148 5.125935 5.099755 30 C 4.399865 4.398147 3.851319 4.424138 4.640652 31 C 3.705012 3.113844 2.564702 3.126796 3.619002 32 H 3.129434 4.454286 5.221558 6.625900 7.631913 33 H 1.081144 2.864366 3.580395 4.879150 5.915461 34 H 4.344709 2.648709 1.923963 2.492211 3.091440 35 H 4.927431 2.742118 2.169522 1.093772 2.155367 36 H 8.127200 5.746378 5.879662 4.951701 5.673921 37 H 8.601328 6.559634 6.823093 6.313080 7.049337 38 H 10.075651 8.354291 8.564280 8.277804 8.865033 39 H 8.610388 7.307278 6.953783 7.077692 7.211285 40 H 6.835680 5.160724 4.637842 4.613584 4.786193 41 H 3.990223 3.820514 2.723187 3.863752 3.820308 42 H 5.551924 6.133625 5.436981 6.177053 6.064176 43 H 5.055987 5.079276 4.700473 5.098558 5.353195 44 H 2.734002 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726733 4.173004 46 H 6.061653 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723016 3.030478 2.503265 3.718676 1.402651 22 C 5.979326 4.407760 3.774787 2.452798 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943376 3.764118 2.453886 2.424551 25 C 4.160128 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310594 6.773349 27 C 4.875123 7.242420 6.562525 10.548832 7.383017 28 C 6.130001 8.534820 7.915337 11.885296 8.763144 29 C 6.579082 8.991345 8.559666 12.932994 9.558443 30 C 5.873204 8.218327 7.969410 12.749335 9.103673 31 C 4.531130 6.856136 6.616176 11.506436 7.774180 32 H 6.739199 7.892369 7.007148 8.846625 7.095127 33 H 5.737076 7.636489 7.222891 11.284359 8.080424 34 H 2.451355 4.203045 3.188337 7.116474 3.797052 35 H 2.118916 4.261197 4.332077 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607008 2.939209 37 H 4.829261 2.744014 2.729615 4.584263 2.162367 38 H 6.867880 5.072471 4.649563 2.673110 3.408425 39 H 6.186135 5.882500 4.633886 2.675498 3.408149 40 H 3.779935 4.032008 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285171 9.786037 6.919142 42 H 7.643616 10.058199 9.636311 13.951341 10.629038 43 H 6.517489 8.776758 8.669514 13.641698 9.878476 44 H 3.392989 5.151534 5.020606 9.902080 6.142458 45 H 2.547956 3.918395 3.536909 8.147952 4.488104 46 H 2.767532 4.802918 4.192392 8.574545 5.087294 47 H 2.691521 4.483808 4.393683 9.426447 5.577421 48 H 3.436165 5.707981 5.404846 10.243107 6.527684 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044109 9.088138 9.048107 7.941201 6.728577 27 C 8.712934 9.623848 9.384614 8.164748 7.077434 28 C 10.096318 11.007795 10.744714 9.503107 8.439612 29 C 10.855146 11.866345 11.729833 10.542828 9.397974 30 C 10.334878 11.445732 11.471795 10.379183 9.145855 31 C 8.979939 10.114273 10.201100 9.160483 7.895940 32 H 7.857842 8.307039 8.049444 7.297268 6.790166 33 H 9.097103 10.058961 10.116459 9.211492 8.156615 34 H 5.123369 6.016249 5.864039 4.747878 3.558902 35 H 6.803957 8.074518 8.405415 7.547597 6.172032 36 H 2.933180 4.252975 5.274883 5.285309 4.288615 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266571 9.062862 8.692446 7.421045 6.435012 42 H 11.932664 12.932968 12.767774 11.560249 10.437051 43 H 11.063171 12.226259 12.335520 11.288818 10.022820 44 H 7.105402 8.265389 8.581983 7.805180 6.567956 45 H 5.426044 6.531250 6.837128 6.119646 4.926645 46 H 6.445127 7.430912 7.308504 6.148864 4.919241 47 H 6.777125 7.930990 8.083297 7.115152 5.804340 48 H 7.833742 8.936000 8.936182 7.821963 6.540041 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662987 5.659348 6.498423 7.268855 7.272457 33 H 3.142700 3.632299 4.046980 4.067657 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762481 4.040983 4.999063 5.054663 4.101400 36 H 7.302294 8.318355 9.605453 10.031007 9.213107 37 H 8.343076 9.152897 10.523015 11.167902 10.523264 38 H 10.065591 10.646676 12.032773 12.861868 12.395207 39 H 8.167390 8.206730 9.491403 10.623729 10.601595 40 H 5.910694 6.143539 7.483035 8.490350 8.330069 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917229 4.973655 4.041811 45 H 3.462085 4.492249 5.717551 6.138233 5.431568 46 H 3.323462 3.655326 4.737606 5.442781 5.225395 47 H 4.009568 4.729383 5.642828 5.963887 5.409972 48 H 2.667218 3.192923 3.930892 4.239360 3.851909 31 32 33 34 35 31 C 0.000000 32 H 6.520198 0.000000 33 H 3.129222 4.160563 0.000000 34 H 4.437011 4.965031 4.924307 0.000000 35 H 2.829780 7.123274 4.806227 3.493009 0.000000 36 H 7.853223 8.691311 8.563122 5.244605 5.204530 37 H 9.145351 8.307570 9.275690 5.649982 6.815991 38 H 11.047904 9.056157 10.900420 7.038789 8.943682 39 H 9.459586 7.360572 9.483759 5.034923 8.086721 40 H 7.139285 6.438252 7.566442 2.776301 5.629812 41 H 3.369205 5.305077 4.174125 3.167979 4.521603 42 H 3.390748 8.057237 4.834878 6.932913 6.062100 43 H 2.135870 8.064442 4.148553 6.558733 4.572884 44 H 2.799366 5.152823 2.701390 3.637385 2.573019 45 H 4.103264 4.585096 3.798314 2.551288 3.016210 46 H 4.249007 7.400539 6.235312 2.668210 3.062461 47 H 4.431187 8.584756 6.843715 3.903114 2.516864 48 H 3.068428 7.892885 5.739107 3.761158 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315918 0.000000 38 H 4.714940 2.459012 0.000000 39 H 6.299208 4.958233 4.302894 0.000000 40 H 4.759185 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817447 10.107324 7.361361 5.456702 42 H 11.093872 12.251161 13.933750 11.599952 9.509199 43 H 9.722001 11.168157 13.144419 11.563625 9.248773 44 H 6.043267 7.113497 9.072601 8.321474 6.124831 45 H 4.824394 5.521436 7.348707 6.694349 4.615275 46 H 5.814194 6.882557 8.457421 6.374105 4.037236 47 H 5.374105 6.966532 8.862217 7.532050 5.144487 48 H 6.704058 8.114120 9.926238 8.087121 5.700918 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973434 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398235 6.060286 4.768122 4.402131 47 H 4.898808 6.878391 5.989541 4.921028 4.819252 48 H 3.556973 5.136669 4.548883 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2733138837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000006 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1331 705. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 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 -0.000000127 -0.000000810 -0.000000659 2 9 0.000000047 -0.000000070 -0.000000085 3 9 0.000000854 0.000001234 0.000000486 4 8 0.000000229 0.000000308 0.000000123 5 7 -0.000000588 0.000000280 0.000000716 6 7 -0.000000536 0.000000212 0.000000480 7 7 -0.000000590 0.000000737 0.000001237 8 7 0.000000013 -0.000000308 -0.000000341 9 7 -0.000000354 -0.000000297 -0.000000056 10 6 -0.000000668 0.000000529 0.000000970 11 6 -0.000000465 0.000000151 0.000000656 12 6 -0.000000300 0.000000006 0.000000242 13 6 0.000000087 0.000000158 0.000000019 14 6 0.000000213 -0.000000164 -0.000000346 15 6 0.000000672 -0.000000014 -0.000000513 16 6 0.000000132 -0.000000420 -0.000000394 17 6 -0.000000274 -0.000000926 -0.000000664 18 6 -0.000000102 -0.000000561 -0.000000458 19 6 -0.000000206 -0.000000401 -0.000000028 20 6 -0.000000175 -0.000000551 -0.000000309 21 6 -0.000000413 -0.000000745 -0.000000434 22 6 -0.000000494 -0.000000726 -0.000000319 23 6 -0.000000273 -0.000000411 -0.000000183 24 6 0.000000006 -0.000000154 -0.000000166 25 6 -0.000000024 -0.000000228 -0.000000246 26 6 0.000000276 0.000000364 0.000000114 27 6 0.000000480 0.000000698 0.000000273 28 6 0.000000615 0.000000922 0.000000390 29 6 0.000000597 0.000000817 0.000000282 30 6 0.000000379 0.000000483 0.000000155 31 6 0.000000225 0.000000273 0.000000086 32 1 -0.000000804 0.000000624 0.000001158 33 1 -0.000000476 0.000000425 0.000000670 34 1 0.000000116 0.000000119 0.000000051 35 1 0.000000134 -0.000000319 -0.000000412 36 1 -0.000000340 -0.000001148 -0.000000790 37 1 -0.000000557 -0.000001038 -0.000000510 38 1 -0.000000634 -0.000000938 -0.000000349 39 1 0.000000156 0.000000086 -0.000000022 40 1 0.000000212 -0.000000005 -0.000000168 41 1 0.000000520 0.000000786 0.000000315 42 1 0.000000715 0.000001000 0.000000361 43 1 0.000000339 0.000000393 0.000000094 44 1 -0.000000421 -0.000000163 0.000000147 45 1 -0.000000439 -0.000000216 0.000000132 46 1 0.000000734 0.000000114 -0.000000448 47 1 0.000000729 -0.000000234 -0.000000779 48 1 0.000000779 0.000000129 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001237 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000024 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 99 DE= -2.36D-11 DEPred=-2.02D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00157 0.00243 0.00295 0.00346 0.00629 Eigenvalues --- 0.00810 0.00971 0.01412 0.01602 0.01653 Eigenvalues --- 0.01800 0.01889 0.02031 0.02067 0.02071 Eigenvalues --- 0.02129 0.02142 0.02170 0.02178 0.02188 Eigenvalues --- 0.02197 0.02204 0.02210 0.02226 0.02234 Eigenvalues --- 0.02250 0.02258 0.02269 0.02317 0.02396 Eigenvalues --- 0.02427 0.02477 0.02647 0.03124 0.04458 Eigenvalues --- 0.04697 0.04840 0.05165 0.05409 0.05559 Eigenvalues --- 0.05611 0.05997 0.06491 0.06615 0.07359 Eigenvalues --- 0.07406 0.08297 0.08793 0.09664 0.12560 Eigenvalues --- 0.14973 0.15409 0.15883 0.15923 0.15975 Eigenvalues --- 0.15995 0.16001 0.16005 0.16008 0.16020 Eigenvalues --- 0.16090 0.16147 0.16239 0.16803 0.18691 Eigenvalues --- 0.19149 0.19975 0.21211 0.21939 0.22157 Eigenvalues --- 0.22246 0.22923 0.23084 0.23477 0.23748 Eigenvalues --- 0.23934 0.24648 0.24738 0.24893 0.24973 Eigenvalues --- 0.25059 0.25161 0.25368 0.25947 0.26922 Eigenvalues --- 0.27905 0.29301 0.29821 0.30957 0.31363 Eigenvalues --- 0.32316 0.33201 0.34025 0.34466 0.34542 Eigenvalues --- 0.34625 0.34726 0.34816 0.35084 0.35346 Eigenvalues --- 0.35420 0.35471 0.35474 0.35499 0.35532 Eigenvalues --- 0.35700 0.35922 0.36114 0.36268 0.36858 Eigenvalues --- 0.38446 0.39487 0.41392 0.42190 0.42505 Eigenvalues --- 0.42979 0.44524 0.45411 0.46155 0.46637 Eigenvalues --- 0.46779 0.46908 0.47265 0.47773 0.47999 Eigenvalues --- 0.48067 0.49397 0.50688 0.51580 0.51748 Eigenvalues --- 0.53171 0.53594 0.54407 0.56000 0.59218 Eigenvalues --- 0.63655 0.68360 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.01620846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57234637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 0.00000 0.00000 0.00000 0.00000 3.28662 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56226 -0.00000 0.00000 -0.00000 -0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 -0.00000 0.00000 -0.00000 -0.00000 2.72902 R10 2.49735 -0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.46425 -0.00000 0.00000 -0.00000 -0.00000 2.46425 R14 2.60487 0.00000 0.00000 0.00000 0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 R17 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R21 2.96035 -0.00000 0.00000 -0.00000 -0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 0.00000 0.00000 0.00000 0.00000 2.84229 R25 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R26 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 0.00000 0.00000 0.00000 0.00000 2.59232 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.77729 0.00000 0.00000 0.00000 0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63757 -0.00000 0.00000 -0.00000 -0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R48 2.62925 0.00000 0.00000 0.00000 0.00000 2.62925 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 -0.00000 0.00000 -0.00000 -0.00000 1.86149 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 0.00000 0.00000 0.00000 0.00000 2.26267 A6 1.78603 0.00000 0.00000 0.00000 0.00000 1.78603 A7 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 0.00000 0.00000 0.00000 0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 -0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A29 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 0.00000 0.00000 -0.00000 -0.00000 1.91124 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 -0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 0.00000 0.00000 -0.00000 -0.00000 1.92253 A34 1.92802 -0.00000 0.00000 0.00000 0.00000 1.92802 A35 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 -0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A38 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A41 2.16183 0.00000 0.00000 0.00000 0.00000 2.16183 A42 1.92832 0.00000 0.00000 0.00000 0.00000 1.92832 A43 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A44 2.24730 -0.00000 0.00000 0.00000 0.00000 2.24730 A45 1.98959 -0.00000 0.00000 -0.00000 -0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A49 2.09318 -0.00000 0.00000 0.00000 0.00000 2.09318 A50 2.07376 0.00000 0.00000 -0.00000 -0.00000 2.07376 A51 2.10923 0.00000 0.00000 0.00000 0.00000 2.10923 A52 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A53 2.07620 -0.00000 0.00000 -0.00000 -0.00000 2.07620 A54 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A57 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A59 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A64 2.08154 -0.00000 0.00000 0.00000 0.00000 2.08154 A65 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A68 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A69 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A70 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A71 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A72 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A73 2.07603 -0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A75 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 A76 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A79 2.12045 0.00000 0.00000 -0.00000 -0.00000 2.12045 A80 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A81 2.08406 -0.00000 0.00000 -0.00000 -0.00000 2.08406 A82 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A83 2.14752 0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 A85 3.14355 0.00000 0.00000 0.00000 0.00000 3.14355 D1 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D2 3.11722 -0.00000 0.00000 -0.00000 -0.00000 3.11722 D3 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D4 -3.10998 0.00000 0.00000 0.00000 0.00000 -3.10998 D5 1.23881 0.00000 0.00000 0.00000 0.00000 1.23881 D6 -0.86813 -0.00000 0.00000 0.00000 0.00000 -0.86813 D7 -2.96494 0.00000 0.00000 0.00000 0.00000 -2.96494 D8 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D9 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D11 -3.13732 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0.00000 0.00000 0.00000 0.00000 -0.01765 D49 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D50 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 D51 -1.05963 -0.00000 0.00000 0.00000 0.00000 -1.05963 D52 -2.11445 0.00000 0.00000 0.00000 0.00000 -2.11445 D53 1.04353 0.00000 0.00000 0.00000 0.00000 1.04353 D54 1.00394 0.00000 0.00000 0.00000 0.00000 1.00394 D55 3.10009 0.00000 0.00000 0.00000 0.00000 3.10009 D56 -1.09069 0.00000 0.00000 0.00000 0.00000 -1.09069 D57 -1.13615 0.00000 0.00000 0.00000 0.00000 -1.13614 D58 0.96001 0.00000 0.00000 0.00000 0.00000 0.96001 D59 3.05241 0.00000 0.00000 0.00000 0.00000 3.05241 D60 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D61 -1.10462 0.00000 0.00000 0.00000 0.00000 -1.10462 D62 0.98778 0.00000 0.00000 0.00000 0.00000 0.98778 D63 2.35784 0.00000 0.00000 0.00000 0.00000 2.35784 D64 -0.81092 0.00000 0.00000 -0.00000 -0.00000 -0.81092 D65 -1.77550 -0.00000 0.00000 0.00000 0.00000 -1.77550 D66 1.33892 -0.00000 0.00000 -0.00000 -0.00000 1.33892 D67 0.29752 -0.00000 0.00000 0.00000 0.00000 0.29752 D68 -2.87125 -0.00000 0.00000 -0.00000 -0.00000 -2.87125 D69 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13768 -0.00000 0.00000 -0.00000 -0.00000 -3.13768 D71 3.10172 -0.00000 0.00000 -0.00000 -0.00000 3.10172 D72 -0.02321 -0.00000 0.00000 -0.00000 -0.00000 -0.02321 D73 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 D74 -0.27762 0.00000 0.00000 -0.00000 -0.00000 -0.27762 D75 -0.29264 -0.00000 0.00000 -0.00000 -0.00000 -0.29264 D76 2.84645 -0.00000 0.00000 -0.00000 -0.00000 2.84645 D77 3.12756 0.00000 0.00000 0.00000 0.00000 3.12756 D78 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D79 -0.01156 -0.00000 0.00000 -0.00000 -0.00000 -0.01156 D80 3.10973 -0.00000 0.00000 -0.00000 -0.00000 3.10973 D81 -3.13068 -0.00000 0.00000 -0.00000 -0.00000 -3.13068 D82 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D83 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D84 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D85 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D90 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00207 D91 0.00872 -0.00000 0.00000 -0.00000 -0.00000 0.00872 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13962 -0.00000 0.00000 0.00000 0.00000 3.13962 D94 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D95 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D96 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00437 -0.00000 0.00000 -0.00000 -0.00000 0.00437 D101 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D102 0.01139 -0.00000 0.00000 -0.00000 -0.00000 0.01139 D103 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D104 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D105 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D106 3.12641 0.00000 0.00000 0.00000 0.00000 3.12641 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D109 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D112 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D121 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.304644D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7392 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7156 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3559 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3424 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4017 -DE/DX = 0.0 ! ! R6 R(4,34) 0.976 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3501 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3472 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4441 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3215 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3581 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R13 R(8,16) 1.304 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3784 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1627 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0811 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5544 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0915 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0915 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5665 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5249 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5344 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5041 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0938 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0923 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0932 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3718 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4697 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4297 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4027 -DE/DX = 0.0 ! ! R34 R(20,25) 1.402 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0853 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4024 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4014 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3863 -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) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3966 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3869 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3866 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3913 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0842 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3855 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0845 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5774 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6556 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6303 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.6967 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6414 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3321 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2356 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4106 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2897 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5128 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.196 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5117 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9585 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5278 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8298 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9838 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2745 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.391 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5659 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6411 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.002 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3339 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1359 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3436 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6651 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3357 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.4685 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.5263 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9551 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.5062 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0399 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2656 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1531 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4674 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6124 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7005 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5558 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2904 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5277 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.5922 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8639 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4845 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7366 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.761 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9948 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6536 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3448 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2518 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9301 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8179 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8502 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1824 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9574 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8305 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3616 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8055 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0066 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1654 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8277 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8573 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8165 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.326 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8133 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2635 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9218 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2613 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.7115 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.021 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0502 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.4917 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4578 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6864 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9476 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.366 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2146 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2616 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5238 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3045 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.493 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2024 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4079 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5482 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0438 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9237 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1119 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0134 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6034 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4017 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1885 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.9783 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.74 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.8785 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.158 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.3038 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.241 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.755 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.1704 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.3155 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.5932 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.4092 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.5009 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.1387 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.8589 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.7672 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.03 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5373 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.108 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6673 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2043 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6968 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.428 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9974 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7562 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8712 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.604 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.9166 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.9805 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.8143 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.8731 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.2298 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.5805 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.732 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.835 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.9872 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.0434 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.7187 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.9015 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.0679 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.1699 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.2064 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.763 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.5252 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.0115 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.9274 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3486 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.7125 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1489 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.79 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5216 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.6223 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4919 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.0963 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.0043 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.8902 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6093 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.29 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.5958 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.0944 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.4625 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.7286 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.7145 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.0464 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.5105 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7307 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7758 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7152 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3298 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.2368 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.9064 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.767 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.0897 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1958 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9676 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6625 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1741 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3749 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.193 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4853 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9468 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3644 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8005 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4862 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9498 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9389 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1187 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4997 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3205 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.887 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0574 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.293 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8774 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0133 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5784 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8154 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2503 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.147 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6524 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0338 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7656 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7338 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1299 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8235 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0402 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9822 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0058 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2203 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7916 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9941 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0446 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0179 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9674 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0122 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9574 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.961 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0938 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8487 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0174 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2049 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962256 7.976451 6.689523 2 9 0 -2.018756 10.803920 2.789791 3 9 0 2.369893 9.382484 -0.061242 4 8 0 1.086275 8.435722 4.455817 5 7 0 1.114158 11.200275 5.100157 6 7 0 2.096289 10.928753 5.985915 7 7 0 2.723690 12.599129 4.592850 8 7 0 -0.483929 7.381202 6.490538 9 7 0 3.759253 4.203553 11.984447 10 6 0 3.034992 11.792264 5.640011 11 6 0 1.507089 12.193454 4.279036 12 6 0 -0.113061 10.439066 5.103833 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348504 8.336358 4.371879 15 6 0 -1.354757 7.108754 3.451423 16 6 0 -1.468041 7.891198 5.803584 17 6 0 -2.180926 7.281029 8.049384 18 6 0 -0.860357 7.035509 7.770728 19 6 0 2.978637 4.687956 11.271729 20 6 0 0.126796 6.442310 8.683741 21 6 0 -0.106247 6.378174 10.065409 22 6 0 0.822679 5.802342 10.916473 23 6 0 2.016653 5.281952 10.396582 24 6 0 2.264932 5.349423 9.019032 25 6 0 1.326726 5.924625 8.176036 26 6 0 0.058434 9.651184 2.719120 27 6 0 1.176151 9.303336 1.958986 28 6 0 1.283456 9.733285 0.644815 29 6 0 0.309813 10.510779 0.036319 30 6 0 -0.809802 10.865622 0.782224 31 6 0 -0.914503 10.434891 2.094897 32 1 0 3.977121 11.845141 6.168739 33 1 0 0.882178 12.584833 3.488352 34 1 0 0.932557 8.015379 5.323115 35 1 0 -2.212063 8.964412 4.134917 36 1 0 -2.731005 7.073111 8.955790 37 1 0 -1.014161 6.798687 10.485696 38 1 0 0.635773 5.759865 11.984130 39 1 0 3.189465 4.948615 8.617318 40 1 0 1.514703 5.971217 7.109271 41 1 0 1.956932 8.699798 2.404499 42 1 0 0.428937 10.828490 -0.993375 43 1 0 -1.603649 11.471436 0.359214 44 1 0 -0.937716 11.093537 4.815577 45 1 0 -0.268807 10.114819 6.134378 46 1 0 -0.466708 6.498855 3.631502 47 1 0 -2.242594 6.497900 3.634927 48 1 0 -1.359719 7.414544 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908430 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434729 3.912804 5.614381 2.838786 0.000000 6 N 5.899155 5.211946 6.247713 3.094598 1.350138 7 N 7.622019 5.381876 5.668558 4.475921 2.191973 8 N 2.556564 5.269366 7.421270 2.778064 4.367191 9 N 9.351453 12.707948 13.185229 9.040815 10.165830 10 C 7.185325 5.885655 6.225246 4.057856 2.081225 11 C 6.600652 4.071883 5.242518 3.785352 1.347234 12 C 4.086172 3.019864 5.827472 2.423163 1.444133 13 C 4.035596 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717827 3.812205 5.601936 2.954367 5.055137 16 C 1.739205 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332487 9.534586 4.992158 5.908977 18 C 2.544082 6.352365 8.791050 4.091284 5.326906 19 C 8.191765 11.589747 12.281913 8.005213 9.163780 20 C 3.984060 7.639743 9.494779 4.771753 6.037813 21 C 4.701902 8.728089 10.849250 6.092876 7.028213 22 C 6.076149 9.956530 11.649957 6.981708 7.940539 23 C 6.766989 10.229366 11.238559 6.790033 7.993319 24 C 6.296935 9.322283 9.936195 5.633596 7.135427 25 C 4.981474 8.000713 8.994317 4.494825 6.110540 26 C 5.262452 2.376660 3.625666 2.355828 3.030441 27 C 6.423785 3.626213 2.347894 2.644805 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835456 3.617979 2.350851 4.943756 5.173475 30 C 6.919288 2.344291 3.608545 4.795290 4.739004 31 C 5.598912 1.355889 4.067402 3.684255 3.705789 32 H 7.961968 6.960745 6.889160 4.786986 3.123184 33 H 6.801791 3.474918 5.006790 4.265298 2.137459 34 H 4.127730 4.785806 5.738136 0.975973 3.197851 35 H 2.839871 2.287034 6.227107 3.355820 4.122441 36 H 2.450605 7.241946 10.614105 6.056244 6.832618 37 H 4.426413 8.733731 11.373906 6.591749 7.273771 38 H 6.774359 10.817805 12.697304 8.002416 8.787263 39 H 7.122349 9.765769 9.779995 5.822492 7.467300 40 H 4.923445 7.382294 7.986510 3.646663 5.616050 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869117 4.506013 2.593669 5.987582 6.143199 43 H 7.357550 2.554524 4.508830 5.764843 5.471430 44 H 4.162531 2.314375 6.136069 3.360052 2.074263 45 H 3.483601 3.837113 6.773829 2.733712 2.039710 46 H 4.214563 4.653055 5.477041 2.615857 5.172953 47 H 3.469090 4.393878 6.577045 3.938322 5.960454 48 H 4.611246 3.474522 4.883866 3.352962 5.265920 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415573 6.412238 0.000000 9 N 9.163850 11.233601 7.634467 0.000000 10 C 1.321539 1.358118 5.706459 9.917911 0.000000 11 C 2.204555 1.320292 5.657973 11.326258 2.085112 12 C 2.428804 3.601962 3.378021 10.060780 3.468266 13 C 3.305006 4.412884 2.977362 10.027330 4.294566 14 C 4.603502 5.899391 2.479623 10.055867 5.724202 15 C 5.738097 6.934032 3.173135 10.363676 6.781967 16 C 4.686623 6.418808 1.304024 8.895302 5.960065 17 C 5.988185 8.017797 2.306477 7.761527 7.304938 18 C 5.204292 7.341537 1.378436 6.864125 6.506951 19 C 8.225929 10.356596 6.488661 1.162745 9.065904 20 C 5.593329 7.834900 2.462649 5.394575 6.807636 21 C 6.496246 8.755440 3.732079 4.832575 7.665762 22 C 7.225826 9.476199 4.877388 3.510010 8.283389 23 C 7.165660 9.366124 5.090868 2.592473 8.126878 24 C 6.352728 8.506455 4.251781 3.512791 7.315803 25 C 5.516354 7.703229 2.870713 4.835625 6.616554 26 C 4.056721 4.393726 4.435152 11.367455 4.687827 27 C 4.439008 4.493814 5.194750 11.540800 4.816638 28 C 5.533280 5.086680 6.544342 12.856700 5.679723 29 C 6.226066 5.563272 7.216732 13.944085 6.361618 30 C 5.960516 5.478274 6.695687 13.811199 6.264120 31 C 4.944572 4.915297 5.369551 12.588756 5.478030 32 H 2.100172 2.150119 6.319120 9.605405 1.081645 33 H 3.233340 2.147391 6.160937 12.276280 3.145220 34 H 3.206450 4.975159 1.942032 8.178850 4.334226 35 H 5.083968 6.146749 3.322943 10.951599 6.147653 36 H 6.854845 8.906504 3.349887 7.715607 8.155459 37 H 6.854223 9.074265 4.072071 5.636174 8.050597 38 H 8.051652 10.284257 5.836268 3.489733 9.077111 39 H 6.624301 8.657000 4.892290 3.495330 7.464835 40 H 5.116379 7.191887 2.522978 5.650662 6.193108 41 H 4.220687 4.536692 4.938847 10.734989 4.603705 42 H 7.176393 6.293407 8.290119 14.946728 7.191815 43 H 6.756020 6.158022 7.454993 14.721715 7.036103 44 H 3.256076 3.965137 4.097908 10.996641 4.117077 45 H 2.505635 4.183675 2.765103 9.240760 3.738089 46 H 5.633491 6.950984 2.992143 9.638405 6.657041 47 H 6.632157 7.925060 3.468089 10.535686 7.739739 48 H 6.093890 6.953587 4.181062 11.328312 6.997162 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893155 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523620 1.504073 2.481474 17 C 7.207558 4.788062 4.820377 3.915442 4.674771 18 C 6.663415 4.388049 4.275891 3.671875 4.348125 19 C 10.363190 8.982027 8.942454 8.924288 9.262600 20 C 7.374435 5.370971 5.290828 4.935188 5.478713 21 C 8.360769 6.411563 6.534552 6.147680 6.770328 22 C 9.239604 7.494104 7.602979 7.346222 7.885106 23 C 9.244073 7.690559 7.641195 7.546570 7.933400 24 C 8.359584 6.847489 6.610505 6.601116 6.869910 25 C 7.383587 5.647265 5.354005 5.238790 5.560079 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720878 3.583575 2.533517 3.623670 3.667295 28 C 4.394315 4.725592 3.809221 4.771753 4.661049 29 C 4.718635 5.085633 4.353148 5.125935 5.099755 30 C 4.399865 4.398147 3.851319 4.424138 4.640652 31 C 3.705012 3.113844 2.564702 3.126796 3.619002 32 H 3.129434 4.454286 5.221558 6.625900 7.631913 33 H 1.081144 2.864366 3.580395 4.879150 5.915461 34 H 4.344709 2.648709 1.923963 2.492211 3.091440 35 H 4.927431 2.742118 2.169522 1.093772 2.155367 36 H 8.127200 5.746378 5.879662 4.951701 5.673921 37 H 8.601328 6.559634 6.823093 6.313080 7.049337 38 H 10.075651 8.354291 8.564280 8.277804 8.865033 39 H 8.610388 7.307278 6.953783 7.077692 7.211285 40 H 6.835680 5.160724 4.637842 4.613584 4.786193 41 H 3.990223 3.820514 2.723187 3.863752 3.820308 42 H 5.551924 6.133625 5.436981 6.177053 6.064176 43 H 5.055987 5.079276 4.700473 5.098558 5.353195 44 H 2.734002 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726733 4.173004 46 H 6.061653 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723016 3.030478 2.503265 3.718676 1.402651 22 C 5.979326 4.407760 3.774787 2.452798 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943376 3.764118 2.453886 2.424551 25 C 4.160128 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310594 6.773349 27 C 4.875123 7.242420 6.562525 10.548832 7.383017 28 C 6.130001 8.534820 7.915337 11.885296 8.763144 29 C 6.579082 8.991345 8.559666 12.932994 9.558443 30 C 5.873204 8.218327 7.969410 12.749335 9.103673 31 C 4.531130 6.856136 6.616176 11.506436 7.774180 32 H 6.739199 7.892369 7.007148 8.846625 7.095127 33 H 5.737076 7.636489 7.222891 11.284359 8.080424 34 H 2.451355 4.203045 3.188337 7.116474 3.797052 35 H 2.118916 4.261197 4.332077 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607008 2.939209 37 H 4.829261 2.744014 2.729615 4.584263 2.162367 38 H 6.867880 5.072471 4.649563 2.673110 3.408425 39 H 6.186135 5.882500 4.633886 2.675498 3.408149 40 H 3.779935 4.032008 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285171 9.786037 6.919142 42 H 7.643616 10.058199 9.636311 13.951341 10.629038 43 H 6.517489 8.776758 8.669514 13.641698 9.878476 44 H 3.392989 5.151534 5.020606 9.902080 6.142458 45 H 2.547956 3.918395 3.536909 8.147952 4.488104 46 H 2.767532 4.802918 4.192392 8.574545 5.087294 47 H 2.691521 4.483808 4.393683 9.426447 5.577421 48 H 3.436165 5.707981 5.404846 10.243107 6.527684 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044109 9.088138 9.048107 7.941201 6.728577 27 C 8.712934 9.623848 9.384614 8.164748 7.077434 28 C 10.096318 11.007795 10.744714 9.503107 8.439612 29 C 10.855146 11.866345 11.729833 10.542828 9.397974 30 C 10.334878 11.445732 11.471795 10.379183 9.145855 31 C 8.979939 10.114273 10.201100 9.160483 7.895940 32 H 7.857842 8.307039 8.049444 7.297268 6.790166 33 H 9.097103 10.058961 10.116459 9.211492 8.156615 34 H 5.123369 6.016249 5.864039 4.747878 3.558902 35 H 6.803957 8.074518 8.405415 7.547597 6.172032 36 H 2.933180 4.252975 5.274883 5.285309 4.288615 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266571 9.062862 8.692446 7.421045 6.435012 42 H 11.932664 12.932968 12.767774 11.560249 10.437051 43 H 11.063171 12.226259 12.335520 11.288818 10.022820 44 H 7.105402 8.265389 8.581983 7.805180 6.567956 45 H 5.426044 6.531250 6.837128 6.119646 4.926645 46 H 6.445127 7.430912 7.308504 6.148864 4.919241 47 H 6.777125 7.930990 8.083297 7.115152 5.804340 48 H 7.833742 8.936000 8.936182 7.821963 6.540041 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662987 5.659348 6.498423 7.268855 7.272457 33 H 3.142700 3.632299 4.046980 4.067657 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762481 4.040983 4.999063 5.054663 4.101400 36 H 7.302294 8.318355 9.605453 10.031007 9.213107 37 H 8.343076 9.152897 10.523015 11.167902 10.523264 38 H 10.065591 10.646676 12.032773 12.861868 12.395207 39 H 8.167390 8.206730 9.491403 10.623729 10.601595 40 H 5.910694 6.143539 7.483035 8.490350 8.330069 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917229 4.973655 4.041811 45 H 3.462085 4.492249 5.717551 6.138233 5.431568 46 H 3.323462 3.655326 4.737606 5.442781 5.225395 47 H 4.009568 4.729383 5.642828 5.963887 5.409972 48 H 2.667218 3.192923 3.930892 4.239360 3.851909 31 32 33 34 35 31 C 0.000000 32 H 6.520198 0.000000 33 H 3.129222 4.160563 0.000000 34 H 4.437011 4.965031 4.924307 0.000000 35 H 2.829780 7.123274 4.806227 3.493009 0.000000 36 H 7.853223 8.691311 8.563122 5.244605 5.204530 37 H 9.145351 8.307570 9.275690 5.649982 6.815991 38 H 11.047904 9.056157 10.900420 7.038789 8.943682 39 H 9.459586 7.360572 9.483759 5.034923 8.086721 40 H 7.139285 6.438252 7.566442 2.776301 5.629812 41 H 3.369205 5.305077 4.174125 3.167979 4.521603 42 H 3.390748 8.057237 4.834878 6.932913 6.062100 43 H 2.135870 8.064442 4.148553 6.558733 4.572884 44 H 2.799366 5.152823 2.701390 3.637385 2.573019 45 H 4.103264 4.585096 3.798314 2.551288 3.016210 46 H 4.249007 7.400539 6.235312 2.668210 3.062461 47 H 4.431187 8.584756 6.843715 3.903114 2.516864 48 H 3.068428 7.892885 5.739107 3.761158 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315918 0.000000 38 H 4.714940 2.459012 0.000000 39 H 6.299208 4.958233 4.302894 0.000000 40 H 4.759185 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817447 10.107324 7.361361 5.456702 42 H 11.093872 12.251161 13.933750 11.599952 9.509199 43 H 9.722001 11.168157 13.144419 11.563625 9.248773 44 H 6.043267 7.113497 9.072601 8.321474 6.124831 45 H 4.824394 5.521436 7.348707 6.694349 4.615275 46 H 5.814194 6.882557 8.457421 6.374105 4.037236 47 H 5.374105 6.966532 8.862217 7.532050 5.144487 48 H 6.704058 8.114120 9.926238 8.087121 5.700918 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973434 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398235 6.060286 4.768122 4.402131 47 H 4.898808 6.878391 5.989541 4.921028 4.819252 48 H 3.556973 5.136669 4.548883 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654629 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02481 -24.77651 -24.76041 -19.19541 -14.46109 Alpha occ. eigenvalues -- -14.40144 -14.39062 -14.37580 -14.35920 -10.31172 Alpha occ. eigenvalues -- -10.30693 -10.30606 -10.30344 -10.27775 -10.27422 Alpha occ. eigenvalues -- -10.26821 -10.26723 -10.26473 -10.25985 -10.25667 Alpha occ. eigenvalues -- -10.25268 -10.25188 -10.24857 -10.24703 -10.24582 Alpha occ. eigenvalues -- -10.24153 -10.23964 -10.23773 -10.23667 -10.23164 Alpha occ. eigenvalues -- -10.21398 -8.04135 -5.98781 -5.98412 -5.98142 Alpha occ. eigenvalues -- -1.26073 -1.24888 -1.10319 -1.06280 -1.01475 Alpha occ. eigenvalues -- -0.93131 -0.92479 -0.90377 -0.90176 -0.86399 Alpha occ. eigenvalues -- -0.85012 -0.84216 -0.82349 -0.79995 -0.78983 Alpha occ. eigenvalues -- -0.77806 -0.76073 -0.75511 -0.69412 -0.68255 Alpha occ. eigenvalues -- -0.66740 -0.65223 -0.64813 -0.63861 -0.62423 Alpha occ. eigenvalues -- -0.61412 -0.60773 -0.58190 -0.57934 -0.56254 Alpha occ. eigenvalues -- -0.55357 -0.55237 -0.54119 -0.53146 -0.51686 Alpha occ. eigenvalues -- -0.50590 -0.49790 -0.49532 -0.48778 -0.47897 Alpha occ. eigenvalues -- -0.47707 -0.47589 -0.46408 -0.45911 -0.45632 Alpha occ. eigenvalues -- -0.45255 -0.45037 -0.44466 -0.44055 -0.43876 Alpha occ. eigenvalues -- -0.42657 -0.42439 -0.41852 -0.41239 -0.39903 Alpha occ. eigenvalues -- -0.39704 -0.39447 -0.39175 -0.38392 -0.37966 Alpha occ. eigenvalues -- -0.37370 -0.37136 -0.36545 -0.35999 -0.35518 Alpha occ. eigenvalues -- -0.34473 -0.33772 -0.32022 -0.31281 -0.30249 Alpha occ. eigenvalues -- -0.29917 -0.29585 -0.28667 -0.28544 -0.27851 Alpha occ. eigenvalues -- -0.26685 -0.25576 -0.24785 Alpha virt. eigenvalues -- -0.07098 -0.04197 -0.02634 -0.02184 -0.00567 Alpha virt. eigenvalues -- 0.00267 0.01240 0.02802 0.03431 0.05954 Alpha virt. eigenvalues -- 0.07480 0.08320 0.09719 0.10002 0.10402 Alpha virt. eigenvalues -- 0.11476 0.12250 0.12965 0.13330 0.13854 Alpha virt. eigenvalues -- 0.14782 0.14835 0.15464 0.15794 0.16554 Alpha virt. eigenvalues -- 0.16833 0.17041 0.17476 0.17771 0.17879 Alpha virt. eigenvalues -- 0.18257 0.19149 0.19338 0.20207 0.21035 Alpha virt. eigenvalues -- 0.21995 0.22586 0.22974 0.23480 0.24347 Alpha virt. eigenvalues -- 0.25179 0.25654 0.26121 0.26721 0.27649 Alpha virt. eigenvalues -- 0.28334 0.29568 0.29953 0.31121 0.31827 Alpha virt. eigenvalues -- 0.32312 0.33128 0.33674 0.34523 0.36092 Alpha virt. eigenvalues -- 0.36589 0.38241 0.38703 0.39817 0.40443 Alpha virt. eigenvalues -- 0.43017 0.43521 0.44155 0.46955 0.47466 Alpha virt. eigenvalues -- 0.48552 0.49196 0.49928 0.50474 0.51182 Alpha virt. eigenvalues -- 0.51685 0.52621 0.52996 0.53306 0.53684 Alpha virt. eigenvalues -- 0.53882 0.54771 0.54966 0.55558 0.56062 Alpha virt. eigenvalues -- 0.56433 0.57094 0.57558 0.57871 0.58351 Alpha virt. eigenvalues -- 0.58361 0.58943 0.59177 0.59686 0.59804 Alpha virt. eigenvalues -- 0.60209 0.60856 0.61001 0.61825 0.62335 Alpha virt. eigenvalues -- 0.63575 0.63605 0.65141 0.65225 0.65678 Alpha virt. eigenvalues -- 0.66105 0.66633 0.66892 0.68003 0.68412 Alpha virt. eigenvalues -- 0.69857 0.70507 0.70840 0.71626 0.72652 Alpha virt. eigenvalues -- 0.72893 0.73619 0.74205 0.74867 0.76500 Alpha virt. eigenvalues -- 0.76687 0.77429 0.78168 0.78370 0.78716 Alpha virt. eigenvalues -- 0.79287 0.79539 0.80080 0.80670 0.81622 Alpha virt. eigenvalues -- 0.81809 0.82082 0.82486 0.83073 0.83732 Alpha virt. eigenvalues -- 0.84046 0.84677 0.84960 0.85226 0.86089 Alpha virt. eigenvalues -- 0.86699 0.87276 0.87868 0.88180 0.88332 Alpha virt. eigenvalues -- 0.88882 0.89238 0.89918 0.90727 0.91681 Alpha virt. eigenvalues -- 0.92289 0.92385 0.93564 0.94105 0.94439 Alpha virt. eigenvalues -- 0.95378 0.96087 0.96384 0.97672 0.98333 Alpha virt. eigenvalues -- 0.99977 1.00369 1.01453 1.01773 1.02088 Alpha virt. eigenvalues -- 1.03214 1.04820 1.06805 1.08671 1.09890 Alpha virt. eigenvalues -- 1.10432 1.10806 1.11351 1.11840 1.12899 Alpha virt. eigenvalues -- 1.13611 1.14801 1.16419 1.17200 1.17697 Alpha virt. eigenvalues -- 1.18631 1.19782 1.20362 1.20675 1.21731 Alpha virt. eigenvalues -- 1.22565 1.23434 1.24677 1.26458 1.27061 Alpha virt. eigenvalues -- 1.28041 1.28708 1.29183 1.30752 1.30841 Alpha virt. eigenvalues -- 1.32659 1.33487 1.34441 1.35233 1.35574 Alpha virt. eigenvalues -- 1.36194 1.36592 1.37218 1.37412 1.37481 Alpha virt. eigenvalues -- 1.38137 1.39126 1.40057 1.40759 1.42270 Alpha virt. eigenvalues -- 1.43133 1.43239 1.43993 1.45377 1.46745 Alpha virt. eigenvalues -- 1.47060 1.48326 1.49022 1.50372 1.50535 Alpha virt. eigenvalues -- 1.51015 1.52157 1.52349 1.53791 1.54343 Alpha virt. eigenvalues -- 1.55295 1.56569 1.59384 1.60236 1.62692 Alpha virt. eigenvalues -- 1.63166 1.65854 1.66460 1.68158 1.69141 Alpha virt. eigenvalues -- 1.70246 1.73371 1.74818 1.74952 1.75666 Alpha virt. eigenvalues -- 1.76718 1.77039 1.77601 1.78846 1.79572 Alpha virt. eigenvalues -- 1.79926 1.80363 1.81605 1.81787 1.82835 Alpha virt. eigenvalues -- 1.82897 1.84008 1.84938 1.85777 1.86529 Alpha virt. eigenvalues -- 1.86842 1.88255 1.88596 1.89463 1.90371 Alpha virt. eigenvalues -- 1.91272 1.91905 1.92654 1.93302 1.93330 Alpha virt. eigenvalues -- 1.93908 1.93978 1.94872 1.95305 1.96084 Alpha virt. eigenvalues -- 1.96359 1.96834 1.97212 1.97809 1.98497 Alpha virt. eigenvalues -- 2.00178 2.00863 2.02307 2.03047 2.04602 Alpha virt. eigenvalues -- 2.04854 2.06065 2.06378 2.07012 2.07833 Alpha virt. eigenvalues -- 2.09183 2.09674 2.10272 2.10956 2.11229 Alpha virt. eigenvalues -- 2.11805 2.13258 2.14518 2.15034 2.16220 Alpha virt. eigenvalues -- 2.16602 2.18248 2.20455 2.22240 2.22510 Alpha virt. eigenvalues -- 2.23040 2.23896 2.24893 2.26145 2.26504 Alpha virt. eigenvalues -- 2.27270 2.28306 2.28599 2.29170 2.30161 Alpha virt. eigenvalues -- 2.30338 2.31815 2.32048 2.32467 2.33239 Alpha virt. eigenvalues -- 2.34835 2.35048 2.35908 2.36297 2.36974 Alpha virt. eigenvalues -- 2.38915 2.39437 2.39993 2.40139 2.41002 Alpha virt. eigenvalues -- 2.41268 2.43178 2.44163 2.44598 2.45448 Alpha virt. eigenvalues -- 2.47388 2.48385 2.48886 2.49689 2.49935 Alpha virt. eigenvalues -- 2.50846 2.51529 2.52117 2.53181 2.53868 Alpha virt. eigenvalues -- 2.55694 2.56408 2.57369 2.57778 2.58395 Alpha virt. eigenvalues -- 2.59101 2.59817 2.61846 2.62528 2.63223 Alpha virt. eigenvalues -- 2.63807 2.64226 2.65061 2.65460 2.65622 Alpha virt. eigenvalues -- 2.66569 2.68531 2.68725 2.69841 2.70641 Alpha virt. eigenvalues -- 2.71738 2.72954 2.74480 2.75518 2.75627 Alpha virt. eigenvalues -- 2.77660 2.78033 2.79952 2.81535 2.82568 Alpha virt. eigenvalues -- 2.83391 2.83681 2.84615 2.86591 2.88060 Alpha virt. eigenvalues -- 2.89650 2.91032 2.91507 2.93312 2.94564 Alpha virt. eigenvalues -- 2.96349 2.97103 3.02299 3.03805 3.05144 Alpha virt. eigenvalues -- 3.06009 3.06883 3.08365 3.09050 3.13021 Alpha virt. eigenvalues -- 3.14472 3.17506 3.18448 3.19396 3.21689 Alpha virt. eigenvalues -- 3.23227 3.25324 3.26976 3.29586 3.33596 Alpha virt. eigenvalues -- 3.36202 3.36726 3.38610 3.39764 3.45775 Alpha virt. eigenvalues -- 3.47250 3.48386 3.49264 3.50114 3.51589 Alpha virt. eigenvalues -- 3.52609 3.57960 3.59401 3.78303 3.79437 Alpha virt. eigenvalues -- 3.83868 3.95898 4.04444 4.06591 4.06941 Alpha virt. eigenvalues -- 4.10062 4.11732 4.13375 4.15545 4.15850 Alpha virt. eigenvalues -- 4.19234 4.23073 4.25372 4.27442 4.31525 Alpha virt. eigenvalues -- 4.34607 4.38812 4.40813 4.42970 4.44532 Alpha virt. eigenvalues -- 4.46064 4.48036 4.53278 4.64215 4.64990 Alpha virt. eigenvalues -- 4.68769 4.76118 4.86986 4.91437 5.31656 Alpha virt. eigenvalues -- 5.76880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.296234 -0.000063 0.000000 -0.000439 -0.000013 -0.000003 2 F -0.000063 9.101861 0.000000 0.000018 -0.000046 -0.000001 3 F 0.000000 0.000000 9.086088 0.000000 -0.000000 -0.000000 4 O -0.000439 0.000018 0.000000 8.227729 -0.002667 0.003155 5 N -0.000013 -0.000046 -0.000000 -0.002667 6.737431 0.285680 6 N -0.000003 -0.000001 -0.000000 0.003155 0.285680 6.792172 7 N -0.000000 -0.000000 0.000000 -0.000045 -0.076582 -0.066131 8 N -0.081133 -0.000000 0.000000 -0.017030 -0.000020 -0.000027 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000298 -0.115479 0.465244 11 C 0.000000 -0.000006 -0.000000 0.000627 0.370026 -0.107235 12 C 0.001398 -0.006544 0.000000 -0.060265 0.246305 -0.054320 13 C 0.001375 0.001749 -0.000032 0.234052 -0.053023 -0.002372 14 C -0.058511 -0.007240 0.000000 -0.046163 0.003924 -0.000008 15 C 0.000664 -0.000112 -0.000000 -0.005631 -0.000091 0.000000 16 C 0.308187 0.000266 -0.000000 -0.010650 0.000057 -0.000046 17 C 0.312219 -0.000000 0.000000 -0.000042 0.000000 0.000001 18 C -0.084314 0.000000 0.000000 0.000499 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003247 0.000000 0.000000 0.000091 -0.000000 -0.000004 21 C 0.000256 -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 0.000051 -0.000000 -0.000000 -0.000115 0.000000 0.000003 26 C -0.000223 -0.061066 0.003603 -0.051500 -0.003424 0.000019 27 C 0.000003 0.002902 -0.038064 -0.008357 0.000887 0.000027 28 C 0.000000 -0.000062 0.287747 0.000762 -0.000016 0.000001 29 C 0.000000 0.002959 -0.043266 -0.000008 0.000012 0.000000 30 C -0.000001 -0.042970 0.003348 -0.000058 -0.000006 0.000000 31 C -0.000023 0.279566 0.000113 0.003011 -0.001045 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005479 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0.000107 0.002684 -0.000244 2 F 0.000047 0.014342 0.000129 -0.000005 -0.000002 0.000051 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003357 -0.002115 0.011642 0.000156 0.000033 5 N 0.000000 -0.033314 -0.033106 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002955 0.005465 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000115 -0.000195 0.000000 0.000000 -0.000000 8 N 0.000000 0.000173 0.001973 0.004411 -0.000300 0.000109 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000214 -0.000040 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000819 0.004067 -0.000000 -0.000000 0.000000 12 C 0.000005 0.366233 0.377407 0.000436 -0.000069 0.000057 13 C -0.000127 -0.032140 -0.034573 -0.006738 0.004659 -0.008513 14 C -0.000000 0.001311 -0.009792 -0.033994 -0.031066 -0.030093 15 C 0.000001 -0.000136 0.000041 0.386559 0.384040 0.383330 16 C -0.000000 0.000370 0.005777 -0.009066 -0.003722 0.005788 17 C 0.000000 0.000001 -0.000139 -0.000004 -0.000103 0.000001 18 C -0.000000 -0.000012 0.000660 0.000038 -0.000030 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000029 -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 -0.000009 0.000000 0.000000 26 C 0.005383 -0.008586 0.005507 -0.001889 0.000055 0.007884 27 C 0.000209 -0.000111 -0.000088 0.000492 0.000015 0.000119 28 C 0.002829 0.000006 0.000001 -0.000002 0.000001 -0.000092 29 C -0.028222 -0.000013 -0.000000 -0.000001 -0.000000 -0.000016 30 C 0.367405 0.000175 0.000000 0.000004 -0.000000 -0.000042 31 C -0.030326 -0.000226 0.000113 0.000053 0.000072 0.001285 32 H -0.000000 0.000005 -0.000019 -0.000000 -0.000000 -0.000000 33 H 0.000015 0.000845 -0.000108 -0.000000 0.000000 0.000000 34 H -0.000000 0.000072 0.002364 0.000026 -0.000046 -0.000031 35 H 0.000003 0.000805 0.000186 0.004806 -0.003253 -0.003379 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 0.000068 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000053 0.000002 -0.000009 42 H -0.005023 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.522495 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.534786 -0.021094 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.021094 0.519138 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.536250 -0.026622 -0.024627 47 H -0.000000 -0.000001 -0.000003 -0.026622 0.554361 -0.026308 48 H -0.000001 -0.000006 -0.000003 -0.024627 -0.026308 0.542143 Mulliken charges: 1 1 S 0.329484 2 F -0.301570 3 F -0.297770 4 O -0.584156 5 N -0.285850 6 N -0.280805 7 N -0.501174 8 N -0.526327 9 N -0.510936 10 C 0.188764 11 C 0.272233 12 C -0.111796 13 C 0.243076 14 C -0.173684 15 C -0.375589 16 C 0.061375 17 C -0.397465 18 C 0.273273 19 C 0.274624 20 C 0.064064 21 C -0.152327 22 C -0.113360 23 C 0.047796 24 C -0.109145 25 C -0.139573 26 C -0.045091 27 C -0.181448 28 C 0.360561 29 C -0.184105 30 C -0.181423 31 C 0.326044 32 H 0.155240 33 H 0.173701 34 H 0.354133 35 H 0.163118 36 H 0.196223 37 H 0.149270 38 H 0.167607 39 H 0.169184 40 H 0.165037 41 H 0.182208 42 H 0.164724 43 H 0.165316 44 H 0.171017 45 H 0.179441 46 H 0.158042 47 H 0.145477 48 H 0.152564 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.329484 2 F -0.301570 3 F -0.297770 4 O -0.230023 5 N -0.285850 6 N -0.280805 7 N -0.501174 8 N -0.526327 9 N -0.510936 10 C 0.344003 11 C 0.445934 12 C 0.238662 13 C 0.243076 14 C -0.010566 15 C 0.080494 16 C 0.061375 17 C -0.201241 18 C 0.273273 19 C 0.274624 20 C 0.064064 21 C -0.003057 22 C 0.054247 23 C 0.047796 24 C 0.060039 25 C 0.025464 26 C -0.045091 27 C 0.000760 28 C 0.360561 29 C -0.019382 30 C -0.016107 31 C 0.326044 Electronic spatial extent (au): = 99941.6796 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6533 Y= 0.4238 Z= -2.8259 Tot= 10.0674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.8664 YY= -196.2667 ZZ= -223.7217 XY= -79.3193 XZ= -74.1653 YZ= -7.6791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7518 YY= 9.3516 ZZ= -18.1034 XY= -79.3193 XZ= -74.1653 YZ= -7.6791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.1849 YYY= -5063.3980 ZZZ= -3752.0229 XYY= -840.5247 XXY= -1645.9769 XXZ= -1177.8499 XZZ= -846.8621 YZZ= -1534.0348 YYZ= -1206.4723 XYZ= -460.4712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4006.4058 YYYY= -92588.9382 ZZZZ= -56657.4482 XXXY= -2024.3374 XXXZ= -2609.1905 YYYX= -10050.5014 YYYZ= -26999.8118 ZZZX= -10777.0228 ZZZY= -23419.1419 XXYY= -15818.5449 XXZZ= -10483.7103 YYZZ= -21537.1144 XXYZ= -8263.0593 YYXZ= -4186.9390 ZZXY= -4544.1492 N-N= 3.119273313884D+03 E-N=-1.043850500746D+04 KE= 1.781250921365D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPF\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\04-Jan-2024\0\\# apf/6-31g(d,p) nosymm opt=vtight freq int=ultr afine scrf(cpcm, solvent=carbontetrachloride)\\gaussian input\\0,1\S,- 2.9622559764,7.9764507005,6.689522881\F,-2.0187555277,10.8039204993,2. 7897910995\F,2.3698933874,9.3824838348,-0.0612418901\O,1.0862749501,8. 4357216381,4.4558169134\N,1.1141581879,11.2002747059,5.1001573142\N,2. 0962886907,10.9287530217,5.9859152857\N,2.7236901221,12.5991287155,4.5 9285007\N,-0.4839289886,7.3812017842,6.490537899\N,3.7592534714,4.2035 526305,11.984446832\C,3.0349917249,11.7922644105,5.6400111667\C,1.5070 886551,12.1934539995,4.2790361739\C,-0.1130610836,10.439066096,5.10383 27599\C,-0.055378668,9.1973726551,4.1705047841\C,-1.3485044918,8.33635 75293,4.3718790591\C,-1.3547568618,7.1087541371,3.4514231789\C,-1.4680 414223,7.8911982932,5.8035842036\C,-2.1809257861,7.2810285965,8.049384 3702\C,-0.8603567507,7.0355093346,7.7707277324\C,2.9786370707,4.687956 204,11.271729145\C,0.1267958815,6.4423100781,8.6837408112\C,-0.1062472 448,6.3781735059,10.0654092988\C,0.8226787349,5.8023424427,10.91647253 47\C,2.0166526214,5.2819516791,10.3965815995\C,2.2649324693,5.34942319 47,9.0190317935\C,1.3267262512,5.924624564,8.1760359138\C,0.0584343609 ,9.651184331,2.7191195051\C,1.1761511024,9.303335892,1.9589862691\C,1. 2834563653,9.7332845103,0.6448154073\C,0.3098125637,10.5107785018,0.03 6318622\C,-0.8098024842,10.865622075,0.7822243553\C,-0.9145033343,10.4 348914969,2.0948966241\H,3.9771211796,11.8451413632,6.1687386324\H,0.8 821784556,12.5848325336,3.4883517391\H,0.9325565713,8.0153791309,5.323 1147987\H,-2.212063469,8.9644124119,4.1349173241\H,-2.7310052421,7.073 1110539,8.955790048\H,-1.0141608396,6.7986869367,10.4856964682\H,0.635 7732179,5.7598651135,11.9841304936\H,3.1894650702,4.9486147887,8.61731 80563\H,1.5147028721,5.9712173205,7.1092713066\H,1.9569320837,8.699798 3393,2.4044994266\H,0.4289366387,10.8284903206,-0.9933753971\H,-1.6036 494938,11.4714364386,0.3592142621\H,-0.9377163299,11.0935368105,4.8155 766998\H,-0.268807123,10.1148193009,6.1343777134\H,-0.4667080615,6.498 8545915,3.6315018189\H,-2.2425936314,6.497900328,3.6349265062\H,-1.359 7188894,7.4145441597,2.4023643902\\Version=ES64L-G16RevA.03\HF=-1794.1 997659\RMSD=2.415e-09\RMSF=4.976e-07\Dipole=-3.7979152,0.1667273,-1.11 18023\Quadrupole=6.5067755,6.952676,-13.4594515,-58.971982,-55.1401085 ,-5.7092145\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 16 hours 13 minutes 37.8 seconds. Elapsed time: 0 days 4 hours 3 minutes 49.8 seconds. File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 4 21:57:10 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq -------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-43,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-105877.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9622559764,7.9764507005,6.689522881 F,0,-2.0187555277,10.8039204993,2.7897910995 F,0,2.3698933874,9.3824838348,-0.0612418901 O,0,1.0862749501,8.4357216381,4.4558169134 N,0,1.1141581879,11.2002747059,5.1001573142 N,0,2.0962886907,10.9287530217,5.9859152857 N,0,2.7236901221,12.5991287155,4.59285007 N,0,-0.4839289886,7.3812017842,6.490537899 N,0,3.7592534714,4.2035526305,11.984446832 C,0,3.0349917249,11.7922644105,5.6400111667 C,0,1.5070886551,12.1934539995,4.2790361739 C,0,-0.1130610836,10.439066096,5.1038327599 C,0,-0.055378668,9.1973726551,4.1705047841 C,0,-1.3485044918,8.3363575293,4.3718790591 C,0,-1.3547568618,7.1087541371,3.4514231789 C,0,-1.4680414223,7.8911982932,5.8035842036 C,0,-2.1809257861,7.2810285965,8.0493843702 C,0,-0.8603567507,7.0355093346,7.7707277324 C,0,2.9786370707,4.687956204,11.271729145 C,0,0.1267958815,6.4423100781,8.6837408112 C,0,-0.1062472448,6.3781735059,10.0654092988 C,0,0.8226787349,5.8023424427,10.9164725347 C,0,2.0166526214,5.2819516791,10.3965815995 C,0,2.2649324693,5.3494231947,9.0190317935 C,0,1.3267262512,5.924624564,8.1760359138 C,0,0.0584343609,9.651184331,2.7191195051 C,0,1.1761511024,9.303335892,1.9589862691 C,0,1.2834563653,9.7332845103,0.6448154073 C,0,0.3098125637,10.5107785018,0.036318622 C,0,-0.8098024842,10.865622075,0.7822243553 C,0,-0.9145033343,10.4348914969,2.0948966241 H,0,3.9771211796,11.8451413632,6.1687386324 H,0,0.8821784556,12.5848325336,3.4883517391 H,0,0.9325565713,8.0153791309,5.3231147987 H,0,-2.212063469,8.9644124119,4.1349173241 H,0,-2.7310052421,7.0731110539,8.955790048 H,0,-1.0141608396,6.7986869367,10.4856964682 H,0,0.6357732179,5.7598651135,11.9841304936 H,0,3.1894650702,4.9486147887,8.6173180563 H,0,1.5147028721,5.9712173205,7.1092713066 H,0,1.9569320837,8.6997983393,2.4044994266 H,0,0.4289366387,10.8284903206,-0.9933753971 H,0,-1.6036494938,11.4714364386,0.3592142621 H,0,-0.9377163299,11.0935368105,4.8155766998 H,0,-0.268807123,10.1148193009,6.1343777134 H,0,-0.4667080615,6.4988545915,3.6315018189 H,0,-2.2425936314,6.497900328,3.6349265062 H,0,-1.3597188894,7.4145441597,2.4023643902 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7392 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7156 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3559 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3424 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4017 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.976 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3501 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3472 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4441 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3215 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3581 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3203 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.304 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3784 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1627 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5544 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0915 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0915 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5665 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5249 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5344 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5041 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0938 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0923 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0932 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0927 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3718 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0805 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4697 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4297 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4027 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.402 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3852 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0853 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4024 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0847 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4014 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3863 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0842 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3957 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3966 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3869 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0828 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3866 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3913 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0842 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3855 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.5774 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.6556 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.6303 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.6967 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.6414 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.3321 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.2356 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.4106 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.2897 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5128 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.196 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.5117 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9585 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.5278 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.8298 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.9838 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.2745 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.391 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5659 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6411 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 110.002 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.3339 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1359 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.3436 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.6651 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.3357 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.4685 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.5263 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.9551 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.5062 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.0399 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2656 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.1531 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.4674 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6124 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.7005 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.5558 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2904 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.5277 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.5922 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.8639 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.4845 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.7366 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.761 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9948 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6536 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3448 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2518 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 119.9301 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.8179 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.8502 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1824 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.9574 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8305 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3616 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.8055 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0066 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1654 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.8277 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8573 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.8165 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.326 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.8133 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.2635 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.9218 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.2613 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.7115 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 117.021 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 120.0502 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.4917 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.4578 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.6864 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.9476 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.366 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.2146 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.2616 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5238 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.3045 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.493 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2024 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.4079 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.5482 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.0438 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9237 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.1119 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0134 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.6034 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.4017 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.1885 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 70.9783 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -49.74 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -169.8785 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.158 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 178.3038 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.241 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.755 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.1704 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 2.3155 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -90.5932 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 146.4092 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 29.5009 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 87.1387 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -35.8589 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -152.7672 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.03 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5373 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.108 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6673 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.2043 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.6968 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.428 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.9974 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7562 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.8712 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 51.604 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 172.9166 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -65.9805 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 173.8143 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -64.8731 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 56.2298 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -66.5805 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 54.732 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 175.835 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -59.9872 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 62.0434 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -179.7187 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.9015 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.0679 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.1699 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 58.2064 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -179.763 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.5252 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -1.0115 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.9274 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.3486 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.7125 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.1489 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.79 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.5216 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.6223 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4919 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.0963 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.0043 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.8902 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.6093 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.29 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.5958 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.0944 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.4625 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.7286 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.7145 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.0464 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.5105 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.7307 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7758 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.7152 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.3298 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 164.2368 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -15.9064 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -16.767 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 163.0897 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.1958 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.9676 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.6625 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.1741 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.3749 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.193 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.4853 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) -179.9468 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3644 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8005 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.4862 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.9498 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9389 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.1187 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.4997 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.3205 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.887 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0574 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.293 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.8774 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0133 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5784 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8154 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2503 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.147 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6524 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0338 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.7656 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.7338 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.1299 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8235 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0402 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.9822 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0058 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.2203 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.7916 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9941 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0446 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0179 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9674 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.0122 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9574 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.961 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0938 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8487 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0174 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.2049 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9291 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962256 7.976451 6.689523 2 9 0 -2.018756 10.803920 2.789791 3 9 0 2.369893 9.382484 -0.061242 4 8 0 1.086275 8.435722 4.455817 5 7 0 1.114158 11.200275 5.100157 6 7 0 2.096289 10.928753 5.985915 7 7 0 2.723690 12.599129 4.592850 8 7 0 -0.483929 7.381202 6.490538 9 7 0 3.759253 4.203553 11.984447 10 6 0 3.034992 11.792264 5.640011 11 6 0 1.507089 12.193454 4.279036 12 6 0 -0.113061 10.439066 5.103833 13 6 0 -0.055379 9.197373 4.170505 14 6 0 -1.348504 8.336358 4.371879 15 6 0 -1.354757 7.108754 3.451423 16 6 0 -1.468041 7.891198 5.803584 17 6 0 -2.180926 7.281029 8.049384 18 6 0 -0.860357 7.035509 7.770728 19 6 0 2.978637 4.687956 11.271729 20 6 0 0.126796 6.442310 8.683741 21 6 0 -0.106247 6.378174 10.065409 22 6 0 0.822679 5.802342 10.916473 23 6 0 2.016653 5.281952 10.396582 24 6 0 2.264932 5.349423 9.019032 25 6 0 1.326726 5.924625 8.176036 26 6 0 0.058434 9.651184 2.719120 27 6 0 1.176151 9.303336 1.958986 28 6 0 1.283456 9.733285 0.644815 29 6 0 0.309813 10.510779 0.036319 30 6 0 -0.809802 10.865622 0.782224 31 6 0 -0.914503 10.434891 2.094897 32 1 0 3.977121 11.845141 6.168739 33 1 0 0.882178 12.584833 3.488352 34 1 0 0.932557 8.015379 5.323115 35 1 0 -2.212063 8.964412 4.134917 36 1 0 -2.731005 7.073111 8.955790 37 1 0 -1.014161 6.798687 10.485696 38 1 0 0.635773 5.759865 11.984130 39 1 0 3.189465 4.948615 8.617318 40 1 0 1.514703 5.971217 7.109271 41 1 0 1.956932 8.699798 2.404499 42 1 0 0.428937 10.828490 -0.993375 43 1 0 -1.603649 11.471436 0.359214 44 1 0 -0.937716 11.093537 4.815577 45 1 0 -0.268807 10.114819 6.134378 46 1 0 -0.466708 6.498855 3.631502 47 1 0 -2.242594 6.497900 3.634927 48 1 0 -1.359719 7.414544 2.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908430 0.000000 3 F 8.716741 5.423017 0.000000 4 O 4.646609 4.245612 4.790392 0.000000 5 N 5.434729 3.912804 5.614381 2.838786 0.000000 6 N 5.899155 5.211946 6.247713 3.094598 1.350138 7 N 7.622019 5.381876 5.668558 4.475921 2.191973 8 N 2.556564 5.269366 7.421270 2.778064 4.367191 9 N 9.351453 12.707948 13.185229 9.040815 10.165830 10 C 7.185325 5.885655 6.225246 4.057856 2.081225 11 C 6.600652 4.071883 5.242518 3.785352 1.347234 12 C 4.086172 3.019864 5.827472 2.423163 1.444133 13 C 4.035596 2.888289 4.880972 1.401745 2.498737 14 C 2.846963 3.006843 5.879917 2.438251 3.846702 15 C 3.717827 3.812205 5.601936 2.954367 5.055137 16 C 1.739205 4.227314 7.165882 2.938965 4.255884 17 C 1.715608 6.332487 9.534586 4.992158 5.908977 18 C 2.544082 6.352365 8.791050 4.091284 5.326906 19 C 8.191765 11.589747 12.281913 8.005213 9.163780 20 C 3.984060 7.639743 9.494779 4.771753 6.037813 21 C 4.701902 8.728089 10.849250 6.092876 7.028213 22 C 6.076149 9.956530 11.649957 6.981708 7.940539 23 C 6.766989 10.229366 11.238559 6.790033 7.993319 24 C 6.296935 9.322283 9.936195 5.633596 7.135427 25 C 4.981474 8.000713 8.994317 4.494825 6.110540 26 C 5.262452 2.376660 3.625666 2.355828 3.030441 27 C 6.423785 3.626213 2.347894 2.644805 3.670038 28 C 7.592827 4.080660 1.342357 4.030668 4.693697 29 C 7.835456 3.617979 2.350851 4.943756 5.173475 30 C 6.919288 2.344291 3.608545 4.795290 4.739004 31 C 5.598912 1.355889 4.067402 3.684255 3.705789 32 H 7.961968 6.960745 6.889160 4.786986 3.123184 33 H 6.801791 3.474918 5.006790 4.265298 2.137459 34 H 4.127730 4.785806 5.738136 0.975973 3.197851 35 H 2.839871 2.287034 6.227107 3.355820 4.122441 36 H 2.450605 7.241946 10.614105 6.056244 6.832618 37 H 4.426413 8.733731 11.373906 6.591749 7.273771 38 H 6.774359 10.817805 12.697304 8.002416 8.787263 39 H 7.122349 9.765769 9.779995 5.822492 7.467300 40 H 4.923445 7.382294 7.986510 3.646663 5.616050 41 H 6.563769 4.514629 2.591617 2.244033 3.772164 42 H 8.869117 4.506013 2.593669 5.987582 6.143199 43 H 7.357550 2.554524 4.508830 5.764843 5.471430 44 H 4.162531 2.314375 6.136069 3.360052 2.074263 45 H 3.483601 3.837113 6.773829 2.733712 2.039710 46 H 4.214563 4.653055 5.477041 2.615857 5.172953 47 H 3.469090 4.393878 6.577045 3.938322 5.960454 48 H 4.611246 3.474522 4.883866 3.352962 5.265920 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.415573 6.412238 0.000000 9 N 9.163850 11.233601 7.634467 0.000000 10 C 1.321539 1.358118 5.706459 9.917911 0.000000 11 C 2.204555 1.320292 5.657973 11.326258 2.085112 12 C 2.428804 3.601962 3.378021 10.060780 3.468266 13 C 3.305006 4.412884 2.977362 10.027330 4.294566 14 C 4.603502 5.899391 2.479623 10.055867 5.724202 15 C 5.738097 6.934032 3.173135 10.363676 6.781967 16 C 4.686623 6.418808 1.304024 8.895302 5.960065 17 C 5.988185 8.017797 2.306477 7.761527 7.304938 18 C 5.204292 7.341537 1.378436 6.864125 6.506951 19 C 8.225929 10.356596 6.488661 1.162745 9.065904 20 C 5.593329 7.834900 2.462649 5.394575 6.807636 21 C 6.496246 8.755440 3.732079 4.832575 7.665762 22 C 7.225826 9.476199 4.877388 3.510010 8.283389 23 C 7.165660 9.366124 5.090868 2.592473 8.126878 24 C 6.352728 8.506455 4.251781 3.512791 7.315803 25 C 5.516354 7.703229 2.870713 4.835625 6.616554 26 C 4.056721 4.393726 4.435152 11.367455 4.687827 27 C 4.439008 4.493814 5.194750 11.540800 4.816638 28 C 5.533280 5.086680 6.544342 12.856700 5.679723 29 C 6.226066 5.563272 7.216732 13.944085 6.361618 30 C 5.960516 5.478274 6.695687 13.811199 6.264120 31 C 4.944572 4.915297 5.369551 12.588756 5.478030 32 H 2.100172 2.150119 6.319120 9.605405 1.081645 33 H 3.233340 2.147391 6.160937 12.276280 3.145220 34 H 3.206450 4.975159 1.942032 8.178850 4.334226 35 H 5.083968 6.146749 3.322943 10.951599 6.147653 36 H 6.854845 8.906504 3.349887 7.715607 8.155459 37 H 6.854223 9.074265 4.072071 5.636174 8.050597 38 H 8.051652 10.284257 5.836268 3.489733 9.077111 39 H 6.624301 8.657000 4.892290 3.495330 7.464835 40 H 5.116379 7.191887 2.522978 5.650662 6.193108 41 H 4.220687 4.536692 4.938847 10.734989 4.603705 42 H 7.176393 6.293407 8.290119 14.946728 7.191815 43 H 6.756020 6.158022 7.454993 14.721715 7.036103 44 H 3.256076 3.965137 4.097908 10.996641 4.117077 45 H 2.505635 4.183675 2.765103 9.240760 3.738089 46 H 5.633491 6.950984 2.992143 9.638405 6.657041 47 H 6.632157 7.925060 3.468089 10.535686 7.739739 48 H 6.093890 6.953587 4.181062 11.328312 6.997162 11 12 13 14 15 11 C 0.000000 12 C 2.526470 0.000000 13 C 3.380767 1.554423 0.000000 14 C 4.800023 2.546264 1.566548 0.000000 15 C 5.893155 3.919597 2.562770 1.534369 0.000000 16 C 5.448399 2.969386 2.523620 1.504073 2.481474 17 C 7.207558 4.788062 4.820377 3.915442 4.674771 18 C 6.663415 4.388049 4.275891 3.671875 4.348125 19 C 10.363190 8.982027 8.942454 8.924288 9.262600 20 C 7.374435 5.370971 5.290828 4.935188 5.478713 21 C 8.360769 6.411563 6.534552 6.147680 6.770328 22 C 9.239604 7.494104 7.602979 7.346222 7.885106 23 C 9.244073 7.690559 7.641195 7.546570 7.933400 24 C 8.359584 6.847489 6.610505 6.601116 6.869910 25 C 7.383587 5.647265 5.354005 5.238790 5.560079 26 C 3.315882 2.517345 1.524932 2.537688 2.999555 27 C 3.720878 3.583575 2.533517 3.623670 3.667295 28 C 4.394315 4.725592 3.809221 4.771753 4.661049 29 C 4.718635 5.085633 4.353148 5.125935 5.099755 30 C 4.399865 4.398147 3.851319 4.424138 4.640652 31 C 3.705012 3.113844 2.564702 3.126796 3.619002 32 H 3.129434 4.454286 5.221558 6.625900 7.631913 33 H 1.081144 2.864366 3.580395 4.879150 5.915461 34 H 4.344709 2.648709 1.923963 2.492211 3.091440 35 H 4.927431 2.742118 2.169522 1.093772 2.155367 36 H 8.127200 5.746378 5.879662 4.951701 5.673921 37 H 8.601328 6.559634 6.823093 6.313080 7.049337 38 H 10.075651 8.354291 8.564280 8.277804 8.865033 39 H 8.610388 7.307278 6.953783 7.077692 7.211285 40 H 6.835680 5.160724 4.637842 4.613584 4.786193 41 H 3.990223 3.820514 2.723187 3.863752 3.820308 42 H 5.551924 6.133625 5.436981 6.177053 6.064176 43 H 5.055987 5.079276 4.700473 5.098558 5.353195 44 H 2.734002 1.091549 2.188624 2.822703 4.232414 45 H 3.304061 1.091520 2.178086 2.726733 4.173004 46 H 6.061653 4.221148 2.782394 2.168442 1.092262 47 H 6.849403 4.714380 3.515381 2.173113 1.093193 48 H 5.880345 4.242619 2.829505 2.174593 1.092729 16 17 18 19 20 16 C 0.000000 17 C 2.433953 0.000000 18 C 2.229605 1.371799 0.000000 19 C 7.741726 6.612762 5.701394 0.000000 20 C 3.596955 2.536028 1.469676 4.231836 0.000000 21 C 4.723016 3.030478 2.503265 3.718676 1.402651 22 C 5.979326 4.407760 3.774787 2.452798 2.424645 23 C 6.328261 5.208196 4.271681 1.429730 2.802109 24 C 5.543899 4.943376 3.764118 2.453886 2.424551 25 C 4.160128 3.762910 2.486297 3.720413 1.401997 26 C 3.865437 6.248527 5.762350 10.310594 6.773349 27 C 4.875123 7.242420 6.562525 10.548832 7.383017 28 C 6.130001 8.534820 7.915337 11.885296 8.763144 29 C 6.579082 8.991345 8.559666 12.932994 9.558443 30 C 5.873204 8.218327 7.969410 12.749335 9.103673 31 C 4.531130 6.856136 6.616176 11.506436 7.774180 32 H 6.739199 7.892369 7.007148 8.846625 7.095127 33 H 5.737076 7.636489 7.222891 11.284359 8.080424 34 H 2.451355 4.203045 3.188337 7.116474 3.797052 35 H 2.118916 4.261197 4.332077 9.806403 5.702899 36 H 3.492957 1.080457 2.214749 6.607008 2.939209 37 H 4.829261 2.744014 2.729615 4.584263 2.162367 38 H 6.867880 5.072471 4.649563 2.673110 3.408425 39 H 6.186135 5.882500 4.633886 2.675498 3.408149 40 H 3.779935 4.032008 2.685359 4.595206 2.151085 41 H 4.892653 7.141394 6.285171 9.786037 6.919142 42 H 7.643616 10.058199 9.636311 13.951341 10.629038 43 H 6.517489 8.776758 8.669514 13.641698 9.878476 44 H 3.392989 5.151534 5.020606 9.902080 6.142458 45 H 2.547956 3.918395 3.536909 8.147952 4.488104 46 H 2.767532 4.802918 4.192392 8.574545 5.087294 47 H 2.691521 4.483808 4.393683 9.426447 5.577421 48 H 3.436165 5.707981 5.404846 10.243107 6.527684 21 22 23 24 25 21 C 0.000000 22 C 1.385205 0.000000 23 C 2.412070 1.402379 0.000000 24 C 2.788499 2.426008 1.401370 0.000000 25 C 2.414301 2.789088 2.412437 1.386265 0.000000 26 C 8.044109 9.088138 9.048107 7.941201 6.728577 27 C 8.712934 9.623848 9.384614 8.164748 7.077434 28 C 10.096318 11.007795 10.744714 9.503107 8.439612 29 C 10.855146 11.866345 11.729833 10.542828 9.397974 30 C 10.334878 11.445732 11.471795 10.379183 9.145855 31 C 8.979939 10.114273 10.201100 9.160483 7.895940 32 H 7.857842 8.307039 8.049444 7.297268 6.790166 33 H 9.097103 10.058961 10.116459 9.211492 8.156615 34 H 5.123369 6.016249 5.864039 4.747878 3.558902 35 H 6.803957 8.074518 8.405415 7.547597 6.172032 36 H 2.933180 4.252975 5.274883 5.285309 4.288615 37 H 1.085256 2.133600 3.390318 3.873490 3.402686 38 H 2.148113 1.084726 2.157670 3.407995 3.873777 39 H 3.873284 3.408319 2.156938 1.084796 2.148749 40 H 3.395857 3.873267 3.396093 2.143982 1.084201 41 H 8.266571 9.062862 8.692446 7.421045 6.435012 42 H 11.932664 12.932968 12.767774 11.560249 10.437051 43 H 11.063171 12.226259 12.335520 11.288818 10.022820 44 H 7.105402 8.265389 8.581983 7.805180 6.567956 45 H 5.426044 6.531250 6.837128 6.119646 4.926645 46 H 6.445127 7.430912 7.308504 6.148864 4.919241 47 H 6.777125 7.930990 8.083297 7.115152 5.804340 48 H 7.833742 8.936000 8.936182 7.821963 6.540041 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.410427 1.386872 0.000000 29 C 2.828341 2.430043 1.386632 0.000000 30 C 2.445456 2.787386 2.383863 1.391340 0.000000 31 C 1.396588 2.381119 2.725072 2.396341 1.385496 32 H 5.662987 5.659348 6.498423 7.268855 7.272457 33 H 3.142700 3.632299 4.046980 4.067657 3.625136 34 H 3.196989 3.610475 4.996080 5.879204 5.637321 35 H 2.762481 4.040983 4.999063 5.054663 4.101400 36 H 7.302294 8.318355 9.605453 10.031007 9.213107 37 H 8.343076 9.152897 10.523015 11.167902 10.523264 38 H 10.065591 10.646676 12.032773 12.861868 12.395207 39 H 8.167390 8.206730 9.491403 10.623729 10.601595 40 H 5.910694 6.143539 7.483035 8.490350 8.330069 41 H 2.146722 1.082755 2.148988 3.406014 3.870063 42 H 3.912281 3.406004 2.147871 1.084159 2.165319 43 H 3.412476 3.871333 3.382029 2.165286 1.084501 44 H 2.732733 3.979116 4.917229 4.973655 4.041811 45 H 3.462085 4.492249 5.717551 6.138233 5.431568 46 H 3.323462 3.655326 4.737606 5.442781 5.225395 47 H 4.009568 4.729383 5.642828 5.963887 5.409972 48 H 2.667218 3.192923 3.930892 4.239360 3.851909 31 32 33 34 35 31 C 0.000000 32 H 6.520198 0.000000 33 H 3.129222 4.160563 0.000000 34 H 4.437011 4.965031 4.924307 0.000000 35 H 2.829780 7.123274 4.806227 3.493009 0.000000 36 H 7.853223 8.691311 8.563122 5.244605 5.204530 37 H 9.145351 8.307570 9.275690 5.649982 6.815991 38 H 11.047904 9.056157 10.900420 7.038789 8.943682 39 H 9.459586 7.360572 9.483759 5.034923 8.086721 40 H 7.139285 6.438252 7.566442 2.776301 5.629812 41 H 3.369205 5.305077 4.174125 3.167979 4.521603 42 H 3.390748 8.057237 4.834878 6.932913 6.062100 43 H 2.135870 8.064442 4.148553 6.558733 4.572884 44 H 2.799366 5.152823 2.701390 3.637385 2.573019 45 H 4.103264 4.585096 3.798314 2.551288 3.016210 46 H 4.249007 7.400539 6.235312 2.668210 3.062461 47 H 4.431187 8.584756 6.843715 3.903114 2.516864 48 H 3.068428 7.892885 5.739107 3.761158 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315918 0.000000 38 H 4.714940 2.459012 0.000000 39 H 6.299208 4.958233 4.302894 0.000000 40 H 4.759185 4.298849 4.957967 2.474823 0.000000 41 H 8.218411 8.817447 10.107324 7.361361 5.456702 42 H 11.093872 12.251161 13.933750 11.599952 9.509199 43 H 9.722001 11.168157 13.144419 11.563625 9.248773 44 H 6.043267 7.113497 9.072601 8.321474 6.124831 45 H 4.824394 5.521436 7.348707 6.694349 4.615275 46 H 5.814194 6.882557 8.457421 6.374105 4.037236 47 H 5.374105 6.966532 8.862217 7.532050 5.144487 48 H 6.704058 8.114120 9.926238 8.087121 5.700918 41 42 43 44 45 41 H 0.000000 42 H 4.290880 0.000000 43 H 4.954080 2.524735 0.000000 44 H 4.463437 5.973434 4.521664 0.000000 45 H 4.568172 7.197294 6.080685 1.773292 0.000000 46 H 3.496244 6.398235 6.060286 4.768122 4.402131 47 H 4.898808 6.878391 5.989541 4.921028 4.819252 48 H 3.556973 5.136669 4.548883 4.420030 4.733867 46 47 48 46 H 0.000000 47 H 1.775889 0.000000 48 H 1.773904 1.771698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301957 0.0722033 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2733138837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105877.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1331 705. Error on total polarization charges = 0.00600 SCF Done: E(RAPF) = -1794.19976590 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13302221D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 3.79D+02 1.04D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 6.99D+01 1.28D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 9.11D-01 9.44D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.54D-03 8.20D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.36D-05 2.40D-04. 132 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.99D-08 7.76D-06. 41 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.20D-11 2.68D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.34D-14 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 896 with 147 vectors. Isotropic polarizability for W= 0.000000 322.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02481 -24.77651 -24.76041 -19.19541 -14.46109 Alpha occ. eigenvalues -- -14.40144 -14.39062 -14.37580 -14.35920 -10.31172 Alpha occ. eigenvalues -- -10.30693 -10.30606 -10.30344 -10.27775 -10.27422 Alpha occ. eigenvalues -- -10.26821 -10.26723 -10.26473 -10.25985 -10.25667 Alpha occ. eigenvalues -- -10.25268 -10.25188 -10.24857 -10.24703 -10.24582 Alpha occ. eigenvalues -- -10.24153 -10.23964 -10.23773 -10.23667 -10.23164 Alpha occ. eigenvalues -- -10.21398 -8.04135 -5.98781 -5.98412 -5.98142 Alpha occ. eigenvalues -- -1.26073 -1.24888 -1.10319 -1.06280 -1.01475 Alpha occ. eigenvalues -- -0.93131 -0.92479 -0.90377 -0.90176 -0.86399 Alpha occ. eigenvalues -- -0.85012 -0.84216 -0.82349 -0.79995 -0.78983 Alpha occ. 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0.554309 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000003 0.468651 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.002133 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.001275 0.000000 -0.000006 41 H 0.004544 0.000000 0.000003 -0.000237 -0.000024 0.000000 42 H 0.003451 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 43 H -0.030326 -0.000000 0.000015 -0.000000 0.000003 0.000000 44 H -0.000226 0.000005 0.000845 0.000072 0.000805 0.000000 45 H 0.000113 -0.000019 -0.000108 0.002364 0.000186 -0.000002 46 H 0.000053 -0.000000 -0.000000 0.000026 0.004806 -0.000000 47 H 0.000072 -0.000000 0.000000 -0.000046 -0.003253 0.000000 48 H 0.001285 -0.000000 0.000000 -0.000031 -0.003379 -0.000000 37 38 39 40 41 42 1 S -0.000056 -0.000000 -0.000000 0.000037 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000015 -0.000019 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000795 -0.000951 4 O 0.000000 -0.000000 -0.000000 0.000124 0.015282 0.000000 5 N 0.000000 -0.000000 -0.000000 0.000000 -0.000037 0.000000 6 N -0.000000 0.000000 0.000000 -0.000004 0.000009 -0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000005 -0.000000 8 N 0.000022 0.000001 -0.000001 0.009664 0.000003 0.000000 9 N -0.000000 0.000543 0.000518 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000030 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000040 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000006 0.000452 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000029 -0.013624 0.000006 14 C 0.000000 0.000000 -0.000000 -0.000001 0.000423 -0.000000 15 C -0.000000 0.000000 -0.000000 0.000002 0.000043 -0.000000 16 C -0.000005 -0.000000 -0.000000 -0.000190 -0.000009 0.000000 17 C 0.004687 0.000002 0.000002 0.000355 0.000000 0.000000 18 C -0.009899 -0.000164 -0.000154 -0.011024 -0.000000 -0.000000 19 C -0.000202 -0.005390 -0.005517 -0.000184 -0.000000 0.000000 20 C -0.036157 0.002726 0.002726 -0.036898 -0.000000 -0.000000 21 C 0.372902 -0.029144 0.000486 0.004496 -0.000000 -0.000000 22 C -0.031969 0.378952 0.003956 0.000491 -0.000000 -0.000000 23 C 0.003411 -0.038179 -0.038832 0.003426 -0.000000 -0.000000 24 C 0.000514 0.003928 0.379940 -0.033657 0.000000 0.000000 25 C 0.004555 0.000516 -0.029049 0.377172 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.029184 -0.000043 27 C 0.000000 -0.000000 0.000000 0.000000 0.369597 0.005421 28 C 0.000000 -0.000000 0.000000 0.000000 -0.034129 -0.031545 29 C -0.000000 0.000000 0.000000 -0.000000 0.005328 0.372415 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000191 -0.030941 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004544 0.003451 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000003 -0.000000 34 H -0.000000 0.000000 -0.000001 0.001275 -0.000237 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000024 0.000000 36 H 0.002133 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.545272 -0.004356 0.000015 -0.000137 0.000000 -0.000000 38 H -0.004356 0.523077 -0.000133 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000133 0.521010 -0.004150 0.000000 -0.000000 40 H -0.000137 0.000014 -0.004150 0.524115 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.500465 -0.000122 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000122 0.522626 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.005023 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000025 0.000000 45 H -0.000000 0.000000 0.000000 -0.000001 -0.000017 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000068 0.000053 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000009 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000139 -0.000935 0.000107 0.002684 -0.000244 2 F 0.000047 0.014342 0.000129 -0.000005 -0.000002 0.000051 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003357 -0.002115 0.011642 0.000156 0.000033 5 N 0.000000 -0.033314 -0.033106 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002955 0.005465 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000115 -0.000195 0.000000 0.000000 -0.000000 8 N 0.000000 0.000173 0.001973 0.004411 -0.000300 0.000109 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000214 -0.000040 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000819 0.004067 -0.000000 -0.000000 0.000000 12 C 0.000005 0.366233 0.377407 0.000436 -0.000069 0.000057 13 C -0.000127 -0.032140 -0.034573 -0.006738 0.004659 -0.008513 14 C -0.000000 0.001311 -0.009792 -0.033994 -0.031066 -0.030093 15 C 0.000001 -0.000136 0.000041 0.386559 0.384040 0.383330 16 C -0.000000 0.000370 0.005777 -0.009066 -0.003722 0.005788 17 C 0.000000 0.000001 -0.000139 -0.000004 -0.000103 0.000001 18 C -0.000000 -0.000012 0.000660 0.000038 -0.000030 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000029 -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 -0.000009 0.000000 0.000000 26 C 0.005383 -0.008586 0.005507 -0.001889 0.000055 0.007884 27 C 0.000209 -0.000111 -0.000088 0.000492 0.000015 0.000119 28 C 0.002829 0.000006 0.000001 -0.000002 0.000001 -0.000092 29 C -0.028222 -0.000013 -0.000000 -0.000001 -0.000000 -0.000016 30 C 0.367405 0.000175 0.000000 0.000004 -0.000000 -0.000042 31 C -0.030326 -0.000226 0.000113 0.000053 0.000072 0.001285 32 H -0.000000 0.000005 -0.000019 -0.000000 -0.000000 -0.000000 33 H 0.000015 0.000845 -0.000108 -0.000000 0.000000 0.000000 34 H -0.000000 0.000072 0.002364 0.000026 -0.000046 -0.000031 35 H 0.000003 0.000805 0.000186 0.004806 -0.003253 -0.003379 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 0.000068 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000053 0.000002 -0.000009 42 H -0.005023 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.522495 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.534786 -0.021094 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.021094 0.519138 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.536250 -0.026622 -0.024627 47 H -0.000000 -0.000001 -0.000003 -0.026622 0.554361 -0.026308 48 H -0.000001 -0.000006 -0.000003 -0.024627 -0.026308 0.542143 Mulliken charges: 1 1 S 0.329484 2 F -0.301570 3 F -0.297770 4 O -0.584156 5 N -0.285851 6 N -0.280805 7 N -0.501175 8 N -0.526328 9 N -0.510934 10 C 0.188763 11 C 0.272235 12 C -0.111796 13 C 0.243077 14 C -0.173684 15 C -0.375589 16 C 0.061375 17 C -0.397465 18 C 0.273274 19 C 0.274623 20 C 0.064064 21 C -0.152328 22 C -0.113360 23 C 0.047796 24 C -0.109144 25 C -0.139573 26 C -0.045091 27 C -0.181448 28 C 0.360561 29 C -0.184105 30 C -0.181423 31 C 0.326043 32 H 0.155240 33 H 0.173701 34 H 0.354133 35 H 0.163118 36 H 0.196223 37 H 0.149270 38 H 0.167607 39 H 0.169184 40 H 0.165037 41 H 0.182208 42 H 0.164724 43 H 0.165316 44 H 0.171017 45 H 0.179441 46 H 0.158042 47 H 0.145477 48 H 0.152564 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.329484 2 F -0.301570 3 F -0.297770 4 O -0.230023 5 N -0.285851 6 N -0.280805 7 N -0.501175 8 N -0.526328 9 N -0.510934 10 C 0.344003 11 C 0.445936 12 C 0.238662 13 C 0.243077 14 C -0.010566 15 C 0.080494 16 C 0.061375 17 C -0.201242 18 C 0.273274 19 C 0.274623 20 C 0.064064 21 C -0.003058 22 C 0.054247 23 C 0.047796 24 C 0.060040 25 C 0.025464 26 C -0.045091 27 C 0.000760 28 C 0.360561 29 C -0.019382 30 C -0.016107 31 C 0.326043 APT charges: 1 1 S -0.151184 2 F -0.569770 3 F -0.597948 4 O -0.814001 5 N -0.295691 6 N -0.280110 7 N -0.565655 8 N -0.663020 9 N -0.499258 10 C 0.257322 11 C 0.348605 12 C 0.260145 13 C 0.581272 14 C -0.018325 15 C -0.025047 16 C 0.436900 17 C -0.083974 18 C 0.170011 19 C 0.381591 20 C 0.273266 21 C -0.173720 22 C 0.043766 23 C -0.090530 24 C 0.067013 25 C -0.182208 26 C -0.031565 27 C -0.146190 28 C 0.629635 29 C -0.097222 30 C -0.046350 31 C 0.453248 32 H 0.064759 33 H 0.093553 34 H 0.494444 35 H 0.026803 36 H 0.120508 37 H 0.057318 38 H 0.061466 39 H 0.063429 40 H 0.086438 41 H 0.137317 42 H 0.080050 43 H 0.077519 44 H 0.028942 45 H 0.009727 46 H 0.034570 47 H -0.004436 48 H -0.003414 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.151184 2 F -0.569770 3 F -0.597948 4 O -0.319557 5 N -0.295691 6 N -0.280110 7 N -0.565655 8 N -0.663020 9 N -0.499258 10 C 0.322081 11 C 0.442158 12 C 0.298814 13 C 0.581272 14 C 0.008478 15 C 0.001674 16 C 0.436900 17 C 0.036534 18 C 0.170011 19 C 0.381591 20 C 0.273266 21 C -0.116402 22 C 0.105232 23 C -0.090530 24 C 0.130442 25 C -0.095771 26 C -0.031565 27 C -0.008873 28 C 0.629635 29 C -0.017172 30 C 0.031169 31 C 0.453248 Electronic spatial extent (au): = 99941.6795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6533 Y= 0.4238 Z= -2.8259 Tot= 10.0674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.8664 YY= -196.2666 ZZ= -223.7217 XY= -79.3194 XZ= -74.1653 YZ= -7.6792 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7518 YY= 9.3516 ZZ= -18.1034 XY= -79.3194 XZ= -74.1653 YZ= -7.6792 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.1848 YYY= -5063.3970 ZZZ= -3752.0223 XYY= -840.5250 XXY= -1645.9770 XXZ= -1177.8497 XZZ= -846.8615 YZZ= -1534.0354 YYZ= -1206.4729 XYZ= -460.4713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4006.4053 YYYY= -92588.9221 ZZZZ= -56657.4335 XXXY= -2024.3372 XXXZ= -2609.1888 YYYX= -10050.5052 YYYZ= -26999.8166 ZZZX= -10777.0127 ZZZY= -23419.1449 XXYY= -15818.5464 XXZZ= -10483.7063 YYZZ= -21537.1209 XXYZ= -8263.0591 YYXZ= -4186.9413 ZZXY= -4544.1483 N-N= 3.119273313884D+03 E-N=-1.043850501349D+04 KE= 1.781250922919D+03 Exact polarizability: 347.917 -57.344 229.604 41.189 -88.577 391.143 Approx polarizability: 507.548 -98.949 298.771 32.674 -96.275 485.097 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8078 -0.0011 0.0013 0.0013 0.8269 2.9047 Low frequencies --- 14.6209 24.1328 26.9313 Diagonal vibrational polarizability: 65.3035823 78.1832408 75.3653851 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.6041 24.1066 26.9208 Red. masses -- 8.6785 6.6067 4.5728 Frc consts -- 0.0011 0.0023 0.0020 IR Inten -- 0.2058 0.1784 0.1893 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.12 -0.07 -0.01 0.08 0.03 0.03 0.01 -0.02 2 9 0.01 0.08 0.06 -0.03 -0.05 -0.10 -0.02 -0.04 0.04 3 9 -0.06 0.04 -0.04 0.07 -0.04 0.05 -0.01 0.14 -0.02 4 8 -0.04 -0.07 -0.05 -0.04 0.04 0.03 0.02 -0.04 -0.05 5 7 0.07 -0.11 0.06 -0.06 -0.01 0.06 0.00 -0.04 -0.00 6 7 0.05 -0.19 0.06 -0.18 0.01 0.20 0.03 -0.06 -0.04 7 7 0.16 -0.20 0.11 0.07 -0.11 0.17 -0.03 -0.01 -0.01 8 7 -0.03 -0.00 -0.03 -0.03 0.00 -0.02 0.02 -0.05 -0.03 9 7 0.08 0.28 0.04 0.09 0.02 -0.14 -0.05 0.02 0.08 10 6 0.10 -0.24 0.09 -0.10 -0.06 0.26 0.01 -0.04 -0.04 11 6 0.14 -0.12 0.08 0.09 -0.08 0.04 -0.03 -0.01 0.02 12 6 0.03 -0.05 0.02 -0.09 0.04 -0.04 0.01 -0.06 0.01 13 6 -0.02 -0.02 -0.02 -0.04 0.02 -0.01 0.01 -0.04 -0.02 14 6 -0.04 0.01 -0.03 -0.04 0.00 -0.02 0.02 -0.06 -0.03 15 6 -0.08 0.03 -0.06 -0.02 -0.01 -0.00 0.05 -0.06 -0.03 16 6 -0.04 -0.03 -0.04 -0.03 0.02 -0.01 0.02 -0.05 -0.03 17 6 -0.05 -0.11 -0.06 0.01 0.09 0.02 0.03 0.03 -0.00 18 6 -0.04 -0.04 -0.04 -0.00 0.04 -0.01 0.02 -0.01 -0.01 19 6 0.06 0.22 0.02 0.07 0.02 -0.11 -0.04 0.01 0.06 20 6 -0.02 0.01 -0.03 0.01 0.03 -0.03 0.01 0.00 0.00 21 6 -0.04 -0.01 -0.03 0.09 0.12 -0.01 0.08 0.20 0.02 22 6 -0.02 0.06 -0.02 0.11 0.11 -0.04 0.07 0.21 0.04 23 6 0.03 0.14 0.01 0.05 0.02 -0.08 -0.02 0.01 0.04 24 6 0.05 0.16 0.01 -0.03 -0.07 -0.10 -0.09 -0.19 0.02 25 6 0.02 0.09 -0.01 -0.05 -0.06 -0.07 -0.08 -0.19 -0.00 26 6 -0.02 0.02 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 27 6 -0.04 0.01 -0.03 0.01 -0.01 0.02 -0.00 0.04 -0.02 28 6 -0.04 0.05 -0.02 0.04 -0.04 0.01 -0.01 0.09 -0.01 29 6 -0.03 0.10 0.02 0.05 -0.07 -0.03 -0.03 0.10 0.02 30 6 -0.01 0.11 0.05 0.02 -0.08 -0.07 -0.03 0.05 0.04 31 6 -0.01 0.07 0.04 -0.01 -0.05 -0.06 -0.02 0.00 0.02 32 1 0.10 -0.30 0.10 -0.16 -0.06 0.38 0.03 -0.04 -0.07 33 1 0.17 -0.07 0.08 0.20 -0.11 -0.06 -0.06 0.01 0.05 34 1 -0.03 -0.06 -0.05 -0.06 0.03 0.02 0.04 -0.05 -0.05 35 1 -0.03 0.04 -0.00 -0.04 -0.01 -0.03 0.01 -0.07 -0.04 36 1 -0.06 -0.15 -0.08 0.03 0.12 0.04 0.03 0.06 0.01 37 1 -0.08 -0.07 -0.05 0.14 0.19 0.02 0.15 0.37 0.02 38 1 -0.03 0.05 -0.02 0.17 0.18 -0.02 0.13 0.37 0.06 39 1 0.08 0.22 0.03 -0.07 -0.14 -0.13 -0.16 -0.35 0.01 40 1 0.04 0.11 -0.00 -0.11 -0.12 -0.09 -0.14 -0.35 -0.02 41 1 -0.06 -0.03 -0.06 0.01 0.01 0.06 0.01 0.04 -0.05 42 1 -0.03 0.14 0.03 0.07 -0.10 -0.04 -0.03 0.13 0.03 43 1 0.01 0.15 0.08 0.02 -0.10 -0.11 -0.04 0.05 0.06 44 1 0.07 0.00 0.03 -0.04 0.06 -0.12 -0.00 -0.07 0.04 45 1 0.01 -0.07 0.01 -0.18 0.06 -0.04 0.04 -0.08 0.00 46 1 -0.10 0.00 -0.09 -0.01 0.01 0.01 0.05 -0.05 -0.01 47 1 -0.10 0.05 -0.07 -0.01 -0.02 0.00 0.05 -0.06 -0.04 48 1 -0.08 0.06 -0.06 -0.02 -0.02 -0.01 0.06 -0.06 -0.03 4 5 6 A A A Frequencies -- 33.5315 35.9002 48.0972 Red. masses -- 7.2695 9.4748 6.9208 Frc consts -- 0.0048 0.0072 0.0094 IR Inten -- 1.9463 0.5838 0.4659 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.01 0.04 0.00 0.08 0.07 0.06 0.22 0.02 2 9 0.06 0.04 -0.01 -0.14 -0.21 -0.09 0.03 -0.02 0.04 3 9 0.13 -0.05 0.15 0.18 0.34 0.13 -0.02 -0.01 -0.06 4 8 -0.07 -0.09 0.06 -0.05 -0.04 -0.02 0.02 -0.09 -0.05 5 7 -0.01 -0.01 -0.02 -0.00 -0.05 -0.07 -0.02 -0.08 0.04 6 7 0.08 -0.03 -0.13 -0.01 -0.06 -0.06 0.04 -0.15 -0.05 7 7 -0.11 0.08 -0.09 0.08 -0.17 -0.16 -0.14 0.10 0.18 8 7 -0.09 -0.03 0.01 -0.02 0.00 0.03 -0.03 -0.11 -0.05 9 7 0.16 0.14 -0.14 0.00 -0.05 -0.02 0.04 0.08 -0.03 10 6 0.02 0.02 -0.17 0.03 -0.13 -0.11 -0.04 -0.04 0.04 11 6 -0.13 0.06 0.01 0.05 -0.12 -0.13 -0.13 0.07 0.17 12 6 0.00 -0.04 0.05 -0.03 -0.01 -0.05 0.00 -0.12 0.01 13 6 -0.03 -0.04 0.05 -0.05 -0.04 -0.02 0.02 -0.08 -0.03 14 6 -0.08 0.02 0.03 -0.04 -0.03 0.02 0.02 -0.10 -0.06 15 6 -0.14 0.04 0.00 -0.05 -0.05 0.05 0.07 -0.12 -0.02 16 6 -0.09 -0.00 0.02 -0.02 0.01 0.04 0.00 -0.04 -0.04 17 6 -0.07 -0.04 0.02 0.01 0.09 0.07 0.03 0.22 0.04 18 6 -0.08 -0.04 0.00 -0.00 0.05 0.05 -0.01 0.03 -0.01 19 6 0.10 0.09 -0.11 0.00 -0.03 -0.01 0.02 0.05 -0.02 20 6 -0.05 -0.04 -0.02 -0.00 0.03 0.04 -0.03 -0.01 -0.01 21 6 0.02 0.02 -0.01 -0.04 -0.08 0.02 -0.06 -0.10 -0.02 22 6 0.07 0.05 -0.03 -0.04 -0.10 0.01 -0.05 -0.09 -0.03 23 6 0.04 0.03 -0.08 0.00 -0.01 0.01 -0.00 0.01 -0.02 24 6 -0.04 -0.04 -0.10 0.04 0.11 0.02 0.02 0.09 -0.01 25 6 -0.09 -0.08 -0.07 0.04 0.13 0.03 0.01 0.08 -0.01 26 6 0.02 -0.03 0.05 -0.04 -0.04 -0.02 0.02 -0.04 -0.02 27 6 0.04 -0.05 0.09 0.04 0.10 0.04 0.00 -0.04 -0.04 28 6 0.11 -0.03 0.11 0.09 0.18 0.07 -0.01 -0.01 -0.03 29 6 0.17 0.02 0.08 0.05 0.11 0.04 -0.00 0.03 0.00 30 6 0.15 0.04 0.04 -0.03 -0.03 -0.02 0.01 0.02 0.02 31 6 0.07 0.02 0.03 -0.07 -0.10 -0.04 0.02 -0.01 0.01 32 1 0.07 0.01 -0.26 0.04 -0.15 -0.12 -0.01 -0.06 -0.00 33 1 -0.22 0.09 0.10 0.07 -0.14 -0.16 -0.19 0.15 0.27 34 1 -0.11 -0.09 0.05 -0.04 -0.02 -0.00 0.02 -0.11 -0.07 35 1 -0.05 0.07 0.04 -0.05 -0.04 0.02 0.02 -0.12 -0.10 36 1 -0.07 -0.05 0.02 0.02 0.14 0.09 0.05 0.37 0.08 37 1 0.05 0.05 0.02 -0.07 -0.16 0.03 -0.10 -0.18 -0.02 38 1 0.13 0.11 -0.02 -0.07 -0.19 0.00 -0.08 -0.15 -0.03 39 1 -0.07 -0.07 -0.13 0.07 0.18 0.02 0.06 0.16 -0.01 40 1 -0.15 -0.13 -0.08 0.07 0.21 0.04 0.04 0.14 0.00 41 1 0.00 -0.08 0.12 0.07 0.16 0.06 0.00 -0.06 -0.07 42 1 0.22 0.04 0.10 0.09 0.17 0.06 -0.01 0.05 0.01 43 1 0.18 0.08 0.02 -0.06 -0.09 -0.04 0.01 0.05 0.05 44 1 -0.02 -0.05 0.09 -0.01 -0.00 -0.08 -0.01 -0.13 0.05 45 1 0.06 -0.04 0.06 -0.04 0.03 -0.04 0.02 -0.17 0.00 46 1 -0.17 0.00 -0.02 -0.06 -0.05 0.06 0.06 -0.12 0.04 47 1 -0.17 0.08 -0.00 -0.06 -0.04 0.06 0.06 -0.11 -0.05 48 1 -0.14 0.07 0.01 -0.05 -0.08 0.04 0.13 -0.15 -0.03 7 8 9 A A A Frequencies -- 60.2937 67.4188 77.2241 Red. masses -- 7.8186 5.8002 6.0668 Frc consts -- 0.0167 0.0155 0.0213 IR Inten -- 2.4894 0.2256 0.3810 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.13 0.02 -0.01 -0.03 -0.00 0.07 0.03 0.10 2 9 0.02 0.02 0.06 0.08 0.11 0.06 -0.01 0.07 -0.11 3 9 -0.04 0.01 -0.02 -0.02 -0.06 -0.01 0.04 -0.03 0.02 4 8 0.04 0.03 0.03 -0.02 -0.06 -0.01 -0.08 -0.02 -0.06 5 7 0.01 0.03 -0.02 -0.07 -0.05 -0.02 -0.04 -0.00 -0.04 6 7 -0.07 0.20 0.12 -0.12 0.09 0.08 -0.06 -0.03 -0.02 7 7 0.06 -0.08 -0.17 -0.06 -0.09 -0.11 -0.03 0.02 0.05 8 7 -0.03 -0.13 -0.03 -0.00 -0.01 -0.01 0.03 -0.05 -0.05 9 7 0.12 0.29 0.07 -0.05 -0.15 -0.04 -0.08 0.04 0.25 10 6 -0.03 0.13 0.02 -0.11 0.06 0.02 -0.06 -0.01 0.03 11 6 0.08 -0.14 -0.19 -0.03 -0.16 -0.13 -0.02 0.03 0.01 12 6 0.02 0.01 0.02 -0.04 -0.09 0.00 -0.05 0.02 -0.07 13 6 0.03 0.01 0.02 -0.02 -0.07 -0.02 -0.07 0.01 -0.05 14 6 0.04 -0.01 0.00 -0.02 -0.09 -0.03 -0.09 0.05 0.01 15 6 0.07 -0.01 0.00 0.02 -0.10 -0.02 -0.25 0.10 -0.05 16 6 0.02 -0.02 -0.00 -0.02 -0.06 -0.02 0.01 -0.00 0.01 17 6 -0.02 0.02 -0.01 0.02 0.06 0.02 0.11 -0.03 0.03 18 6 -0.05 -0.12 -0.03 0.02 0.05 0.01 0.09 -0.07 -0.04 19 6 0.04 0.11 0.03 -0.01 -0.05 -0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.18 -0.03 0.04 0.09 0.02 0.09 -0.07 -0.04 21 6 -0.09 -0.18 -0.03 0.04 0.08 0.02 0.05 -0.06 -0.05 22 6 -0.06 -0.12 -0.02 0.03 0.05 0.01 0.02 -0.04 -0.00 23 6 -0.03 -0.06 -0.00 0.03 0.04 0.00 0.04 -0.05 0.05 24 6 -0.05 -0.12 -0.01 0.04 0.09 0.01 0.09 -0.07 0.06 25 6 -0.07 -0.18 -0.02 0.05 0.12 0.02 0.11 -0.08 0.01 26 6 0.01 0.01 0.02 -0.01 -0.04 -0.00 -0.05 -0.00 -0.06 27 6 -0.00 0.00 -0.00 -0.04 -0.09 -0.02 -0.04 -0.03 -0.03 28 6 -0.02 0.02 0.00 0.01 -0.00 0.01 0.03 -0.00 -0.02 29 6 -0.02 0.04 0.03 0.10 0.16 0.07 0.09 0.06 -0.03 30 6 -0.01 0.04 0.05 0.12 0.19 0.09 0.07 0.09 -0.06 31 6 0.01 0.02 0.04 0.06 0.08 0.04 0.00 0.05 -0.07 32 1 -0.08 0.24 0.09 -0.15 0.16 0.07 -0.07 -0.03 0.06 33 1 0.15 -0.30 -0.33 0.01 -0.27 -0.23 -0.01 0.05 0.01 34 1 0.02 -0.04 -0.01 -0.03 -0.07 -0.02 -0.08 -0.04 -0.07 35 1 0.03 -0.02 -0.01 -0.02 -0.10 -0.06 -0.08 0.11 0.12 36 1 -0.02 0.07 0.00 0.04 0.10 0.04 0.15 -0.03 0.06 37 1 -0.10 -0.20 -0.04 0.04 0.07 0.02 0.04 -0.05 -0.08 38 1 -0.06 -0.09 -0.02 0.02 0.02 0.01 -0.02 -0.03 -0.01 39 1 -0.03 -0.09 0.00 0.04 0.10 0.00 0.10 -0.06 0.10 40 1 -0.08 -0.20 -0.02 0.06 0.14 0.02 0.16 -0.09 0.02 41 1 -0.00 -0.01 -0.02 -0.09 -0.18 -0.06 -0.08 -0.07 -0.02 42 1 -0.04 0.05 0.03 0.14 0.24 0.10 0.14 0.10 -0.01 43 1 -0.01 0.05 0.07 0.18 0.30 0.13 0.12 0.13 -0.07 44 1 -0.01 -0.01 0.04 -0.08 -0.11 0.04 -0.03 0.03 -0.09 45 1 0.06 0.01 0.02 0.01 -0.10 0.00 -0.08 0.03 -0.07 46 1 0.08 -0.00 0.02 0.02 -0.09 0.02 -0.26 0.05 -0.19 47 1 0.08 -0.02 -0.01 0.02 -0.10 -0.04 -0.26 0.14 0.02 48 1 0.09 -0.01 0.00 0.06 -0.11 -0.02 -0.36 0.16 -0.03 10 11 12 A A A Frequencies -- 89.2007 106.7266 140.9256 Red. masses -- 5.3979 5.7725 5.8713 Frc consts -- 0.0253 0.0387 0.0687 IR Inten -- 0.0257 0.1257 3.6938 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.02 -0.05 0.01 0.06 0.00 -0.05 2 9 0.01 -0.10 0.03 -0.01 0.00 -0.09 0.04 0.08 -0.01 3 9 0.01 0.08 -0.06 -0.01 -0.01 -0.09 0.03 0.03 -0.01 4 8 -0.00 -0.18 -0.08 0.01 0.03 -0.05 0.01 0.00 -0.04 5 7 0.14 -0.07 -0.05 0.00 0.02 -0.09 -0.06 0.00 0.05 6 7 0.08 0.11 0.07 -0.04 -0.05 -0.07 -0.04 -0.00 0.03 7 7 -0.01 0.16 0.09 0.02 0.05 0.09 -0.04 -0.06 -0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 0.05 -0.08 -0.00 9 7 0.01 -0.02 -0.04 0.17 0.06 -0.08 0.24 -0.07 -0.22 10 6 -0.01 0.24 0.15 -0.02 -0.03 0.04 -0.03 -0.03 -0.03 11 6 0.08 -0.03 -0.03 0.04 0.08 0.00 -0.06 -0.03 0.01 12 6 0.15 -0.09 -0.02 -0.02 0.05 -0.14 -0.03 -0.03 0.03 13 6 0.05 -0.09 -0.03 -0.01 -0.00 -0.06 0.01 0.01 -0.01 14 6 -0.03 0.03 0.02 0.02 -0.02 0.04 0.01 0.01 -0.02 15 6 -0.21 0.05 -0.00 0.06 -0.11 0.16 -0.13 0.13 -0.18 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 0.06 -0.08 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.02 0.05 -0.01 18 6 -0.02 0.01 0.02 -0.02 0.04 0.09 0.02 -0.01 0.02 19 6 -0.00 -0.00 -0.02 0.04 -0.02 0.00 0.02 -0.02 0.06 20 6 -0.02 0.02 0.01 -0.05 -0.01 0.10 -0.03 0.00 0.09 21 6 -0.01 0.02 0.02 -0.04 -0.05 0.10 -0.06 0.01 0.10 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.08 -0.08 0.01 0.13 23 6 -0.01 0.02 -0.00 -0.04 -0.08 0.05 -0.07 0.00 0.16 24 6 -0.02 0.02 -0.00 -0.08 -0.08 0.05 -0.05 -0.01 0.17 25 6 -0.02 0.02 0.01 -0.08 -0.05 0.07 -0.02 -0.01 0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.05 -0.09 0.02 0.04 -0.01 27 6 0.02 -0.03 -0.05 -0.04 -0.07 -0.10 0.02 0.05 -0.01 28 6 0.00 0.02 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.03 0.01 -0.01 0.08 0.15 -0.02 -0.03 -0.06 -0.05 30 6 -0.03 -0.04 0.01 0.08 0.15 -0.03 -0.02 -0.04 -0.05 31 6 0.00 -0.07 0.00 0.01 0.03 -0.07 0.02 0.03 -0.02 32 1 -0.08 0.39 0.25 -0.04 -0.07 0.08 -0.01 -0.04 -0.05 33 1 0.11 -0.14 -0.11 0.07 0.13 0.00 -0.07 -0.04 0.01 34 1 -0.01 -0.15 -0.06 0.07 0.12 -0.00 0.03 -0.01 -0.04 35 1 0.02 0.11 0.07 -0.00 -0.07 -0.00 0.02 0.07 0.11 36 1 -0.03 -0.04 -0.00 -0.08 -0.10 0.00 0.01 0.11 -0.00 37 1 -0.01 0.02 0.02 -0.03 -0.04 0.12 -0.07 0.02 0.07 38 1 0.00 0.01 0.01 -0.01 -0.08 0.08 -0.12 0.03 0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.10 0.03 -0.04 -0.02 0.19 40 1 -0.03 0.03 0.00 -0.10 -0.04 0.07 0.01 -0.03 0.14 41 1 0.04 -0.03 -0.08 -0.07 -0.12 -0.13 0.04 0.07 0.00 42 1 -0.04 0.04 -0.00 0.14 0.25 0.01 -0.05 -0.12 -0.07 43 1 -0.05 -0.05 0.04 0.13 0.23 0.01 -0.04 -0.08 -0.07 44 1 0.13 -0.09 0.04 0.02 0.06 -0.22 -0.05 -0.05 0.06 45 1 0.21 -0.10 -0.01 -0.10 0.11 -0.13 -0.01 -0.07 0.02 46 1 -0.27 -0.06 -0.06 0.06 -0.08 0.24 -0.10 0.10 -0.40 47 1 -0.27 0.14 0.03 0.06 -0.11 0.20 -0.10 0.11 -0.13 48 1 -0.23 0.06 0.00 0.07 -0.21 0.13 -0.29 0.28 -0.13 13 14 15 A A A Frequencies -- 152.6271 159.8081 172.7086 Red. masses -- 8.3060 7.8661 7.3061 Frc consts -- 0.1140 0.1184 0.1284 IR Inten -- 6.5724 1.2971 1.8548 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.06 0.01 -0.02 0.06 0.08 0.01 -0.04 -0.02 2 9 0.16 0.30 0.05 0.07 0.24 -0.03 -0.20 0.08 -0.16 3 9 0.11 0.17 0.04 0.08 0.12 0.05 0.00 -0.13 0.22 4 8 -0.02 -0.06 -0.08 -0.03 0.01 -0.04 -0.07 -0.04 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.14 -0.10 -0.01 6 7 -0.03 -0.02 0.03 0.02 -0.00 -0.03 0.15 0.02 0.02 7 7 -0.07 -0.05 -0.02 0.03 0.05 0.04 0.01 0.08 0.02 8 7 0.03 0.18 0.05 -0.09 -0.18 -0.02 0.01 -0.01 -0.04 9 7 0.00 0.16 0.11 -0.04 -0.21 -0.06 0.07 0.04 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.07 0.12 0.04 11 6 -0.07 -0.08 -0.00 0.06 0.02 -0.03 0.06 -0.06 -0.01 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.10 -0.05 0.08 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.03 -0.07 0.02 -0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.03 -0.05 -0.04 15 6 -0.01 -0.10 0.09 0.10 -0.11 0.13 0.16 -0.05 -0.04 16 6 -0.01 0.07 0.02 -0.04 -0.02 0.04 -0.01 -0.06 -0.04 17 6 0.04 0.06 0.04 -0.08 -0.16 -0.01 0.05 0.07 0.01 18 6 0.05 0.16 0.05 -0.09 -0.23 -0.03 0.05 0.06 -0.01 19 6 -0.01 -0.05 -0.02 0.04 0.06 0.04 -0.02 -0.03 0.02 20 6 0.05 0.09 0.01 -0.06 -0.15 -0.01 0.03 0.05 -0.00 21 6 0.03 -0.01 0.00 -0.02 -0.03 0.00 -0.00 0.02 -0.01 22 6 -0.01 -0.12 -0.04 0.05 0.15 0.05 -0.05 -0.03 0.01 23 6 -0.03 -0.15 -0.06 0.08 0.19 0.07 -0.05 -0.06 0.03 24 6 -0.04 -0.11 -0.06 0.07 0.13 0.07 -0.02 -0.04 0.03 25 6 0.00 0.01 -0.02 -0.00 -0.05 0.03 0.02 0.01 0.02 26 6 -0.00 0.01 -0.03 -0.06 0.00 -0.04 -0.15 0.09 0.02 27 6 0.01 0.02 -0.03 -0.05 -0.01 -0.03 -0.13 0.06 0.09 28 6 0.01 -0.00 -0.03 -0.01 -0.00 -0.03 -0.04 -0.01 0.09 29 6 -0.09 -0.19 -0.11 -0.04 -0.09 -0.09 0.03 0.01 0.01 30 6 -0.07 -0.14 -0.10 -0.04 -0.06 -0.10 -0.01 0.05 -0.06 31 6 0.02 0.04 -0.03 -0.02 0.05 -0.06 -0.13 0.08 -0.05 32 1 -0.05 0.03 -0.01 -0.01 0.05 0.07 0.05 0.22 0.06 33 1 -0.08 -0.12 -0.01 0.08 0.02 -0.04 0.04 -0.13 -0.03 34 1 0.02 -0.01 -0.04 -0.03 -0.03 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.03 -0.06 -0.04 -0.08 -0.05 -0.07 -0.12 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 -0.01 0.08 0.12 0.03 37 1 0.06 0.02 0.03 -0.05 -0.07 -0.02 -0.00 0.04 -0.02 38 1 -0.00 -0.17 -0.04 0.06 0.21 0.05 -0.08 -0.05 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.09 -0.02 -0.06 0.05 40 1 -0.00 0.06 -0.02 -0.01 -0.11 0.02 0.05 0.02 0.02 41 1 0.03 0.07 -0.00 -0.05 0.01 -0.02 -0.17 0.06 0.15 42 1 -0.14 -0.28 -0.14 -0.05 -0.13 -0.10 0.09 -0.02 0.01 43 1 -0.09 -0.19 -0.12 -0.04 -0.07 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.11 0.04 0.05 -0.04 0.09 0.01 0.22 45 1 0.05 -0.16 0.02 0.03 0.04 -0.04 0.21 -0.10 0.08 46 1 -0.07 -0.13 0.22 0.09 -0.08 0.29 0.22 0.05 0.02 47 1 -0.07 -0.02 0.07 0.09 -0.10 0.08 0.21 -0.15 -0.10 48 1 0.10 -0.18 0.07 0.22 -0.21 0.10 0.20 -0.05 -0.04 16 17 18 A A A Frequencies -- 188.0588 202.3643 221.1141 Red. masses -- 5.0006 3.6038 1.3032 Frc consts -- 0.1042 0.0870 0.0375 IR Inten -- 1.0601 5.4058 0.2606 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.03 -0.04 -0.01 -0.03 -0.02 -0.02 -0.00 2 9 -0.05 -0.05 -0.15 -0.01 0.03 -0.06 -0.00 0.00 -0.01 3 9 -0.03 -0.07 -0.10 0.00 0.01 -0.03 -0.01 -0.01 -0.01 4 8 0.04 -0.02 -0.10 0.01 0.01 -0.01 -0.00 0.01 0.01 5 7 -0.04 -0.02 0.19 0.01 -0.01 0.01 0.00 0.02 -0.02 6 7 0.04 0.03 0.12 0.02 0.01 0.01 -0.01 0.00 -0.02 7 7 -0.08 -0.08 -0.08 0.00 0.00 -0.00 0.02 0.01 0.01 8 7 0.00 0.06 0.04 -0.04 -0.07 0.08 -0.03 -0.04 -0.01 9 7 -0.02 -0.04 0.01 -0.07 -0.02 0.15 0.01 -0.00 0.03 10 6 0.02 -0.00 -0.05 0.01 0.01 -0.00 0.00 -0.00 0.00 11 6 -0.11 -0.09 0.07 0.00 -0.01 0.00 0.02 0.02 -0.01 12 6 0.03 -0.10 0.15 0.01 -0.01 0.01 -0.01 0.02 -0.02 13 6 0.04 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 14 6 0.03 0.05 0.03 0.02 -0.03 0.01 -0.00 -0.01 -0.02 15 6 -0.03 -0.01 0.12 0.04 0.06 -0.12 -0.01 0.01 -0.04 16 6 0.01 0.09 0.05 0.00 -0.09 0.01 -0.02 -0.05 -0.02 17 6 -0.04 -0.09 -0.01 -0.08 0.08 0.05 -0.00 0.04 0.02 18 6 -0.03 -0.04 0.01 -0.08 0.01 0.10 -0.01 0.01 0.02 19 6 0.02 0.02 0.00 0.10 -0.02 -0.04 0.02 -0.02 0.01 20 6 -0.02 -0.04 0.00 -0.07 -0.01 0.11 -0.00 0.01 0.02 21 6 -0.00 -0.02 0.01 0.04 -0.05 0.12 0.02 -0.00 0.03 22 6 0.03 0.02 0.01 0.14 -0.05 0.03 0.02 -0.02 0.01 23 6 0.03 0.04 0.00 0.12 -0.01 -0.06 0.02 -0.02 0.00 24 6 0.01 0.02 -0.00 0.00 0.02 -0.08 0.00 -0.01 0.00 25 6 -0.01 -0.02 -0.00 -0.09 0.02 0.02 -0.00 0.01 0.02 26 6 0.04 0.10 -0.01 -0.00 0.02 -0.02 0.01 0.02 0.01 27 6 0.06 0.13 -0.02 0.00 0.03 -0.02 0.02 0.03 0.01 28 6 0.03 0.05 -0.05 0.00 0.01 -0.03 0.00 0.01 -0.00 29 6 0.04 0.04 -0.07 0.01 0.01 -0.04 -0.00 -0.00 -0.00 30 6 0.04 0.04 -0.07 0.01 0.01 -0.04 0.00 0.00 -0.00 31 6 0.02 0.04 -0.06 0.00 0.02 -0.03 0.01 0.01 0.00 32 1 0.07 0.03 -0.14 0.01 0.02 -0.00 -0.00 -0.01 0.02 33 1 -0.18 -0.15 0.10 -0.00 -0.02 0.00 0.03 0.03 -0.02 34 1 0.09 -0.02 -0.09 0.04 0.03 -0.00 -0.02 -0.01 0.00 35 1 0.04 0.07 -0.00 0.00 -0.03 0.06 0.00 -0.00 -0.02 36 1 -0.06 -0.16 -0.04 -0.11 0.16 0.06 0.00 0.09 0.04 37 1 -0.01 -0.03 0.01 0.05 -0.11 0.22 0.02 -0.01 0.05 38 1 0.04 0.04 0.01 0.22 -0.08 0.04 0.03 -0.03 0.01 39 1 0.02 0.04 -0.01 -0.03 0.05 -0.18 -0.01 -0.00 -0.02 40 1 -0.03 -0.03 -0.00 -0.18 0.05 0.01 -0.01 0.01 0.02 41 1 0.07 0.15 -0.02 0.00 0.03 -0.02 0.02 0.03 0.01 42 1 0.02 0.00 -0.08 0.01 -0.00 -0.04 -0.01 -0.02 -0.01 43 1 0.02 0.00 -0.08 0.01 0.01 -0.04 -0.01 -0.01 -0.00 44 1 -0.04 -0.13 0.28 0.01 -0.00 0.03 0.00 0.02 -0.04 45 1 0.11 -0.26 0.11 0.02 -0.02 0.01 -0.02 0.05 -0.01 46 1 -0.18 -0.17 0.33 0.23 0.25 -0.43 -0.30 -0.30 0.31 47 1 -0.18 0.17 0.01 0.23 -0.17 0.05 -0.30 0.31 -0.43 48 1 0.22 -0.09 0.10 -0.32 0.19 -0.08 0.54 0.03 -0.04 19 20 21 A A A Frequencies -- 226.3916 253.9815 274.2955 Red. masses -- 6.0176 6.0981 7.3992 Frc consts -- 0.1817 0.2318 0.3280 IR Inten -- 1.5273 0.0981 0.8885 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 -0.06 0.18 -0.00 0.04 -0.04 -0.10 0.11 -0.11 2 9 0.06 -0.04 -0.04 0.02 -0.01 0.07 0.01 -0.05 0.04 3 9 -0.03 0.02 -0.18 -0.07 -0.14 -0.01 0.03 0.05 0.02 4 8 -0.09 -0.03 0.07 -0.08 -0.10 -0.04 -0.12 -0.09 0.01 5 7 0.02 0.01 0.02 -0.00 -0.08 -0.19 -0.01 -0.01 0.05 6 7 0.04 0.02 0.02 -0.09 -0.09 -0.11 0.02 0.01 0.03 7 7 0.02 0.01 -0.01 -0.03 0.02 0.06 -0.02 -0.02 -0.02 8 7 -0.13 -0.06 -0.07 0.01 0.08 0.01 -0.06 0.21 -0.04 9 7 0.07 0.04 -0.04 0.03 -0.05 0.03 0.15 -0.12 0.12 10 6 0.03 0.02 -0.01 -0.10 -0.02 0.05 0.01 0.00 -0.01 11 6 0.01 0.00 0.01 0.03 -0.03 -0.11 -0.03 -0.02 0.03 12 6 0.00 0.02 0.03 -0.03 -0.02 -0.08 -0.00 -0.00 0.02 13 6 -0.04 0.02 0.02 -0.03 -0.02 -0.03 -0.04 0.02 -0.02 14 6 -0.09 -0.00 -0.03 -0.03 0.00 -0.04 -0.06 0.10 -0.08 15 6 0.16 0.03 -0.07 -0.00 -0.05 0.03 0.14 0.09 -0.07 16 6 -0.17 -0.05 -0.01 0.01 0.07 -0.00 -0.08 0.17 -0.06 17 6 0.05 0.01 0.11 -0.03 -0.02 -0.04 -0.09 -0.01 -0.13 18 6 0.02 0.00 -0.02 -0.01 0.01 -0.00 -0.04 0.06 -0.06 19 6 -0.05 -0.04 0.04 0.05 0.00 0.04 0.15 -0.06 0.16 20 6 0.07 0.04 -0.04 -0.01 -0.03 0.00 0.01 -0.03 -0.04 21 6 0.02 0.05 -0.05 0.01 -0.04 0.01 0.07 -0.07 -0.02 22 6 -0.06 -0.01 -0.01 0.03 -0.00 0.02 0.08 -0.03 0.03 23 6 -0.07 -0.06 0.04 0.05 0.01 0.03 0.13 -0.04 0.13 24 6 0.01 -0.03 0.05 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.08 0.02 0.01 -0.00 -0.04 0.02 0.06 -0.08 0.07 26 6 0.08 0.03 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.10 0.08 -0.03 0.19 0.32 0.14 -0.07 -0.16 -0.04 28 6 0.04 0.04 -0.06 0.06 0.11 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.06 -0.03 -0.04 0.02 0.01 0.01 0.03 30 6 0.03 -0.00 -0.04 -0.01 0.01 0.03 -0.01 -0.01 0.01 31 6 0.07 0.00 -0.03 0.04 0.08 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.16 -0.00 0.15 0.02 0.02 -0.04 33 1 0.00 -0.01 0.02 0.10 -0.01 -0.16 -0.06 -0.04 0.04 34 1 -0.19 -0.08 0.03 -0.07 -0.04 -0.01 -0.19 -0.06 0.02 35 1 -0.10 -0.05 -0.10 -0.05 -0.03 -0.05 -0.06 0.06 -0.16 36 1 0.14 0.04 0.18 -0.05 -0.07 -0.07 -0.13 -0.09 -0.18 37 1 0.02 0.10 -0.09 0.01 -0.06 0.02 0.07 -0.09 0.01 38 1 -0.12 -0.01 -0.02 0.03 0.01 0.02 0.02 0.02 0.02 39 1 0.02 -0.06 0.10 0.01 -0.00 0.01 0.06 -0.05 0.08 40 1 0.14 0.02 0.02 0.00 -0.05 0.02 0.14 -0.13 0.07 41 1 0.13 0.10 -0.04 0.23 0.40 0.18 -0.10 -0.20 -0.05 42 1 -0.02 -0.04 -0.07 -0.13 -0.23 -0.05 0.05 0.09 0.06 43 1 -0.00 -0.03 -0.02 -0.06 -0.09 -0.01 0.01 0.03 0.03 44 1 0.01 0.04 0.05 -0.02 -0.03 -0.11 0.01 0.02 0.04 45 1 0.01 0.00 0.02 0.01 0.07 -0.05 -0.01 -0.04 0.00 46 1 0.36 0.29 -0.17 0.09 0.07 -0.04 0.17 0.17 0.06 47 1 0.36 -0.25 -0.03 0.09 -0.15 0.17 0.17 0.02 -0.22 48 1 -0.01 0.07 -0.06 -0.17 -0.10 0.02 0.29 0.10 -0.07 22 23 24 A A A Frequencies -- 286.3609 292.3948 297.5540 Red. masses -- 5.3066 4.9641 6.9544 Frc consts -- 0.2564 0.2501 0.3628 IR Inten -- 0.4079 0.4652 5.7535 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.07 0.10 -0.03 -0.09 -0.07 -0.02 -0.01 -0.07 2 9 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.03 -0.07 3 9 0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.03 0.05 -0.09 4 8 0.01 0.01 -0.02 -0.07 -0.07 -0.01 0.05 0.29 0.29 5 7 0.01 -0.08 -0.05 -0.02 0.15 0.08 0.12 -0.24 -0.04 6 7 -0.01 -0.06 -0.03 0.01 0.10 0.05 0.14 -0.11 -0.02 7 7 -0.06 -0.00 0.02 0.10 0.00 -0.03 -0.12 0.04 0.02 8 7 0.07 0.17 0.07 -0.00 -0.00 -0.05 -0.01 0.01 -0.03 9 7 -0.10 -0.08 -0.07 -0.01 -0.09 -0.01 0.03 -0.04 0.02 10 6 -0.05 -0.00 0.02 0.08 -0.00 -0.03 -0.01 0.08 0.02 11 6 -0.02 -0.06 -0.03 0.04 0.11 0.05 -0.03 -0.19 -0.02 12 6 -0.00 -0.03 -0.01 0.00 0.04 0.03 -0.04 0.03 0.02 13 6 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.05 0.04 0.05 14 6 0.01 0.02 0.01 -0.05 -0.04 -0.03 -0.02 -0.02 -0.01 15 6 0.12 0.14 -0.13 -0.11 -0.15 0.10 -0.13 -0.08 0.07 16 6 0.02 0.04 0.04 -0.03 -0.05 -0.05 -0.02 -0.01 -0.03 17 6 0.09 0.08 0.10 0.07 0.24 0.04 0.01 0.10 -0.02 18 6 0.07 0.10 0.05 0.04 0.10 -0.00 0.01 0.04 -0.02 19 6 0.01 0.19 -0.01 0.06 0.10 0.05 0.03 0.01 0.05 20 6 -0.03 -0.09 -0.02 -0.01 -0.05 -0.04 0.01 -0.01 -0.03 21 6 -0.10 -0.14 -0.04 -0.04 -0.12 -0.04 0.01 -0.03 -0.03 22 6 -0.04 0.03 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 23 6 0.03 0.19 -0.00 0.06 0.11 0.04 0.03 0.02 0.03 24 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.07 -0.15 -0.05 -0.02 -0.12 -0.02 0.02 -0.04 0.00 26 6 -0.00 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.00 0.02 27 6 -0.02 -0.03 -0.01 0.02 0.03 0.01 0.02 0.00 0.00 28 6 -0.01 -0.02 -0.00 0.01 0.01 0.00 0.00 0.00 -0.01 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.02 31 6 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.02 32 1 -0.07 0.04 0.04 0.11 -0.08 -0.08 -0.03 0.25 0.04 33 1 -0.02 -0.09 -0.04 0.04 0.16 0.07 -0.09 -0.30 -0.02 34 1 0.06 0.08 0.02 -0.10 -0.08 -0.02 -0.07 0.20 0.23 35 1 0.01 0.03 0.02 -0.06 -0.06 -0.04 -0.01 0.00 -0.02 36 1 0.11 0.02 0.10 0.10 0.36 0.09 0.01 0.14 -0.01 37 1 -0.16 -0.22 -0.08 -0.08 -0.19 -0.06 -0.01 -0.05 -0.04 38 1 -0.04 0.03 -0.01 -0.04 0.01 -0.01 -0.02 0.01 -0.01 39 1 -0.00 -0.00 0.02 0.01 -0.03 0.04 0.02 -0.02 0.03 40 1 -0.12 -0.23 -0.06 -0.02 -0.19 -0.02 0.04 -0.07 0.00 41 1 -0.02 -0.04 -0.02 0.02 0.04 0.01 0.03 0.02 0.02 42 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.03 0.01 -0.01 43 1 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 44 1 0.01 -0.02 -0.01 -0.02 0.02 0.03 0.11 0.20 0.00 45 1 -0.00 -0.02 -0.01 0.01 0.03 0.02 -0.12 0.06 0.02 46 1 0.07 0.09 -0.06 -0.06 -0.10 0.07 -0.15 -0.11 0.05 47 1 0.07 0.14 -0.42 -0.06 -0.16 0.34 -0.15 -0.02 0.21 48 1 0.35 0.31 -0.08 -0.29 -0.32 0.05 -0.23 -0.18 0.04 25 26 27 A A A Frequencies -- 317.7742 341.9497 382.2558 Red. masses -- 7.2583 8.7785 3.9851 Frc consts -- 0.4318 0.6048 0.3431 IR Inten -- 4.4909 4.7246 3.8409 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.07 0.07 -0.02 -0.00 -0.01 -0.05 -0.07 2 9 0.02 -0.06 0.12 0.19 -0.21 0.29 -0.01 -0.06 -0.01 3 9 0.05 -0.09 0.14 0.08 -0.07 0.07 0.02 0.05 -0.02 4 8 0.31 0.24 -0.22 -0.22 0.16 -0.17 -0.02 0.01 -0.05 5 7 -0.01 0.01 -0.03 0.06 -0.07 0.07 -0.02 -0.02 -0.10 6 7 -0.03 -0.01 -0.02 0.11 -0.00 0.06 -0.08 -0.06 -0.07 7 7 0.00 -0.00 0.01 -0.04 0.01 -0.02 -0.02 -0.01 0.04 8 7 -0.11 0.02 -0.05 0.04 -0.07 -0.02 -0.02 -0.13 -0.03 9 7 0.06 -0.04 0.03 -0.03 0.02 -0.00 0.01 0.01 -0.00 10 6 -0.02 -0.02 0.01 0.04 0.06 -0.01 -0.07 -0.04 0.03 11 6 0.01 0.01 -0.02 -0.03 -0.08 0.04 0.01 -0.01 -0.07 12 6 0.03 -0.06 -0.02 -0.06 0.11 0.01 0.04 -0.05 0.10 13 6 0.10 -0.00 -0.07 -0.21 0.16 -0.11 0.00 0.06 0.03 14 6 0.07 -0.03 -0.04 -0.13 0.03 -0.02 -0.00 0.15 0.10 15 6 -0.09 -0.04 -0.04 0.01 -0.02 0.04 0.06 0.15 0.18 16 6 -0.12 0.01 -0.02 0.04 -0.03 -0.01 0.02 0.01 0.03 17 6 -0.03 0.06 0.05 0.03 -0.02 0.00 0.02 0.14 0.03 18 6 -0.04 0.03 -0.02 0.02 -0.03 0.00 -0.02 -0.03 -0.01 19 6 0.03 -0.02 0.07 0.00 0.00 -0.05 -0.02 -0.02 0.01 20 6 0.02 -0.00 -0.06 -0.04 0.01 0.07 0.00 -0.02 -0.02 21 6 0.03 -0.01 -0.06 -0.02 0.00 0.07 0.01 0.01 -0.02 22 6 0.00 -0.00 -0.01 0.01 -0.01 0.03 0.00 0.02 -0.01 23 6 0.03 -0.01 0.05 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 0.01 0.00 0.00 25 6 0.04 -0.03 0.00 -0.06 0.03 0.02 0.02 0.01 -0.01 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 0.02 0.05 0.02 27 6 -0.02 0.03 -0.02 -0.00 0.02 -0.05 -0.03 -0.06 -0.01 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.02 -0.07 -0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.01 -0.06 -0.02 30 6 -0.03 0.01 0.01 -0.03 0.05 -0.09 0.04 0.04 0.01 31 6 -0.03 0.01 0.01 0.01 0.02 -0.09 0.04 0.06 0.02 32 1 -0.03 -0.04 0.02 0.06 0.14 -0.05 -0.10 -0.05 0.09 33 1 0.03 0.02 -0.03 -0.09 -0.15 0.06 0.06 0.01 -0.10 34 1 0.49 0.20 -0.23 -0.10 0.20 -0.13 0.02 -0.03 -0.06 35 1 0.15 0.06 -0.11 -0.26 -0.12 0.06 0.00 0.16 0.13 36 1 0.02 0.09 0.08 0.03 0.00 0.01 0.03 0.27 0.06 37 1 0.02 -0.02 -0.06 -0.01 -0.01 0.10 0.01 0.01 -0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 0.04 -0.01 39 1 0.03 -0.02 0.06 -0.04 0.03 -0.06 0.02 0.01 0.01 40 1 0.09 -0.06 0.01 -0.11 0.06 0.02 0.05 0.03 -0.00 41 1 -0.01 0.05 -0.03 -0.01 0.02 -0.04 -0.04 -0.09 -0.01 42 1 -0.03 0.03 -0.00 0.03 0.02 -0.07 -0.01 -0.08 -0.02 43 1 -0.02 0.02 -0.01 -0.00 0.06 -0.14 0.05 0.05 0.00 44 1 -0.03 -0.11 0.07 0.05 0.29 0.09 -0.12 -0.12 0.38 45 1 0.12 -0.13 -0.03 -0.13 0.00 -0.03 0.35 -0.18 0.11 46 1 -0.07 -0.07 -0.18 -0.00 0.02 0.20 0.09 0.22 0.27 47 1 -0.07 -0.02 0.11 -0.00 -0.03 -0.03 0.09 0.11 0.19 48 1 -0.26 -0.04 -0.04 0.14 -0.09 0.02 0.09 0.07 0.16 28 29 30 A A A Frequencies -- 392.4172 399.4291 406.8277 Red. masses -- 4.2703 3.0191 5.8146 Frc consts -- 0.3874 0.2838 0.5670 IR Inten -- 4.4381 3.9281 5.5041 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.01 0.01 0.01 0.00 -0.01 2 9 0.04 0.10 0.03 0.03 0.05 0.02 0.10 -0.05 0.01 3 9 -0.04 -0.09 0.01 -0.04 -0.01 -0.09 0.03 -0.11 0.20 4 8 0.02 -0.07 -0.04 -0.03 0.09 -0.01 -0.01 -0.06 0.26 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.03 -0.04 6 7 0.02 -0.02 0.04 -0.04 0.00 -0.04 -0.05 -0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.01 0.02 0.03 -0.01 -0.00 0.02 0.03 9 7 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.01 11 6 -0.05 -0.05 0.02 0.04 0.05 -0.03 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 0.02 -0.07 0.14 0.04 -0.08 0.07 13 6 0.05 -0.01 -0.00 -0.06 0.03 0.00 0.05 -0.04 0.04 14 6 0.03 0.10 0.08 -0.04 -0.02 -0.02 0.03 -0.01 0.01 15 6 0.06 0.12 0.10 -0.01 -0.03 -0.03 -0.01 -0.00 -0.01 16 6 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.01 17 6 0.00 0.11 0.03 0.00 -0.04 -0.02 -0.01 -0.00 0.01 18 6 -0.02 -0.02 0.00 0.01 0.01 -0.01 -0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.02 -0.01 -0.01 21 6 0.01 0.01 -0.03 -0.01 -0.00 0.02 0.01 0.02 -0.01 22 6 0.00 0.02 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 23 6 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 24 6 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.01 0.00 25 6 0.03 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.03 -0.01 26 6 -0.03 -0.08 -0.02 -0.03 -0.02 -0.01 0.02 -0.00 -0.02 27 6 0.02 0.05 0.00 0.01 -0.03 0.04 -0.09 0.10 -0.16 28 6 0.05 0.13 0.04 0.08 0.05 0.06 -0.10 0.14 -0.14 29 6 0.07 0.17 0.05 0.11 0.10 0.09 -0.06 0.17 -0.21 30 6 -0.09 -0.15 -0.04 -0.05 -0.14 -0.05 -0.07 0.02 -0.10 31 6 -0.09 -0.16 -0.05 -0.07 -0.11 -0.05 0.03 -0.02 -0.08 32 1 0.00 0.05 -0.04 -0.02 -0.07 0.05 -0.03 -0.07 0.03 33 1 -0.10 -0.09 0.04 0.09 0.09 -0.05 0.06 0.07 -0.04 34 1 0.04 -0.05 -0.03 0.02 0.09 0.00 -0.24 -0.12 0.20 35 1 0.06 0.14 0.10 -0.06 -0.05 -0.02 0.04 0.01 0.00 36 1 0.00 0.20 0.05 0.00 -0.07 -0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 -0.00 -0.01 0.02 0.02 0.04 -0.03 38 1 -0.00 0.05 -0.01 0.00 -0.03 0.01 -0.03 -0.03 -0.01 39 1 0.03 0.00 0.02 -0.01 -0.00 -0.01 0.03 0.03 0.02 40 1 0.06 0.02 -0.01 -0.03 -0.01 0.00 0.01 -0.05 -0.02 41 1 0.03 0.04 -0.02 -0.03 -0.07 0.07 -0.01 0.08 -0.32 42 1 0.11 0.28 0.09 0.20 0.18 0.12 -0.12 0.24 -0.20 43 1 -0.13 -0.19 -0.04 -0.06 -0.19 -0.11 -0.15 -0.01 0.01 44 1 0.13 0.09 -0.41 -0.16 -0.12 0.54 -0.10 -0.15 0.29 45 1 -0.33 0.19 -0.12 0.45 -0.28 0.13 0.30 -0.19 0.08 46 1 0.08 0.16 0.14 -0.02 -0.03 -0.01 -0.02 -0.02 -0.03 47 1 0.08 0.09 0.08 -0.02 -0.03 -0.05 -0.02 0.02 -0.01 48 1 0.09 0.11 0.10 0.01 -0.02 -0.03 -0.01 0.02 -0.00 31 32 33 A A A Frequencies -- 408.4333 437.0973 465.6248 Red. masses -- 2.9793 5.4225 12.3139 Frc consts -- 0.2928 0.6104 1.5730 IR Inten -- 0.0866 1.9220 1.5820 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.00 0.02 -0.07 0.01 -0.02 0.01 2 9 0.00 -0.00 0.00 0.02 -0.01 0.02 -0.34 0.10 0.25 3 9 0.00 -0.00 0.01 -0.00 0.01 -0.04 0.39 -0.15 -0.20 4 8 -0.00 -0.00 0.01 -0.06 0.02 -0.04 -0.02 -0.02 0.15 5 7 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 0.01 0.02 0.01 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 0.01 0.06 0.24 -0.01 0.01 0.01 9 7 -0.00 0.00 -0.00 0.03 0.06 -0.05 0.00 0.02 -0.00 10 6 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 0.00 12 6 0.00 -0.01 0.01 -0.02 0.01 0.03 0.02 -0.03 -0.02 13 6 0.00 -0.00 0.00 -0.08 -0.00 0.00 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.12 0.07 0.02 0.02 -0.03 15 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.07 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.06 -0.06 0.10 0.00 0.03 -0.00 17 6 -0.00 -0.01 -0.00 -0.14 0.08 0.09 0.01 0.02 0.02 18 6 -0.00 -0.00 -0.00 -0.11 -0.02 0.15 -0.00 -0.01 0.00 19 6 -0.01 -0.00 -0.00 -0.16 -0.09 0.06 -0.02 -0.04 -0.01 20 6 0.00 0.00 -0.00 0.04 -0.16 -0.11 -0.02 -0.05 0.00 21 6 -0.09 -0.19 -0.03 0.07 0.01 -0.14 -0.00 -0.01 0.01 22 6 0.09 0.19 0.02 0.01 0.09 -0.05 0.01 0.03 0.01 23 6 -0.00 0.00 -0.00 -0.05 -0.04 -0.00 -0.01 -0.01 -0.00 24 6 -0.09 -0.19 -0.02 0.12 0.03 0.02 0.01 0.03 0.00 25 6 0.10 0.19 0.02 0.15 -0.04 -0.09 -0.00 -0.01 0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.07 0.07 -0.08 27 6 -0.00 0.00 -0.01 0.01 0.02 0.03 -0.05 0.10 -0.20 28 6 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.25 -0.04 -0.26 29 6 -0.00 0.01 -0.01 0.01 -0.04 -0.01 0.05 -0.03 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.02 0.01 -0.05 0.11 31 6 0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.26 0.10 0.17 32 1 0.00 -0.00 0.00 0.02 0.00 -0.00 0.00 -0.01 -0.01 33 1 0.01 0.01 -0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 -0.01 -0.00 0.01 0.11 0.22 0.08 -0.23 -0.10 0.08 35 1 0.00 -0.01 -0.01 -0.05 -0.17 0.13 0.02 0.02 -0.03 36 1 -0.00 0.02 0.00 -0.28 0.10 0.02 0.01 0.03 0.02 37 1 -0.21 -0.41 -0.05 0.08 0.13 -0.23 0.01 0.02 0.01 38 1 0.19 0.40 0.05 -0.01 0.23 -0.05 0.04 0.06 0.02 39 1 -0.20 -0.41 -0.05 0.21 0.12 0.14 0.03 0.07 0.01 40 1 0.20 0.39 0.05 0.25 0.01 -0.07 0.01 0.02 0.01 41 1 -0.00 0.00 -0.01 0.02 0.06 0.06 -0.16 0.07 -0.02 42 1 -0.01 0.01 -0.01 0.03 -0.07 -0.02 -0.24 0.12 0.01 43 1 -0.01 0.00 0.00 0.06 0.07 -0.04 0.11 -0.05 -0.09 44 1 -0.01 -0.01 0.02 -0.03 0.03 0.10 -0.01 -0.04 0.05 45 1 0.02 -0.01 0.01 0.04 -0.02 0.03 0.07 -0.10 -0.04 46 1 -0.00 -0.01 -0.02 -0.04 -0.11 -0.17 -0.00 -0.00 -0.00 47 1 -0.01 -0.00 -0.01 -0.05 -0.01 -0.19 -0.00 0.01 0.02 48 1 -0.00 -0.00 -0.01 0.02 0.14 -0.02 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 473.2011 481.2096 538.2571 Red. masses -- 5.4245 3.4434 5.9651 Frc consts -- 0.7157 0.4698 1.0182 IR Inten -- 2.6408 3.2857 13.6805 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.05 -0.00 0.01 -0.00 0.12 -0.03 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.00 0.02 -0.05 3 9 0.03 -0.01 -0.03 0.00 -0.01 -0.01 0.04 -0.02 0.01 4 8 -0.01 0.01 -0.01 -0.01 -0.03 -0.03 -0.03 0.00 -0.07 5 7 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 6 7 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 7 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 8 7 -0.04 -0.11 0.06 -0.02 -0.02 0.05 0.03 0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.02 -0.02 0.18 -0.11 0.14 10 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.00 -0.00 0.00 -0.03 0.05 0.01 -0.03 0.04 0.06 13 6 -0.02 -0.01 0.01 0.02 0.03 0.03 -0.04 0.00 0.06 14 6 0.00 -0.02 0.09 0.03 -0.03 -0.01 -0.05 -0.03 0.04 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.01 -0.09 0.04 0.01 -0.02 0.01 0.01 -0.07 -0.00 17 6 -0.10 -0.09 -0.01 -0.04 -0.02 0.02 -0.06 -0.02 0.05 18 6 -0.03 0.04 0.08 -0.02 0.01 0.04 -0.08 0.05 -0.04 19 6 0.08 0.28 0.08 -0.00 0.06 0.02 0.13 -0.08 0.17 20 6 0.17 0.24 0.00 0.05 0.04 -0.00 -0.14 0.09 -0.13 21 6 0.05 0.03 -0.05 0.02 0.01 -0.02 -0.07 0.06 -0.17 22 6 -0.08 -0.15 -0.05 -0.02 -0.03 -0.01 -0.04 0.04 -0.18 23 6 0.03 0.07 0.01 -0.00 0.01 -0.00 0.06 -0.03 0.04 24 6 -0.03 -0.18 -0.02 0.00 -0.04 -0.01 -0.14 0.07 -0.03 25 6 0.09 0.02 -0.03 0.03 -0.00 -0.02 -0.15 0.08 -0.06 26 6 -0.06 -0.06 -0.03 0.10 0.19 0.07 0.04 -0.03 0.07 27 6 0.02 0.07 0.01 -0.08 -0.14 -0.06 -0.01 0.02 -0.06 28 6 0.01 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.07 29 6 -0.01 -0.04 -0.03 0.05 0.08 0.03 -0.03 0.04 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.05 0.03 -0.05 0.09 31 6 -0.05 -0.05 -0.02 0.11 0.19 0.07 0.04 -0.05 0.08 32 1 0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.02 -0.02 34 1 0.06 0.07 0.02 -0.02 -0.10 -0.07 0.30 0.36 0.15 35 1 -0.02 -0.02 0.14 0.02 -0.05 -0.00 -0.08 -0.04 0.08 36 1 -0.17 -0.07 -0.05 -0.07 -0.01 0.00 -0.05 -0.06 0.04 37 1 -0.04 -0.11 -0.11 -0.00 -0.01 -0.04 -0.05 0.05 -0.10 38 1 -0.22 -0.37 -0.08 -0.04 -0.07 -0.02 -0.19 0.12 -0.20 39 1 -0.13 -0.42 -0.01 -0.01 -0.09 0.01 -0.19 0.11 -0.18 40 1 0.04 -0.14 -0.05 0.03 -0.03 -0.02 -0.10 0.05 -0.05 41 1 0.07 0.17 0.06 -0.26 -0.45 -0.17 0.05 0.03 -0.15 42 1 -0.02 -0.02 -0.02 0.00 0.02 0.00 -0.14 0.11 -0.02 43 1 0.12 0.17 0.04 -0.28 -0.50 -0.19 -0.03 -0.06 0.19 44 1 -0.01 -0.00 0.02 0.03 0.07 -0.13 -0.01 0.05 0.01 45 1 0.01 -0.01 0.00 -0.14 0.15 0.02 -0.05 0.11 0.08 46 1 0.01 0.04 0.02 -0.03 -0.08 -0.06 0.02 0.04 0.03 47 1 0.01 0.03 -0.03 -0.03 -0.01 0.04 0.01 -0.04 -0.04 48 1 0.04 0.11 0.06 -0.07 -0.04 -0.01 0.03 0.03 0.02 37 38 39 A A A Frequencies -- 544.3977 568.1042 571.6496 Red. masses -- 4.7110 6.5739 4.5628 Frc consts -- 0.8226 1.2501 0.8785 IR Inten -- 17.1841 4.5200 14.6580 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.04 -0.04 0.00 -0.00 -0.01 0.03 -0.04 0.01 2 9 0.00 0.04 -0.10 0.00 -0.00 0.00 -0.01 0.02 -0.04 3 9 0.07 -0.04 0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.03 4 8 -0.04 0.03 -0.13 -0.00 -0.00 -0.00 -0.04 0.03 -0.00 5 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.03 0.02 -0.02 0.00 0.02 0.03 -0.03 0.01 0.01 9 7 -0.07 0.06 -0.06 -0.10 -0.03 0.11 -0.04 -0.09 -0.06 10 6 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.01 12 6 -0.06 0.08 0.09 -0.00 -0.00 0.00 0.01 -0.02 -0.03 13 6 -0.06 0.02 0.09 -0.01 -0.01 0.00 -0.00 0.03 -0.07 14 6 -0.09 -0.02 0.03 -0.00 -0.02 0.02 -0.01 0.04 -0.09 15 6 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.04 16 6 -0.03 -0.07 -0.01 0.01 0.01 0.02 0.02 0.11 -0.01 17 6 0.03 -0.01 -0.06 -0.01 0.04 0.03 -0.00 0.06 0.05 18 6 0.06 0.01 -0.00 -0.02 -0.04 -0.00 -0.04 -0.09 -0.01 19 6 -0.06 -0.00 -0.09 0.39 0.05 -0.37 0.03 0.30 0.14 20 6 0.06 -0.04 0.06 0.03 -0.09 -0.11 -0.08 -0.13 0.02 21 6 0.02 -0.04 0.07 0.08 0.03 -0.07 0.03 0.07 0.05 22 6 0.03 -0.01 0.09 -0.13 0.00 0.17 0.02 -0.06 -0.04 23 6 -0.02 0.03 -0.01 -0.14 -0.08 0.11 -0.07 -0.21 -0.07 24 6 0.07 -0.02 0.02 -0.17 0.03 0.14 0.03 -0.07 -0.05 25 6 0.06 -0.05 0.03 0.07 0.04 -0.08 0.03 0.08 0.04 26 6 0.08 -0.06 0.11 -0.01 -0.01 0.00 0.06 -0.01 -0.02 27 6 0.01 0.03 -0.09 -0.01 -0.00 -0.00 0.05 -0.02 -0.02 28 6 -0.03 0.02 -0.12 0.01 0.02 0.00 -0.02 -0.01 -0.01 29 6 -0.07 0.06 -0.04 0.00 -0.00 -0.01 -0.04 0.02 0.04 30 6 0.04 -0.09 0.18 0.00 -0.00 -0.00 -0.02 -0.02 0.07 31 6 0.07 -0.13 0.13 0.01 0.01 0.00 0.01 -0.04 0.04 32 1 -0.01 0.02 0.02 0.00 0.00 -0.00 0.01 0.00 -0.01 33 1 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 34 1 0.32 0.32 0.06 0.06 0.10 0.05 -0.05 0.08 0.02 35 1 -0.11 -0.04 0.05 -0.01 -0.03 0.02 -0.02 0.02 -0.11 36 1 0.04 -0.05 -0.06 -0.03 0.03 0.01 -0.01 0.11 0.06 37 1 0.01 -0.05 0.04 0.12 0.26 -0.22 0.20 0.38 0.13 38 1 0.09 -0.04 0.09 -0.21 0.23 0.16 0.22 0.19 0.00 39 1 0.08 -0.04 0.09 -0.06 0.12 0.31 0.16 0.22 -0.05 40 1 0.02 -0.05 0.02 0.30 0.12 -0.03 0.13 0.42 0.08 41 1 0.12 0.07 -0.24 -0.02 -0.02 -0.01 0.08 -0.00 -0.05 42 1 -0.25 0.24 -0.01 -0.02 -0.04 -0.02 -0.07 0.08 0.06 43 1 -0.04 -0.06 0.39 -0.01 -0.02 -0.01 -0.04 0.00 0.13 44 1 -0.02 0.10 0.05 -0.00 -0.00 0.00 -0.02 -0.01 0.09 45 1 -0.07 0.16 0.12 -0.00 0.00 0.00 0.08 -0.12 -0.05 46 1 0.02 0.06 0.06 -0.00 -0.01 -0.03 -0.00 -0.01 0.01 47 1 0.02 -0.06 -0.04 -0.00 -0.01 -0.04 -0.00 -0.02 0.00 48 1 0.04 -0.00 0.01 0.00 0.04 0.01 -0.00 -0.10 -0.06 40 41 42 A A A Frequencies -- 572.8613 585.4284 597.9263 Red. masses -- 3.0521 4.6404 1.3553 Frc consts -- 0.5901 0.9370 0.2855 IR Inten -- 1.3087 2.9313 176.6838 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.09 0.05 -0.01 -0.01 0.01 0.01 2 9 -0.02 -0.00 -0.03 0.02 -0.04 0.06 -0.01 -0.00 0.02 3 9 -0.02 -0.04 0.01 -0.01 0.00 -0.06 -0.00 0.02 0.00 4 8 -0.00 0.06 0.03 0.06 -0.04 -0.00 -0.01 -0.06 0.02 5 7 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.00 6 7 0.00 0.04 0.04 0.00 -0.00 -0.01 -0.00 -0.00 0.00 7 7 0.02 -0.01 -0.02 0.01 0.01 0.01 -0.00 -0.00 -0.00 8 7 0.01 -0.01 -0.01 0.12 0.05 -0.05 0.01 -0.00 -0.01 9 7 -0.00 0.01 -0.00 0.00 -0.05 -0.00 -0.01 0.00 -0.01 10 6 0.03 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.01 0.03 0.04 0.01 0.00 -0.01 -0.00 -0.00 -0.00 12 6 0.04 -0.11 -0.11 -0.03 0.03 0.06 0.02 -0.02 -0.02 13 6 -0.04 -0.07 -0.09 -0.02 -0.07 0.13 0.03 -0.00 -0.01 14 6 -0.10 0.01 0.03 -0.01 -0.08 0.15 -0.00 0.02 -0.02 15 6 0.01 0.05 0.03 0.01 0.03 0.04 -0.01 0.00 0.01 16 6 -0.01 -0.01 0.01 -0.02 -0.14 0.03 -0.00 -0.05 -0.03 17 6 0.00 0.00 -0.01 0.09 0.00 -0.10 0.01 -0.00 -0.00 18 6 0.01 -0.00 -0.01 0.09 0.05 -0.06 0.00 -0.00 -0.01 19 6 -0.02 -0.02 -0.00 0.04 0.11 0.07 -0.01 0.01 -0.00 20 6 0.01 0.01 0.01 -0.08 -0.09 0.01 0.00 -0.01 0.00 21 6 -0.00 -0.01 0.01 -0.05 0.03 0.02 0.00 -0.00 0.01 22 6 0.00 0.00 0.00 0.01 0.01 -0.05 0.00 -0.00 0.01 23 6 0.01 0.02 -0.00 -0.04 -0.13 -0.04 -0.00 -0.01 -0.00 24 6 0.01 -0.00 -0.00 0.02 0.00 -0.03 0.01 -0.00 0.00 25 6 0.00 -0.01 0.00 -0.03 0.03 0.04 0.01 -0.00 0.01 26 6 -0.03 -0.13 -0.07 -0.12 -0.04 0.05 0.02 0.06 0.00 27 6 0.02 -0.05 -0.02 -0.11 0.03 0.02 0.00 0.00 0.01 28 6 0.10 0.20 0.07 0.06 0.09 0.02 -0.03 -0.07 -0.01 29 6 -0.06 -0.05 0.01 0.06 -0.04 -0.10 0.03 0.02 0.01 30 6 -0.01 0.01 0.05 0.07 0.02 -0.08 -0.02 -0.00 -0.05 31 6 0.08 0.11 0.06 0.00 0.06 -0.03 -0.02 0.02 -0.03 32 1 0.04 -0.02 -0.03 -0.00 -0.00 0.01 -0.00 0.00 0.00 33 1 -0.03 0.07 0.07 0.03 0.00 -0.02 -0.00 -0.01 -0.01 34 1 0.15 0.42 0.23 0.13 -0.10 -0.02 0.35 0.76 0.47 35 1 -0.09 0.03 0.06 0.00 -0.06 0.18 -0.00 0.03 -0.00 36 1 0.00 0.01 -0.01 0.17 -0.18 -0.10 0.02 -0.02 -0.00 37 1 -0.02 -0.04 0.00 0.09 0.24 0.09 0.01 0.00 0.01 38 1 -0.00 -0.03 0.00 0.16 0.22 -0.02 0.02 0.00 0.01 39 1 -0.00 -0.03 -0.00 0.10 0.23 -0.06 0.01 -0.00 0.00 40 1 -0.02 -0.03 -0.00 0.04 0.26 0.07 -0.00 0.01 0.00 41 1 -0.07 -0.22 -0.10 -0.16 -0.03 0.02 0.01 0.04 0.05 42 1 -0.27 -0.37 -0.11 0.02 -0.21 -0.16 0.12 0.09 0.04 43 1 -0.15 -0.21 -0.01 0.05 -0.06 -0.16 0.02 0.03 -0.08 44 1 -0.02 -0.11 0.06 0.02 0.02 -0.12 0.02 -0.05 -0.05 45 1 0.12 -0.25 -0.14 -0.13 0.21 0.11 -0.02 0.01 -0.01 46 1 0.06 0.16 0.12 0.02 0.02 -0.04 0.00 0.03 0.07 47 1 0.06 -0.06 -0.08 0.01 -0.01 -0.08 -0.00 0.01 0.04 48 1 0.10 0.07 0.04 0.03 0.20 0.09 -0.00 -0.06 -0.01 43 44 45 A A A Frequencies -- 630.5282 642.9625 653.3351 Red. masses -- 3.7533 5.5754 4.7846 Frc consts -- 0.8792 1.3580 1.2033 IR Inten -- 5.0645 4.8031 10.2964 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 0.00 0.16 -0.04 -0.01 -0.08 0.02 0.04 2 9 0.01 -0.01 0.01 0.00 -0.02 0.05 -0.00 0.02 -0.03 3 9 -0.01 -0.00 -0.02 -0.03 0.01 -0.04 0.01 -0.04 0.01 4 8 -0.04 -0.04 -0.01 0.09 -0.05 -0.03 -0.09 -0.05 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.05 0.04 -0.04 0.09 0.08 6 7 0.01 -0.01 -0.02 0.02 -0.05 -0.05 0.04 -0.09 -0.07 7 7 -0.00 0.01 0.01 -0.02 0.03 0.03 -0.05 0.04 0.05 8 7 0.04 -0.03 -0.02 -0.17 0.07 -0.02 0.05 -0.05 0.01 9 7 0.01 0.00 0.01 -0.03 0.02 -0.05 0.02 -0.01 0.01 10 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 11 6 0.01 -0.01 -0.02 0.03 -0.04 -0.05 0.03 -0.09 -0.08 12 6 -0.03 0.04 0.06 -0.03 0.07 0.10 -0.00 0.10 0.06 13 6 -0.02 -0.01 0.04 0.03 -0.02 0.11 0.06 0.12 -0.04 14 6 0.07 -0.06 0.01 -0.06 0.08 -0.12 0.20 0.04 -0.05 15 6 0.00 -0.07 -0.08 -0.01 -0.01 -0.02 0.02 -0.01 -0.00 16 6 0.12 0.28 0.11 -0.14 0.05 -0.11 0.08 -0.09 -0.05 17 6 0.04 0.06 -0.01 -0.07 -0.01 0.07 0.02 -0.02 -0.01 18 6 -0.03 -0.20 -0.09 -0.08 -0.01 0.00 0.04 0.08 0.04 19 6 0.01 -0.03 -0.02 -0.06 0.04 0.02 -0.01 0.00 0.04 20 6 0.01 0.05 0.02 0.02 -0.01 -0.00 0.01 -0.01 -0.02 21 6 -0.03 0.07 0.01 0.10 -0.04 0.04 0.04 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.05 -0.04 0.09 0.01 0.01 0.04 23 6 0.04 0.06 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.01 24 6 0.00 -0.04 -0.01 -0.01 -0.00 0.01 -0.05 0.04 -0.01 25 6 0.01 0.03 0.05 0.02 -0.00 -0.03 -0.02 0.00 -0.08 26 6 -0.04 -0.03 0.02 -0.09 -0.04 0.06 0.04 -0.02 -0.09 27 6 -0.05 -0.00 -0.00 -0.13 -0.00 0.00 0.06 -0.11 -0.04 28 6 0.03 0.07 0.02 0.08 0.16 0.05 0.10 0.15 0.07 29 6 0.01 -0.02 -0.04 0.04 -0.08 -0.12 -0.10 -0.07 0.05 30 6 0.04 0.01 0.00 0.13 0.03 -0.02 -0.05 0.12 0.04 31 6 -0.00 -0.02 0.00 -0.04 -0.06 -0.03 -0.06 -0.08 -0.05 32 1 -0.00 0.01 0.01 -0.02 0.01 0.02 -0.02 0.02 0.01 33 1 0.03 -0.04 -0.05 0.08 -0.12 -0.14 0.11 -0.26 -0.23 34 1 0.19 0.31 0.19 0.25 0.12 0.09 -0.10 0.15 0.09 35 1 0.06 -0.10 -0.05 0.04 0.17 -0.22 0.15 -0.02 -0.01 36 1 0.17 0.44 0.16 -0.17 0.10 0.04 0.03 -0.22 -0.05 37 1 -0.10 -0.09 0.02 0.08 -0.06 0.04 0.05 0.02 -0.03 38 1 -0.10 -0.21 -0.07 0.06 -0.06 0.10 0.02 0.08 0.04 39 1 -0.08 -0.20 -0.06 0.00 -0.02 0.05 -0.03 0.09 0.00 40 1 -0.08 -0.09 0.03 0.03 -0.02 -0.03 0.01 0.04 -0.07 41 1 -0.06 -0.04 -0.02 -0.18 -0.08 -0.03 0.01 -0.19 -0.06 42 1 -0.05 -0.11 -0.08 -0.04 -0.28 -0.19 -0.20 -0.25 -0.01 43 1 0.03 -0.01 0.00 0.14 0.02 -0.05 -0.04 0.14 0.05 44 1 -0.03 0.04 0.05 0.01 0.03 -0.09 -0.05 0.10 0.19 45 1 -0.03 0.09 0.08 -0.14 0.23 0.14 0.06 -0.04 0.03 46 1 -0.04 -0.18 -0.24 0.02 0.08 0.13 -0.10 -0.19 -0.08 47 1 -0.06 0.01 -0.13 0.03 -0.04 0.09 -0.09 0.21 0.22 48 1 -0.05 0.11 -0.03 -0.00 -0.21 -0.08 -0.13 -0.13 -0.04 46 47 48 A A A Frequencies -- 659.6081 676.7062 700.3221 Red. masses -- 7.0294 3.9561 3.7223 Frc consts -- 1.8019 1.0674 1.0756 IR Inten -- 1.3193 26.8103 24.8806 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.00 0.01 0.01 -0.00 -0.02 0.01 0.00 -0.00 2 9 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 3 9 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 -0.00 4 8 0.00 -0.01 -0.00 0.04 0.02 0.02 0.02 -0.00 0.01 5 7 -0.02 0.05 0.04 -0.13 0.16 0.17 -0.05 0.06 0.06 6 7 0.02 -0.04 -0.03 0.09 -0.07 -0.09 0.10 -0.15 -0.16 7 7 -0.02 0.02 0.02 -0.02 0.13 0.09 0.11 -0.16 -0.16 8 7 -0.05 0.04 0.05 0.01 0.01 -0.00 0.00 0.02 0.00 9 7 -0.04 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.00 0.05 0.01 -0.02 -0.09 0.19 0.17 11 6 0.02 -0.04 -0.04 0.11 -0.13 -0.11 -0.02 0.07 0.06 12 6 -0.00 0.03 0.02 -0.08 -0.08 -0.03 -0.03 -0.02 0.02 13 6 0.03 0.03 -0.01 -0.02 -0.07 -0.03 0.00 -0.01 -0.00 14 6 0.02 0.04 -0.04 -0.10 -0.03 0.05 -0.03 -0.01 0.01 15 6 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.00 0.01 0.01 16 6 -0.05 -0.09 -0.06 -0.02 0.02 0.04 -0.01 -0.01 0.00 17 6 -0.05 0.01 0.05 0.01 0.01 -0.01 0.00 0.01 -0.00 18 6 -0.03 0.03 0.03 0.00 -0.03 -0.02 -0.01 -0.03 -0.01 19 6 0.14 -0.04 -0.21 -0.01 0.00 0.01 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 21 6 -0.29 0.14 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 22 6 -0.09 0.08 -0.26 0.00 -0.01 0.01 -0.00 -0.01 0.00 23 6 0.04 -0.02 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 24 6 0.27 -0.14 0.07 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 25 6 0.09 -0.09 0.32 -0.00 0.01 -0.01 0.00 0.01 -0.00 26 6 0.02 -0.00 -0.02 -0.01 -0.04 -0.03 0.00 -0.01 -0.02 27 6 0.02 -0.04 -0.01 0.05 0.03 0.02 0.03 -0.01 0.00 28 6 0.03 0.05 0.02 -0.05 -0.09 -0.03 0.00 -0.01 -0.00 29 6 -0.03 -0.03 0.01 0.02 0.05 0.04 -0.02 0.01 0.03 30 6 -0.02 0.04 0.01 -0.06 -0.03 -0.03 -0.04 0.02 -0.01 31 6 -0.02 -0.03 -0.02 0.04 0.10 0.02 0.00 0.02 -0.01 32 1 -0.01 0.00 0.00 0.09 -0.07 -0.08 -0.31 0.54 0.52 33 1 0.06 -0.12 -0.11 0.33 -0.43 -0.44 -0.09 0.22 0.19 34 1 -0.02 -0.01 -0.00 -0.02 -0.11 -0.05 0.00 -0.04 -0.01 35 1 0.02 0.05 -0.04 -0.09 -0.01 0.06 -0.02 0.00 0.02 36 1 -0.16 -0.10 -0.04 0.03 0.08 0.01 0.01 0.05 0.01 37 1 -0.26 0.13 0.04 0.01 -0.01 0.00 0.00 -0.01 0.00 38 1 -0.03 0.07 -0.25 -0.01 -0.02 0.01 -0.01 -0.03 0.00 39 1 0.26 -0.12 0.02 -0.02 -0.01 -0.01 -0.02 -0.03 -0.01 40 1 0.04 -0.06 0.31 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 41 1 -0.00 -0.07 -0.02 0.09 0.10 0.05 0.03 0.00 0.01 42 1 -0.05 -0.08 -0.01 0.07 0.11 0.06 -0.01 0.00 0.02 43 1 -0.00 0.06 0.00 -0.08 -0.08 -0.06 -0.04 0.01 -0.02 44 1 -0.01 0.01 0.02 -0.13 -0.15 -0.05 -0.03 -0.03 -0.01 45 1 -0.01 -0.00 0.01 -0.14 -0.14 -0.06 -0.08 -0.02 0.01 46 1 -0.01 0.01 0.07 0.06 0.12 0.04 0.02 0.04 0.02 47 1 0.00 0.04 0.10 0.05 -0.12 -0.14 0.01 -0.03 -0.03 48 1 -0.02 -0.11 -0.02 0.08 0.12 0.05 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 705.2831 716.9870 727.6058 Red. masses -- 5.5398 5.3611 4.8807 Frc consts -- 1.6236 1.6238 1.5224 IR Inten -- 14.3154 14.0159 14.0762 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.02 -0.00 -0.04 0.01 0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.02 -0.04 -0.00 0.04 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 -0.11 0.05 0.03 -0.06 0.02 0.02 4 8 -0.05 0.01 -0.01 -0.09 0.04 -0.00 0.01 0.04 0.02 5 7 -0.02 0.03 0.03 -0.02 0.05 0.05 -0.05 0.02 0.04 6 7 0.03 -0.04 -0.03 0.02 -0.04 -0.02 0.03 0.00 -0.02 7 7 0.02 -0.02 -0.02 -0.01 -0.02 -0.01 0.03 0.02 -0.00 8 7 -0.08 -0.24 -0.06 0.06 0.08 0.05 0.06 -0.03 0.02 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 10 6 -0.01 0.04 0.03 -0.02 0.01 0.02 0.02 0.02 0.00 11 6 0.00 -0.00 0.01 -0.01 -0.02 -0.01 0.03 -0.00 0.01 12 6 -0.00 -0.02 -0.04 0.06 -0.01 -0.09 -0.03 -0.15 -0.11 13 6 -0.01 -0.00 -0.04 0.02 0.06 -0.09 0.00 -0.02 -0.07 14 6 0.06 0.00 -0.02 0.13 0.08 -0.08 -0.13 -0.01 -0.00 15 6 0.01 -0.02 -0.03 0.02 0.03 0.01 -0.02 0.00 0.01 16 6 0.07 0.23 0.07 0.04 -0.16 -0.10 0.05 -0.00 0.05 17 6 -0.03 -0.07 -0.01 0.01 0.05 0.02 0.01 0.00 -0.01 18 6 0.07 0.28 0.11 -0.03 -0.11 -0.01 0.02 -0.00 0.03 19 6 0.02 0.02 -0.02 -0.00 -0.02 0.00 0.01 -0.01 0.01 20 6 0.04 0.08 0.01 -0.03 -0.07 -0.01 0.01 -0.02 0.01 21 6 -0.07 -0.10 -0.03 0.02 0.06 0.01 -0.02 0.01 -0.01 22 6 0.03 0.08 -0.01 -0.03 -0.05 -0.01 -0.02 0.00 -0.01 23 6 -0.06 -0.12 -0.02 0.04 0.09 0.01 0.00 0.02 -0.00 24 6 0.06 0.06 0.02 -0.03 -0.05 -0.02 -0.01 -0.00 -0.02 25 6 -0.03 -0.11 -0.00 0.03 0.06 -0.00 0.00 0.01 -0.02 26 6 -0.06 -0.05 0.03 -0.08 -0.10 0.01 0.17 0.29 0.11 27 6 -0.06 0.06 0.01 -0.08 0.09 -0.00 -0.06 -0.05 -0.04 28 6 -0.04 -0.02 -0.02 -0.06 -0.02 -0.02 0.03 0.10 0.03 29 6 0.08 0.01 -0.07 0.14 0.01 -0.12 0.01 -0.10 -0.09 30 6 0.13 -0.11 0.03 0.22 -0.19 0.06 0.14 -0.00 0.04 31 6 0.04 0.03 0.07 0.06 0.04 0.12 -0.12 -0.23 -0.04 32 1 -0.04 0.10 0.08 -0.03 0.06 0.04 0.02 0.02 0.02 33 1 0.01 -0.01 -0.00 -0.00 -0.07 -0.04 0.08 -0.03 -0.04 34 1 0.04 0.20 0.10 -0.22 -0.04 -0.06 -0.09 -0.09 -0.06 35 1 0.06 -0.03 -0.08 0.09 0.05 -0.02 -0.16 -0.01 0.10 36 1 -0.11 -0.35 -0.12 -0.01 -0.12 -0.02 0.02 -0.06 -0.02 37 1 -0.01 0.01 -0.03 0.02 0.06 -0.00 -0.01 0.04 -0.03 38 1 0.14 0.33 0.02 -0.09 -0.17 -0.03 -0.03 -0.00 -0.01 39 1 0.19 0.30 0.07 -0.10 -0.18 -0.04 -0.02 -0.01 -0.02 40 1 0.02 -0.02 0.01 0.02 0.06 -0.00 -0.01 0.03 -0.02 41 1 -0.02 0.12 0.00 -0.01 0.20 0.00 -0.21 -0.34 -0.17 42 1 0.06 0.02 -0.07 0.07 -0.00 -0.13 0.09 0.05 -0.03 43 1 0.09 -0.16 0.02 0.16 -0.28 0.05 0.29 0.25 0.13 44 1 -0.04 -0.03 0.05 -0.01 -0.00 0.11 -0.04 -0.19 -0.16 45 1 0.03 -0.10 -0.06 0.15 -0.24 -0.15 -0.10 -0.17 -0.13 46 1 -0.03 -0.11 -0.13 -0.06 -0.08 0.06 0.07 0.16 0.11 47 1 -0.04 0.06 -0.02 -0.04 0.19 0.25 0.06 -0.16 -0.12 48 1 -0.04 0.04 -0.02 -0.07 -0.21 -0.06 0.10 0.02 0.01 52 53 54 A A A Frequencies -- 739.8670 775.1097 775.9649 Red. masses -- 1.9610 2.5470 3.6189 Frc consts -- 0.6325 0.9016 1.2839 IR Inten -- 11.3359 50.5769 19.1260 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.03 2 9 -0.01 0.00 0.01 -0.04 0.01 0.02 -0.07 0.02 0.04 3 9 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.04 0.01 0.03 4 8 -0.01 0.01 0.00 0.02 -0.01 0.00 0.04 -0.01 0.00 5 7 -0.00 0.01 0.01 0.03 0.04 0.01 0.05 0.07 0.03 6 7 0.00 -0.01 -0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.01 7 7 -0.00 -0.00 -0.00 -0.04 -0.03 0.00 -0.07 -0.04 0.01 8 7 0.03 0.06 0.03 0.01 -0.04 -0.01 0.01 0.00 0.02 9 7 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.03 -0.03 0.03 10 6 -0.00 -0.00 0.00 -0.03 -0.02 0.01 -0.06 -0.04 0.01 11 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 -0.05 -0.01 -0.04 12 6 0.02 0.00 -0.02 0.11 0.08 0.00 0.19 0.14 0.01 13 6 0.01 0.01 -0.01 0.02 0.02 0.00 0.04 0.04 0.01 14 6 0.01 0.01 -0.01 -0.08 -0.01 0.01 -0.14 -0.01 0.02 15 6 0.00 0.01 0.01 -0.02 -0.03 -0.02 -0.03 -0.07 -0.05 16 6 0.00 -0.06 -0.02 0.01 0.02 0.03 -0.02 0.01 0.05 17 6 -0.03 -0.09 -0.03 -0.04 -0.13 -0.06 0.06 0.08 0.04 18 6 -0.02 -0.06 -0.02 0.03 0.14 0.05 0.01 -0.11 -0.00 19 6 0.02 0.04 0.00 -0.02 -0.03 -0.01 0.04 0.00 0.03 20 6 0.06 0.12 0.01 -0.06 -0.11 -0.02 0.07 0.06 0.04 21 6 -0.02 -0.05 -0.01 0.02 0.03 -0.01 -0.07 0.00 0.03 22 6 0.03 0.07 0.00 -0.03 -0.06 -0.02 -0.03 0.06 0.03 23 6 -0.06 -0.13 -0.02 0.05 0.10 0.02 -0.05 -0.06 -0.03 24 6 0.03 0.07 0.01 -0.02 -0.06 0.00 0.03 0.04 -0.05 25 6 -0.03 -0.06 -0.01 0.01 0.02 0.01 0.00 -0.01 -0.07 26 6 0.00 0.00 -0.00 0.03 -0.02 -0.02 0.05 -0.04 -0.04 27 6 -0.00 0.00 -0.00 0.05 -0.02 -0.01 0.09 -0.04 -0.02 28 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 29 6 0.01 -0.00 -0.01 0.02 0.00 -0.03 0.03 0.01 -0.05 30 6 0.02 -0.01 0.01 0.01 0.00 -0.02 0.02 0.00 -0.03 31 6 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.01 0.00 32 1 -0.00 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 33 1 -0.00 -0.01 -0.01 -0.06 -0.05 -0.03 -0.10 -0.09 -0.04 34 1 -0.05 -0.04 -0.02 0.01 -0.02 -0.00 0.01 -0.04 -0.02 35 1 0.00 0.01 0.02 -0.09 -0.01 0.05 -0.15 -0.01 0.06 36 1 0.18 0.80 0.29 0.17 0.69 0.26 -0.10 -0.52 -0.19 37 1 -0.11 -0.23 -0.02 0.14 0.25 0.03 -0.17 -0.11 -0.06 38 1 0.05 0.12 0.01 -0.01 0.00 -0.02 -0.00 0.01 0.04 39 1 0.07 0.15 0.02 0.01 0.01 0.01 0.01 -0.02 -0.03 40 1 -0.09 -0.19 -0.03 0.15 0.27 0.05 -0.16 -0.15 -0.11 41 1 -0.00 0.00 -0.01 0.09 -0.01 -0.05 0.15 -0.01 -0.09 42 1 0.01 -0.00 -0.01 0.04 -0.03 -0.03 0.07 -0.05 -0.06 43 1 0.02 -0.01 0.01 0.02 -0.02 -0.05 0.03 -0.03 -0.08 44 1 0.01 0.00 0.01 0.11 0.09 0.04 0.19 0.16 0.07 45 1 0.03 -0.03 -0.03 0.13 0.07 0.01 0.23 0.13 0.01 46 1 -0.01 0.01 0.04 0.03 0.06 0.04 0.05 0.08 0.04 47 1 0.00 0.02 0.05 0.03 -0.12 -0.10 0.05 -0.23 -0.19 48 1 -0.00 -0.04 -0.01 0.05 -0.02 -0.02 0.09 -0.03 -0.04 55 56 57 A A A Frequencies -- 783.4679 785.5203 799.2054 Red. masses -- 6.0059 5.2271 3.4657 Frc consts -- 2.1721 1.9003 1.3042 IR Inten -- 31.4064 2.8726 6.2944 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.02 0.03 -0.02 0.03 -0.07 0.00 0.04 2 9 -0.20 0.07 0.12 0.01 -0.00 -0.01 0.03 -0.01 -0.01 3 9 -0.11 0.03 0.09 -0.00 0.00 -0.00 0.02 -0.01 -0.02 4 8 0.01 -0.02 -0.02 -0.03 0.02 0.01 0.08 -0.03 0.02 5 7 -0.02 -0.10 -0.06 0.02 0.07 0.04 0.00 -0.02 -0.01 6 7 0.02 0.06 0.00 -0.01 -0.04 0.00 -0.00 0.01 -0.00 7 7 0.06 0.04 -0.00 -0.05 -0.03 0.00 0.01 0.01 0.00 8 7 0.02 0.00 -0.01 0.05 0.02 -0.05 0.17 -0.07 0.03 9 7 -0.04 0.02 -0.03 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 0.05 0.03 -0.01 -0.04 -0.02 0.01 0.00 0.00 -0.00 11 6 0.04 0.00 0.03 -0.03 -0.01 -0.02 0.01 0.00 -0.00 12 6 -0.24 0.00 0.13 0.17 0.03 -0.08 -0.04 0.01 0.06 13 6 -0.02 -0.03 0.01 0.01 0.03 -0.01 0.01 -0.02 0.02 14 6 0.03 -0.01 0.00 -0.00 -0.08 0.11 -0.14 0.12 -0.15 15 6 0.01 0.04 0.03 0.00 -0.03 0.02 -0.04 -0.02 -0.08 16 6 0.02 -0.01 -0.01 -0.00 -0.02 0.03 0.21 0.00 -0.03 17 6 -0.03 0.03 0.00 -0.05 0.08 -0.01 -0.07 0.02 0.02 18 6 -0.03 0.01 -0.03 -0.09 0.01 -0.12 -0.05 0.01 0.04 19 6 -0.02 0.02 -0.02 -0.08 0.06 -0.07 -0.01 0.01 -0.02 20 6 -0.03 0.03 -0.03 -0.10 0.10 -0.10 -0.01 0.03 -0.02 21 6 0.06 -0.03 -0.04 0.20 -0.08 -0.11 0.04 -0.02 -0.05 22 6 0.05 -0.01 -0.03 0.16 -0.04 -0.08 0.03 0.00 -0.04 23 6 0.01 -0.02 0.02 0.05 -0.07 0.05 0.00 -0.03 0.01 24 6 -0.01 0.01 0.06 -0.05 0.02 0.17 -0.01 0.01 0.04 25 6 -0.02 -0.00 0.07 -0.07 -0.00 0.22 -0.01 -0.00 0.04 26 6 0.16 -0.10 -0.09 0.02 0.05 0.02 -0.06 -0.04 0.00 27 6 0.27 -0.13 -0.05 -0.02 0.01 -0.00 -0.05 0.02 0.01 28 6 -0.04 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 6 0.07 0.02 -0.14 -0.01 -0.01 0.00 -0.00 0.02 0.03 30 6 0.06 0.00 -0.10 0.01 -0.01 0.02 -0.02 0.02 0.00 31 6 -0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.00 32 1 0.05 -0.02 -0.01 -0.04 0.01 0.00 0.00 -0.01 0.00 33 1 0.04 0.13 0.10 -0.05 -0.10 -0.06 0.01 0.04 0.01 34 1 0.07 -0.05 -0.03 -0.06 0.01 -0.00 0.07 -0.18 -0.05 35 1 0.05 0.01 0.00 -0.07 -0.16 0.10 -0.11 0.26 0.07 36 1 -0.03 -0.10 -0.03 -0.07 -0.28 -0.10 -0.07 -0.12 -0.01 37 1 0.07 -0.09 0.03 0.21 -0.26 0.10 0.03 -0.08 -0.02 38 1 0.01 -0.01 -0.04 0.02 -0.03 -0.11 -0.03 0.00 -0.05 39 1 -0.03 0.01 0.02 -0.11 0.02 0.05 -0.04 -0.02 0.02 40 1 0.04 -0.08 0.08 0.13 -0.22 0.25 0.03 -0.11 0.04 41 1 0.45 -0.07 -0.27 -0.07 -0.06 -0.01 -0.02 0.11 0.09 42 1 0.19 -0.08 -0.16 0.01 0.05 0.03 -0.06 -0.08 -0.01 43 1 0.08 -0.02 -0.19 0.04 0.04 0.04 -0.08 -0.08 -0.03 44 1 -0.21 0.03 0.10 0.14 0.03 0.01 -0.00 0.02 -0.03 45 1 -0.19 0.03 0.14 0.20 -0.03 -0.09 -0.09 0.10 0.08 46 1 0.00 0.02 0.00 -0.01 -0.10 -0.16 0.08 0.29 0.37 47 1 0.00 0.04 0.02 -0.03 -0.03 -0.12 0.12 -0.22 0.02 48 1 0.00 0.07 0.04 -0.02 0.22 0.09 0.16 -0.44 -0.20 58 59 60 A A A Frequencies -- 829.3643 851.3601 857.9031 Red. masses -- 1.4708 1.3571 1.4306 Frc consts -- 0.5961 0.5795 0.6204 IR Inten -- 47.6650 10.6495 16.3381 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.02 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.03 0.03 8 7 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.12 -0.11 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 13 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 14 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.01 -0.00 0.03 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.02 0.05 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.04 -0.10 -0.02 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 -0.03 -0.08 -0.02 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 0.02 0.03 0.01 0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 0.01 0.04 0.01 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.01 0.03 0.01 -0.00 -0.00 0.00 26 6 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 28 6 0.04 0.06 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.05 -0.09 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.01 30 6 -0.06 -0.09 -0.04 0.00 -0.00 0.00 0.01 -0.00 0.01 31 6 0.04 0.08 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.07 0.06 33 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.37 0.66 0.62 34 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 35 1 0.01 0.02 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 36 1 -0.01 -0.00 0.00 0.04 -0.00 0.05 0.01 -0.00 0.00 37 1 -0.00 -0.00 -0.00 0.31 0.57 0.07 0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 0.28 0.56 0.06 -0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 -0.13 -0.23 -0.04 0.00 0.01 0.00 40 1 -0.00 -0.00 -0.00 -0.12 -0.24 -0.02 0.00 0.01 0.00 41 1 -0.05 -0.09 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.00 42 1 0.32 0.56 0.21 0.00 0.00 0.00 -0.01 -0.01 0.00 43 1 0.32 0.58 0.21 0.00 0.00 0.00 0.00 -0.01 -0.00 44 1 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.02 -0.00 0.02 45 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 46 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.01 -0.00 47 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.02 48 1 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.01 0.02 0.01 61 62 63 A A A Frequencies -- 868.0015 879.9574 896.0310 Red. masses -- 1.6978 4.2561 3.3826 Frc consts -- 0.7537 1.9417 1.6001 IR Inten -- 33.2275 16.0816 15.7176 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.03 -0.03 0.05 -0.13 0.01 -0.01 0.01 2 9 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.05 -0.02 -0.03 3 9 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.02 0.04 4 8 0.01 -0.00 0.00 0.02 -0.02 -0.00 0.11 -0.11 0.03 5 7 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.04 -0.04 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 0.01 7 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.02 8 7 -0.00 0.01 0.02 -0.07 -0.01 0.05 -0.01 0.00 -0.00 9 7 -0.00 0.01 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 0.06 0.04 11 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.04 12 6 -0.01 0.00 0.00 -0.04 0.02 0.01 -0.14 0.17 0.02 13 6 0.00 0.00 -0.01 0.02 0.02 -0.03 0.05 0.04 -0.15 14 6 -0.00 0.01 -0.01 -0.00 0.03 -0.03 -0.03 -0.04 0.04 15 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 0.03 16 6 -0.01 -0.01 0.01 -0.07 0.00 0.05 -0.02 -0.01 0.01 17 6 0.04 -0.01 0.07 0.19 -0.16 0.24 -0.01 0.02 -0.06 18 6 -0.00 -0.08 -0.01 0.12 -0.02 0.09 -0.01 0.00 -0.02 19 6 -0.02 -0.03 -0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 20 6 0.05 0.10 0.01 -0.01 -0.09 0.01 -0.00 0.01 -0.00 21 6 -0.00 -0.04 -0.02 0.06 0.02 -0.06 -0.00 -0.00 0.01 22 6 0.00 -0.02 -0.02 0.05 0.03 -0.12 -0.00 -0.00 0.01 23 6 0.04 0.07 0.01 0.00 -0.05 0.01 -0.00 0.00 -0.00 24 6 -0.07 -0.08 0.00 -0.09 0.09 0.07 0.01 -0.00 -0.00 25 6 -0.06 -0.09 0.01 -0.05 0.06 0.09 0.01 -0.00 -0.01 26 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.02 0.05 -0.12 27 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.04 0.10 -0.08 28 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 -0.02 29 6 0.00 -0.00 0.00 0.00 -0.01 0.02 0.03 -0.05 0.12 30 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.06 -0.07 0.07 31 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.04 0.01 0.01 32 1 0.00 -0.00 -0.00 0.02 -0.02 -0.02 0.16 -0.22 -0.25 33 1 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.01 -0.07 -0.01 34 1 -0.01 0.01 0.00 -0.02 0.05 0.03 -0.08 0.05 0.09 35 1 0.00 0.02 -0.00 0.03 0.06 -0.06 -0.06 -0.05 0.08 36 1 0.06 -0.10 0.06 0.43 -0.15 0.39 -0.05 0.04 -0.08 37 1 0.08 0.10 0.01 -0.01 -0.21 -0.02 0.00 0.01 0.00 38 1 0.05 0.12 -0.01 -0.17 -0.18 -0.18 0.02 0.02 0.02 39 1 0.28 0.65 0.08 -0.29 -0.19 -0.09 0.01 -0.01 0.00 40 1 0.25 0.55 0.09 -0.15 -0.19 0.06 0.01 -0.00 -0.01 41 1 -0.00 0.01 0.00 0.01 0.09 0.03 -0.24 -0.15 -0.10 42 1 -0.00 0.00 0.01 -0.00 0.01 0.03 -0.09 -0.08 0.10 43 1 0.01 0.00 0.00 0.02 -0.01 -0.00 0.16 -0.02 -0.04 44 1 -0.01 0.01 0.01 -0.05 0.03 0.06 -0.22 0.25 0.44 45 1 -0.00 -0.00 0.00 0.00 -0.03 0.00 0.18 -0.15 -0.03 46 1 0.00 0.01 0.02 0.01 0.03 0.04 0.06 0.10 -0.01 47 1 0.01 -0.01 0.00 0.01 -0.03 0.01 0.03 -0.15 -0.18 48 1 0.01 -0.03 -0.02 0.01 -0.09 -0.05 0.07 0.18 0.09 64 65 66 A A A Frequencies -- 898.2210 901.7293 932.6199 Red. masses -- 1.3885 1.4511 4.9820 Frc consts -- 0.6600 0.6952 2.5531 IR Inten -- 27.6006 11.0234 4.2648 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.05 2 9 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 3 9 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 4 8 0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 -0.01 0.01 5 7 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 6 7 0.00 0.00 -0.00 -0.01 0.02 0.02 0.00 -0.00 0.01 7 7 0.00 0.00 -0.00 -0.01 0.03 0.02 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.17 0.03 -0.20 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 -0.00 0.01 0.00 0.07 -0.12 -0.11 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.01 0.01 0.02 -0.00 0.00 -0.00 12 6 -0.01 -0.01 -0.00 -0.03 0.02 0.01 -0.00 0.02 -0.00 13 6 0.02 0.03 -0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.05 0.01 15 6 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.01 0.01 0.07 16 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.06 0.00 -0.05 17 6 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.13 -0.10 0.36 18 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.14 0.08 -0.12 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.03 -0.06 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.01 0.06 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.14 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.02 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.05 -0.06 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.05 26 6 0.01 0.03 -0.01 -0.00 0.01 -0.02 0.00 0.01 -0.01 27 6 -0.08 -0.11 -0.06 -0.01 0.01 -0.02 -0.00 0.00 -0.01 28 6 0.03 0.05 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.02 -0.04 0.00 0.00 -0.01 0.02 -0.00 -0.01 0.01 30 6 0.02 0.01 0.02 0.01 -0.01 0.01 0.01 0.00 0.01 31 6 0.00 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 32 1 0.02 -0.04 -0.03 -0.37 0.65 0.61 0.00 0.01 -0.00 33 1 0.01 -0.00 0.00 0.05 -0.09 -0.07 -0.00 -0.00 -0.00 34 1 -0.03 0.00 0.01 -0.01 0.01 0.02 0.01 -0.04 -0.00 35 1 -0.03 -0.03 0.02 -0.01 -0.01 0.01 -0.06 -0.15 -0.07 36 1 -0.02 0.01 -0.03 -0.01 0.01 -0.01 0.19 -0.20 0.55 37 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 0.10 38 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.14 0.14 39 1 0.01 0.00 0.00 0.00 -0.00 0.00 0.14 -0.10 0.03 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.06 41 1 0.41 0.77 0.28 -0.01 0.02 -0.00 0.01 0.02 -0.00 42 1 0.11 0.21 0.10 -0.01 -0.00 0.02 0.02 0.04 0.03 43 1 -0.06 -0.16 -0.06 0.03 -0.01 -0.01 -0.01 -0.05 -0.03 44 1 -0.02 -0.01 -0.00 -0.03 0.04 0.07 -0.01 0.02 0.04 45 1 -0.02 -0.02 -0.01 0.02 -0.02 0.00 0.04 0.00 -0.00 46 1 0.01 0.01 -0.02 0.01 0.02 -0.00 -0.01 -0.07 -0.15 47 1 0.00 -0.03 -0.05 0.00 -0.03 -0.03 -0.05 0.06 -0.07 48 1 0.01 0.05 0.02 0.01 0.03 0.02 -0.04 0.28 0.14 67 68 69 A A A Frequencies -- 944.1024 956.8312 977.9200 Red. masses -- 1.3213 2.6475 6.8236 Frc consts -- 0.6939 1.4281 3.8448 IR Inten -- 2.4257 22.3644 10.7905 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.01 -0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 3 9 -0.01 0.00 0.01 -0.07 0.02 0.05 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.00 -0.06 0.05 0.00 -0.01 0.00 -0.00 5 7 -0.00 -0.00 0.00 0.01 -0.01 0.02 0.03 -0.08 0.11 6 7 -0.01 0.01 -0.01 -0.04 0.04 -0.06 -0.15 -0.17 0.09 7 7 0.00 0.00 0.00 0.00 -0.01 0.02 0.22 0.35 -0.23 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.29 -0.03 -0.15 11 6 0.00 0.00 -0.00 -0.00 0.02 -0.03 0.17 -0.03 0.14 12 6 0.01 -0.03 0.02 0.08 -0.11 0.14 0.05 -0.02 0.02 13 6 0.02 0.02 0.01 0.03 -0.01 0.02 0.03 0.04 0.02 14 6 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.03 15 6 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.02 16 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 17 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 19 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 23 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.01 0.02 -0.01 -0.01 -0.00 -0.12 -0.01 -0.01 -0.01 27 6 -0.02 -0.03 -0.03 0.01 0.08 -0.13 0.01 0.01 -0.00 28 6 0.00 0.00 -0.00 0.03 -0.00 -0.04 0.00 -0.00 -0.00 29 6 0.05 0.08 0.05 0.01 -0.09 0.14 -0.00 -0.00 0.00 30 6 -0.04 -0.09 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 31 6 0.00 0.02 0.00 -0.03 0.03 -0.01 0.00 0.00 0.00 32 1 -0.00 -0.01 0.01 -0.01 -0.09 0.04 -0.39 -0.26 0.02 33 1 0.01 0.01 -0.00 0.04 0.06 -0.04 -0.22 -0.39 0.28 34 1 -0.02 0.00 -0.00 -0.06 0.03 -0.01 -0.01 0.03 0.01 35 1 -0.02 -0.02 0.01 0.01 0.01 0.02 0.00 0.03 0.05 36 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 37 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 39 1 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 0.12 0.22 0.06 -0.04 -0.08 -0.26 -0.01 -0.04 -0.03 42 1 -0.31 -0.55 -0.18 0.04 0.11 0.21 0.01 0.02 0.01 43 1 0.34 0.55 0.18 0.11 -0.17 -0.27 -0.01 -0.02 -0.02 44 1 0.04 -0.04 -0.08 0.30 -0.11 -0.44 0.09 0.02 -0.01 45 1 -0.07 0.03 0.02 -0.40 0.31 0.20 -0.03 -0.04 0.00 46 1 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.01 47 1 -0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.01 -0.05 -0.03 48 1 0.00 0.02 0.01 0.01 0.00 0.00 0.01 -0.05 -0.03 70 71 72 A A A Frequencies -- 980.0771 994.2251 997.4400 Red. masses -- 1.3257 1.3411 2.7710 Frc consts -- 0.7503 0.7811 1.6243 IR Inten -- 0.0341 0.5621 2.7474 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.01 -0.02 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.02 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.03 -0.03 7 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 8 7 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.02 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 -0.03 13 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.12 0.12 0.04 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.07 0.11 0.17 15 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.14 -0.13 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.02 0.07 17 6 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 18 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.03 -0.06 19 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 20 6 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.03 0.01 -0.03 21 6 0.05 0.10 0.01 0.01 0.02 -0.00 -0.00 0.00 0.01 22 6 -0.06 -0.10 -0.02 -0.01 -0.02 0.00 -0.01 -0.00 0.05 23 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.01 -0.00 0.05 0.10 0.01 0.03 -0.03 -0.02 25 6 0.00 0.01 -0.00 -0.05 -0.11 -0.01 0.01 0.02 0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.02 28 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 30 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 0.02 33 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 34 1 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.09 0.06 0.00 35 1 -0.00 -0.01 -0.01 0.01 0.03 0.03 0.20 0.37 0.39 36 1 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 0.07 -0.01 0.06 37 1 -0.30 -0.59 -0.05 -0.03 -0.06 -0.01 -0.01 -0.01 0.02 38 1 0.31 0.64 0.08 0.02 0.06 0.01 0.01 -0.00 0.06 39 1 0.04 0.08 0.01 -0.29 -0.59 -0.09 0.09 0.07 -0.00 40 1 -0.04 -0.07 -0.01 0.30 0.65 0.08 -0.04 -0.11 -0.01 41 1 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.09 0.01 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.03 -0.01 43 1 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.02 0.03 44 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.12 -0.13 -0.04 45 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.03 -0.15 -0.07 46 1 -0.00 -0.01 -0.01 0.01 0.01 0.01 0.07 0.09 0.09 47 1 -0.00 0.01 0.00 0.01 -0.03 -0.02 0.11 -0.41 -0.20 48 1 -0.00 0.01 0.01 0.01 -0.02 -0.01 0.16 -0.28 -0.17 73 74 75 A A A Frequencies -- 1023.2541 1033.0667 1037.0809 Red. masses -- 2.5151 2.0561 2.8553 Frc consts -- 1.5516 1.2929 1.8094 IR Inten -- 12.9572 8.6895 6.9804 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 4 8 0.04 -0.03 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 -0.00 -0.05 0.01 -0.02 -0.01 -0.02 0.00 -0.00 0.01 6 7 -0.05 0.07 -0.09 0.01 0.01 0.00 -0.01 0.01 -0.02 7 7 0.02 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.01 -0.00 -0.00 0.05 -0.01 -0.00 -0.02 -0.01 0.04 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.02 0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.03 0.00 -0.02 0.02 0.00 -0.00 0.00 12 6 0.01 -0.05 0.08 -0.02 -0.03 -0.08 0.01 -0.00 0.01 13 6 0.10 0.18 -0.08 0.01 0.14 0.11 -0.01 0.01 -0.02 14 6 -0.07 0.00 -0.02 -0.11 0.07 0.02 -0.02 -0.01 -0.02 15 6 0.01 -0.03 0.06 0.09 -0.01 -0.05 0.01 0.02 0.00 16 6 0.01 -0.01 -0.03 -0.04 -0.01 0.06 0.00 -0.00 0.01 17 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.03 -0.00 -0.02 18 6 0.01 -0.01 0.02 0.01 -0.00 0.00 0.01 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 20 6 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.02 0.01 -0.02 21 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.13 -0.05 -0.14 22 6 0.01 0.00 -0.03 0.00 -0.00 -0.01 -0.10 0.03 0.17 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.03 24 6 -0.02 0.01 0.02 -0.01 0.00 0.00 0.13 -0.05 -0.14 25 6 0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.10 0.03 0.17 26 6 -0.05 -0.02 -0.05 -0.00 -0.04 0.01 -0.00 0.00 -0.01 27 6 0.02 -0.03 0.11 -0.00 0.03 -0.05 0.00 -0.01 0.01 28 6 -0.01 -0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 0.00 29 6 -0.02 0.05 -0.11 0.01 -0.03 0.06 -0.00 0.01 -0.01 30 6 0.01 -0.02 0.04 -0.00 0.01 -0.02 0.00 -0.00 0.01 31 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 32 1 -0.03 -0.11 0.09 0.02 0.02 -0.01 -0.01 -0.02 0.02 33 1 0.02 -0.01 0.02 0.01 -0.01 0.03 -0.00 -0.01 0.00 34 1 -0.19 0.09 0.04 0.12 -0.07 -0.00 -0.00 -0.01 0.00 35 1 -0.26 -0.28 -0.11 -0.31 -0.28 -0.15 -0.07 -0.08 -0.03 36 1 -0.05 0.03 -0.02 -0.06 0.03 -0.03 0.08 -0.02 0.00 37 1 0.00 0.01 0.02 0.00 0.01 0.00 0.03 0.03 -0.45 38 1 0.02 -0.01 -0.03 0.01 -0.01 -0.01 -0.37 0.17 0.13 39 1 -0.01 0.01 0.03 -0.01 -0.01 0.01 0.06 0.05 -0.42 40 1 0.01 -0.02 -0.01 0.02 0.01 -0.00 -0.42 0.16 0.12 41 1 -0.19 -0.15 0.31 0.05 -0.02 -0.23 -0.02 -0.01 0.05 42 1 -0.07 0.12 -0.10 0.05 -0.03 0.07 -0.02 0.02 -0.01 43 1 -0.15 -0.06 0.28 0.07 0.00 -0.16 -0.01 -0.01 0.03 44 1 0.13 -0.03 -0.20 -0.15 -0.15 0.01 0.03 0.02 -0.02 45 1 -0.29 -0.01 0.04 0.07 -0.14 -0.10 -0.04 0.01 0.01 46 1 0.00 -0.11 -0.21 -0.14 -0.38 -0.16 -0.02 -0.04 -0.00 47 1 -0.06 0.01 -0.16 -0.12 0.37 0.26 -0.02 0.08 0.07 48 1 -0.05 0.31 0.15 -0.24 -0.18 -0.10 -0.04 -0.03 -0.01 76 77 78 A A A Frequencies -- 1056.5405 1069.7640 1091.2735 Red. masses -- 3.6024 2.2206 2.2442 Frc consts -- 2.3693 1.4972 1.5746 IR Inten -- 82.3805 33.3091 55.8298 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.02 0.01 -0.01 -0.05 0.03 -0.02 0.01 -0.01 -0.00 5 7 0.02 0.03 -0.06 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 6 7 0.11 -0.17 0.25 -0.01 0.04 -0.05 -0.00 0.01 -0.01 7 7 -0.04 0.01 -0.04 0.01 -0.00 0.01 0.00 0.00 0.00 8 7 -0.01 0.00 0.00 -0.00 0.01 -0.02 -0.14 -0.00 0.12 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.04 0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.16 -0.17 0.00 -0.06 0.06 0.00 -0.01 0.01 12 6 -0.06 -0.07 0.03 -0.00 0.02 -0.06 0.00 -0.01 -0.02 13 6 0.09 0.10 0.03 0.09 0.02 0.07 0.01 0.08 0.03 14 6 -0.02 0.02 -0.02 -0.00 0.01 -0.05 -0.01 -0.07 -0.02 15 6 -0.02 -0.04 0.05 -0.05 -0.05 0.09 -0.02 0.03 0.01 16 6 0.03 0.00 -0.05 0.05 0.01 -0.10 0.12 0.01 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.06 0.01 -0.06 18 6 0.01 -0.01 0.02 0.02 -0.02 0.06 -0.05 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.04 -0.02 0.04 -0.07 0.04 -0.06 21 6 0.01 -0.01 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.04 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 24 6 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.01 0.00 0.02 -0.02 0.00 0.03 0.02 -0.00 -0.04 26 6 -0.02 -0.03 -0.01 0.01 -0.06 0.09 -0.00 -0.03 0.03 27 6 0.00 0.01 0.01 -0.05 0.05 -0.04 -0.01 0.02 -0.01 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.02 -0.04 0.06 0.01 -0.01 0.02 30 6 -0.00 0.00 0.00 -0.04 0.04 -0.05 -0.01 0.01 -0.02 31 6 0.01 0.00 0.00 0.03 -0.02 0.00 0.01 -0.00 0.01 32 1 0.08 0.32 -0.29 -0.01 -0.05 0.06 -0.00 -0.01 0.01 33 1 0.20 0.36 -0.26 -0.07 -0.12 0.09 -0.01 -0.01 0.01 34 1 -0.06 0.02 -0.00 0.04 -0.02 -0.03 0.04 -0.05 -0.02 35 1 -0.07 -0.07 -0.06 0.06 0.05 -0.15 -0.19 -0.21 0.23 36 1 -0.05 0.02 -0.02 -0.18 0.07 -0.07 0.68 -0.26 0.24 37 1 0.00 0.01 -0.05 -0.00 0.02 -0.12 0.02 -0.06 0.21 38 1 -0.04 0.02 -0.01 -0.07 0.03 -0.03 0.05 -0.02 0.04 39 1 -0.01 0.01 -0.03 -0.04 0.03 -0.07 0.08 -0.05 0.11 40 1 -0.05 0.02 0.01 -0.10 0.05 0.02 0.10 -0.05 -0.03 41 1 -0.05 -0.06 0.00 0.09 0.03 -0.32 0.05 -0.01 -0.15 42 1 0.02 0.01 0.00 0.25 -0.15 0.05 0.10 -0.05 0.01 43 1 -0.02 -0.01 0.01 0.00 0.04 -0.14 -0.00 0.01 -0.04 44 1 -0.16 -0.29 -0.17 -0.11 -0.07 0.05 -0.03 -0.06 -0.03 45 1 -0.16 -0.01 0.03 0.16 -0.08 -0.06 0.00 -0.05 -0.03 46 1 0.04 0.01 -0.12 0.10 0.08 -0.17 0.01 0.11 0.11 47 1 -0.02 -0.12 -0.21 -0.01 -0.23 -0.35 0.02 -0.01 0.03 48 1 0.03 0.25 0.13 0.08 0.44 0.23 0.04 -0.01 0.00 79 80 81 A A A Frequencies -- 1118.3175 1125.6090 1144.5156 Red. masses -- 1.6727 2.2223 1.7382 Frc consts -- 1.2325 1.6590 1.3415 IR Inten -- 27.0666 13.1721 19.4743 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.01 0.02 0.01 0.01 -0.04 0.02 -0.01 5 7 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.02 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 7 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 0.04 -0.01 -0.00 0.01 -0.03 0.07 0.06 -0.02 0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 11 6 -0.00 0.02 -0.02 0.00 0.02 -0.02 -0.00 -0.02 0.02 12 6 -0.01 0.01 0.05 0.00 0.01 0.03 -0.01 0.02 -0.00 13 6 0.07 0.00 -0.08 -0.07 -0.10 -0.06 0.10 -0.01 0.02 14 6 -0.01 -0.07 -0.01 -0.03 0.22 0.01 -0.02 -0.06 -0.07 15 6 0.00 0.06 -0.02 0.06 -0.12 0.02 -0.02 0.04 0.02 16 6 -0.06 -0.00 0.08 -0.01 -0.05 0.02 -0.07 -0.01 0.09 17 6 -0.01 0.00 -0.00 0.02 0.01 -0.05 -0.01 0.01 -0.03 18 6 0.00 0.00 -0.02 -0.03 0.01 -0.01 -0.02 -0.00 0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 -0.01 0.01 -0.01 -0.04 0.03 -0.02 -0.04 0.02 0.03 21 6 -0.00 0.00 0.00 0.01 -0.00 0.00 0.05 -0.03 0.01 22 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.05 23 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.02 0.01 0.04 24 6 0.00 -0.00 -0.00 0.03 -0.02 0.00 0.06 -0.03 0.01 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.02 0.02 -0.06 26 6 0.03 -0.03 0.03 0.02 0.01 0.00 -0.00 -0.01 -0.00 27 6 -0.06 0.05 -0.04 -0.02 0.01 -0.02 0.00 -0.00 0.02 28 6 -0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.05 -0.03 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 30 6 -0.07 0.04 -0.00 -0.02 0.01 0.00 0.01 -0.00 -0.01 31 6 0.04 -0.03 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.01 32 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.02 -0.01 33 1 0.03 0.05 -0.04 0.03 0.04 -0.03 -0.05 -0.06 0.04 34 1 -0.17 0.08 0.01 0.04 -0.00 0.00 -0.05 0.03 -0.01 35 1 0.00 -0.06 -0.05 0.08 0.26 -0.26 0.12 0.04 -0.31 36 1 -0.03 0.01 -0.01 0.35 -0.11 0.11 0.14 -0.07 0.04 37 1 -0.00 0.00 0.01 0.05 -0.05 0.15 0.17 -0.11 0.33 38 1 0.02 -0.01 0.01 -0.06 0.03 -0.00 -0.33 0.17 -0.11 39 1 0.00 -0.00 -0.00 0.07 -0.05 0.12 0.18 -0.14 0.38 40 1 0.03 -0.02 0.00 -0.01 0.01 -0.04 -0.33 0.18 -0.12 41 1 -0.01 0.05 -0.13 -0.01 0.05 0.02 -0.05 -0.02 0.09 42 1 0.66 -0.36 -0.04 0.19 -0.11 -0.01 -0.20 0.11 0.01 43 1 -0.29 0.03 0.37 -0.10 0.01 0.15 0.09 -0.00 -0.15 44 1 0.05 0.06 -0.02 0.09 0.13 0.05 -0.10 -0.11 -0.03 45 1 -0.11 -0.04 0.01 -0.06 0.01 0.02 0.09 0.06 0.02 46 1 -0.03 0.05 0.12 0.01 -0.31 -0.41 0.00 0.08 0.06 47 1 0.02 0.07 0.13 -0.10 0.03 -0.22 0.02 -0.01 0.01 48 1 -0.01 -0.15 -0.08 -0.11 0.28 0.13 0.02 -0.01 0.00 82 83 84 A A A Frequencies -- 1149.7214 1162.8280 1184.6833 Red. masses -- 1.7371 1.6321 1.8281 Frc consts -- 1.3529 1.3003 1.5116 IR Inten -- 1.9677 51.8190 29.2954 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.03 -0.00 0.00 0.00 4 8 -0.04 0.03 -0.01 -0.03 0.02 0.00 -0.01 0.00 -0.00 5 7 -0.00 0.01 -0.02 -0.03 0.03 -0.04 -0.05 -0.04 0.01 6 7 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.03 -0.00 -0.01 7 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.07 0.07 8 7 0.04 -0.04 0.07 -0.02 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.10 0.08 -0.14 11 6 -0.00 -0.02 0.02 -0.01 -0.04 0.05 0.08 -0.05 0.10 12 6 -0.01 0.02 0.00 -0.00 0.01 -0.03 0.04 0.02 -0.00 13 6 0.09 -0.02 0.01 0.01 -0.03 0.10 0.01 -0.01 0.01 14 6 -0.03 -0.01 -0.08 -0.02 -0.00 0.01 -0.01 -0.01 -0.00 15 6 -0.01 0.02 0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.06 -0.02 0.09 0.03 0.01 -0.03 0.00 0.00 -0.00 17 6 0.00 0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.02 0.02 -0.06 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.06 0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.02 -0.02 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.02 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.03 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.03 -0.02 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.01 0.00 0.02 0.03 -0.13 0.00 0.00 -0.01 27 6 -0.00 -0.00 0.02 0.02 0.01 -0.04 0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 0.05 -0.01 -0.04 0.00 0.00 -0.00 29 6 -0.01 0.01 0.00 0.03 -0.01 -0.02 0.00 0.00 -0.00 30 6 0.01 -0.00 -0.01 -0.02 -0.01 0.05 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.01 0.02 -0.01 0.04 0.05 -0.03 0.04 0.45 -0.46 33 1 -0.05 -0.06 0.03 -0.14 -0.17 0.09 0.59 0.38 -0.06 34 1 -0.02 0.02 -0.01 0.20 -0.10 -0.02 0.02 -0.01 -0.00 35 1 0.12 0.07 -0.37 -0.02 -0.00 0.02 0.00 0.00 -0.01 36 1 0.18 -0.05 0.05 0.02 -0.01 0.01 0.01 -0.00 0.00 37 1 -0.14 0.08 -0.22 -0.00 0.00 -0.01 -0.00 0.00 -0.00 38 1 0.32 -0.17 0.13 0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.13 0.11 -0.32 -0.01 0.00 -0.00 -0.00 0.00 -0.00 40 1 0.45 -0.22 0.10 -0.01 0.01 0.00 0.00 -0.00 0.00 41 1 -0.05 -0.02 0.09 -0.27 -0.01 0.44 -0.01 0.00 0.02 42 1 -0.18 0.10 0.01 0.22 -0.11 -0.04 0.01 -0.00 -0.00 43 1 0.09 0.00 -0.15 -0.25 -0.03 0.44 -0.00 -0.00 0.01 44 1 -0.09 -0.09 -0.02 -0.20 -0.26 -0.07 0.07 0.06 0.01 45 1 0.08 0.06 0.03 0.25 0.25 0.09 0.08 0.05 0.01 46 1 0.01 0.03 -0.02 -0.01 -0.03 -0.01 -0.00 0.00 0.01 47 1 0.00 -0.01 -0.04 -0.01 0.02 0.01 0.00 0.01 0.01 48 1 -0.00 0.06 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 1198.6950 1207.9132 1216.7973 Red. masses -- 2.5587 1.1972 1.6904 Frc consts -- 2.1662 1.0291 1.4746 IR Inten -- 12.5278 4.8567 83.0734 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.02 0.02 3 9 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.03 0.01 0.02 4 8 -0.05 0.05 -0.02 -0.00 -0.00 0.00 -0.03 0.01 -0.01 5 7 -0.01 0.02 -0.05 0.00 -0.00 0.00 0.03 -0.04 0.05 6 7 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.02 -0.02 7 7 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.01 8 7 -0.05 0.02 -0.02 0.00 -0.00 0.01 -0.01 0.01 -0.01 9 7 0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 10 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 11 6 -0.01 -0.03 0.03 0.00 0.00 -0.00 0.00 0.03 -0.03 12 6 -0.02 0.05 0.07 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 13 6 0.17 -0.14 -0.14 -0.00 0.00 0.00 0.04 -0.02 0.01 14 6 -0.10 0.02 0.09 0.00 -0.00 -0.00 -0.03 -0.02 0.02 15 6 0.09 -0.01 -0.03 -0.00 0.00 0.00 0.02 0.01 -0.01 16 6 0.07 0.01 -0.07 -0.00 -0.00 0.01 0.02 0.01 -0.02 17 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 21 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 0.04 -0.02 -0.01 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.06 0.04 -0.05 0.00 -0.00 0.00 24 6 -0.01 0.00 0.00 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.01 -0.03 0.01 0.02 0.00 -0.00 0.00 26 6 0.02 -0.02 0.05 0.00 -0.00 -0.00 0.09 -0.05 0.02 27 6 -0.03 0.00 0.03 -0.00 0.00 -0.00 -0.04 0.03 -0.03 28 6 -0.03 0.01 0.03 0.00 -0.00 -0.00 0.05 -0.01 -0.06 29 6 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.03 30 6 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.03 0.03 -0.05 31 6 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.10 -0.05 -0.01 32 1 0.05 0.11 -0.08 -0.00 -0.01 0.01 -0.06 -0.14 0.10 33 1 -0.14 -0.16 0.07 0.01 0.01 -0.01 0.15 0.17 -0.09 34 1 -0.25 0.12 -0.01 0.01 -0.01 -0.00 0.14 -0.05 -0.01 35 1 -0.21 -0.02 0.39 0.01 0.01 -0.02 -0.01 0.03 0.08 36 1 0.01 -0.00 0.01 0.09 -0.03 0.05 0.00 -0.01 0.00 37 1 -0.01 0.01 -0.05 -0.11 0.10 -0.40 0.00 -0.00 0.01 38 1 0.02 -0.01 -0.00 0.54 -0.27 0.07 -0.03 0.02 -0.01 39 1 -0.01 0.00 0.01 0.13 -0.13 0.49 -0.01 0.01 -0.02 40 1 -0.05 0.02 -0.00 -0.35 0.17 -0.02 0.00 0.00 0.00 41 1 0.02 0.02 -0.03 -0.01 0.00 0.01 -0.42 0.02 0.61 42 1 -0.10 0.05 0.00 -0.00 0.00 0.00 -0.15 0.07 0.03 43 1 0.14 0.02 -0.26 -0.00 0.00 -0.00 0.07 0.04 -0.21 44 1 -0.16 -0.19 -0.11 0.01 0.01 0.01 0.10 0.20 0.10 45 1 0.15 0.27 0.16 -0.01 -0.02 -0.01 -0.14 -0.30 -0.12 46 1 -0.10 -0.29 -0.07 0.00 0.01 0.00 -0.03 -0.05 0.01 47 1 -0.04 0.22 0.15 0.00 -0.00 -0.00 -0.00 0.04 0.04 48 1 -0.16 -0.11 -0.06 0.00 0.00 0.00 -0.04 -0.03 -0.01 88 89 90 A A A Frequencies -- 1238.2356 1243.3838 1245.8008 Red. masses -- 2.4017 2.5515 1.9366 Frc consts -- 2.1696 2.3241 1.7709 IR Inten -- 21.1769 1.3119 22.1302 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 2 9 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.04 0.01 0.03 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 4 8 -0.02 0.01 -0.00 -0.02 0.01 -0.00 0.04 -0.02 0.00 5 7 0.00 -0.02 0.02 -0.01 -0.02 0.01 0.03 0.04 -0.02 6 7 0.01 0.01 -0.00 0.02 0.01 0.00 -0.06 -0.03 -0.01 7 7 -0.02 0.01 -0.02 -0.02 0.01 -0.03 0.05 -0.03 0.06 8 7 0.02 0.01 -0.06 0.01 0.00 -0.01 0.02 0.01 -0.03 9 7 0.03 -0.02 0.03 -0.07 0.04 -0.06 -0.01 0.01 -0.01 10 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.02 -0.02 11 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 12 6 -0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.04 0.02 13 6 0.04 -0.02 0.03 0.04 -0.02 0.02 -0.09 0.06 -0.04 14 6 -0.02 -0.03 0.03 -0.02 -0.01 0.01 0.04 0.00 0.01 15 6 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.00 16 6 -0.01 0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.00 0.01 17 6 -0.12 0.06 -0.07 -0.03 0.01 -0.02 -0.06 0.02 -0.03 18 6 -0.08 0.01 0.03 -0.02 0.01 0.00 -0.03 0.01 0.00 19 6 0.01 -0.01 0.01 -0.03 0.02 -0.03 -0.00 0.00 -0.01 20 6 0.12 -0.07 0.13 0.04 -0.02 0.03 0.06 -0.03 0.06 21 6 0.05 -0.03 0.01 -0.09 0.05 -0.01 -0.01 0.01 0.00 22 6 -0.03 0.02 -0.07 0.04 -0.03 0.02 0.01 -0.00 -0.02 23 6 -0.08 0.05 -0.06 0.20 -0.12 0.18 0.04 -0.02 0.04 24 6 -0.07 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 0.01 25 6 0.05 -0.03 0.06 -0.01 0.02 -0.08 0.01 -0.01 -0.01 26 6 -0.02 0.02 -0.02 -0.01 0.01 -0.02 0.02 -0.02 0.03 27 6 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.03 0.02 -0.02 28 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 29 6 0.01 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.03 30 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.01 -0.04 31 6 -0.06 0.03 0.01 -0.05 0.02 0.01 0.10 -0.04 -0.04 32 1 -0.06 -0.15 0.12 -0.07 -0.18 0.15 0.17 0.42 -0.34 33 1 0.14 0.13 -0.06 0.17 0.15 -0.06 -0.39 -0.34 0.13 34 1 0.04 -0.01 0.00 0.05 -0.03 -0.01 -0.15 0.07 0.02 35 1 0.07 0.07 -0.02 0.03 0.04 -0.02 0.02 -0.03 -0.02 36 1 0.65 -0.28 0.32 0.20 -0.08 0.10 0.29 -0.12 0.15 37 1 0.04 -0.02 -0.05 -0.26 0.17 -0.49 -0.07 0.05 -0.19 38 1 -0.12 0.08 -0.10 -0.08 0.05 0.01 -0.07 0.04 -0.03 39 1 -0.14 0.09 -0.20 -0.05 0.05 -0.20 -0.06 0.05 -0.14 40 1 0.12 -0.07 0.08 -0.44 0.24 -0.16 -0.12 0.06 -0.03 41 1 0.08 -0.01 -0.09 0.05 -0.01 -0.05 -0.08 0.02 0.07 42 1 0.06 -0.03 -0.02 0.05 -0.02 -0.02 -0.14 0.06 0.04 43 1 -0.02 -0.01 0.06 -0.00 -0.01 0.02 -0.03 0.01 0.01 44 1 0.03 0.09 0.07 0.01 0.05 0.05 -0.00 -0.07 -0.09 45 1 -0.03 -0.10 -0.05 0.00 -0.05 -0.03 -0.04 0.05 0.04 46 1 -0.02 -0.03 0.02 -0.01 -0.03 -0.00 0.02 0.07 0.03 47 1 0.01 0.03 0.05 -0.00 0.02 0.02 0.01 -0.05 -0.02 48 1 -0.02 -0.03 -0.02 -0.02 -0.01 -0.01 0.04 -0.00 -0.00 91 92 93 A A A Frequencies -- 1257.5147 1269.5139 1322.6782 Red. masses -- 2.0430 1.6259 1.7030 Frc consts -- 1.9034 1.5439 1.7554 IR Inten -- 23.5316 48.8533 11.8784 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.05 0.02 0.03 -0.03 0.01 0.03 -0.02 0.01 0.01 3 9 -0.01 0.00 0.00 -0.02 0.01 0.01 0.04 -0.01 -0.02 4 8 0.04 -0.01 0.00 -0.03 0.01 -0.00 0.02 -0.02 -0.00 5 7 -0.10 -0.01 -0.05 0.04 -0.01 0.03 -0.03 0.00 -0.01 6 7 0.09 0.01 0.04 -0.02 0.00 -0.02 -0.01 -0.01 0.01 7 7 -0.04 0.03 -0.06 0.00 -0.01 0.01 -0.00 0.02 -0.02 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.02 0.02 -0.01 0.00 -0.01 0.03 -0.01 0.02 11 6 -0.00 -0.06 0.06 0.00 0.02 -0.03 -0.00 -0.01 0.01 12 6 0.06 0.02 0.01 -0.02 0.01 -0.01 0.01 -0.03 -0.02 13 6 -0.07 0.03 -0.06 0.07 -0.03 0.03 -0.03 0.08 0.03 14 6 0.03 0.01 0.00 -0.05 -0.03 0.01 -0.08 -0.11 -0.04 15 6 -0.01 -0.00 -0.00 0.03 0.01 0.00 0.06 -0.01 0.02 16 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.01 0.01 -0.01 17 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 18 6 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.01 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.01 0.03 -0.05 0.03 -0.01 0.00 0.01 -0.05 27 6 -0.03 0.02 -0.01 -0.02 0.00 0.02 -0.00 0.00 -0.01 28 6 0.03 -0.02 0.01 0.06 -0.04 0.03 -0.08 0.04 0.03 29 6 -0.00 -0.01 0.04 0.03 -0.03 0.03 -0.05 0.02 0.03 30 6 0.02 0.01 -0.05 0.03 -0.01 -0.03 0.04 -0.03 0.01 31 6 0.12 -0.04 -0.07 0.04 0.02 -0.12 0.05 -0.02 -0.02 32 1 -0.13 -0.36 0.30 0.01 0.04 -0.04 0.06 0.06 -0.03 33 1 0.34 0.23 -0.06 -0.04 -0.01 -0.01 0.01 0.00 0.00 34 1 -0.26 0.12 0.02 0.05 -0.02 -0.01 -0.13 0.06 0.02 35 1 -0.02 -0.06 -0.00 0.09 0.17 0.03 0.42 0.70 0.26 36 1 0.05 -0.02 0.03 -0.05 0.02 -0.03 -0.01 -0.00 -0.01 37 1 -0.00 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.01 -0.03 38 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 39 1 -0.01 0.01 -0.02 0.01 -0.01 0.02 0.02 -0.01 0.04 40 1 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.05 -0.03 0.00 41 1 0.01 0.03 -0.07 0.20 0.01 -0.35 -0.05 -0.00 0.06 42 1 -0.25 0.12 0.06 -0.43 0.22 0.06 0.16 -0.10 0.02 43 1 -0.11 -0.01 0.17 -0.30 -0.04 0.56 0.10 -0.03 -0.08 44 1 -0.09 -0.24 -0.15 0.02 0.09 0.06 0.08 0.10 0.05 45 1 0.22 0.36 0.15 -0.06 -0.21 -0.08 0.03 0.10 0.03 46 1 0.02 0.05 0.02 -0.03 -0.08 -0.01 -0.02 -0.14 -0.05 47 1 0.00 -0.03 -0.02 -0.01 0.07 0.04 -0.06 0.16 0.02 48 1 0.03 -0.00 -0.00 -0.06 -0.01 -0.00 -0.15 0.08 0.05 94 95 96 A A A Frequencies -- 1326.2113 1327.7596 1333.8213 Red. masses -- 2.8645 1.8654 2.9632 Frc consts -- 2.9684 1.9376 3.1061 IR Inten -- 6.8782 8.2334 43.1197 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.04 -0.01 -0.03 0.02 -0.01 -0.02 -0.02 0.01 0.01 3 9 -0.08 0.03 0.05 -0.04 0.01 0.02 0.03 -0.01 -0.02 4 8 0.02 -0.01 -0.02 0.01 -0.00 -0.01 -0.02 0.01 0.01 5 7 -0.05 -0.00 -0.02 -0.04 -0.00 -0.02 -0.11 -0.05 -0.02 6 7 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.14 -0.07 -0.00 7 7 -0.00 0.03 -0.03 -0.00 0.02 -0.03 -0.04 0.10 -0.14 8 7 0.01 0.01 -0.04 -0.00 -0.02 0.05 -0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.05 -0.01 0.04 0.04 -0.01 0.03 0.21 -0.03 0.16 11 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.02 0.03 12 6 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.05 0.01 0.01 13 6 -0.01 0.03 -0.02 -0.00 0.02 -0.01 0.04 -0.03 0.01 14 6 -0.02 -0.03 -0.01 -0.02 -0.02 -0.03 0.02 0.03 0.03 15 6 0.02 -0.01 0.00 0.02 -0.00 0.01 -0.03 0.01 -0.01 16 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 17 6 0.04 -0.01 -0.01 -0.04 0.01 0.01 0.00 -0.00 0.00 18 6 -0.03 -0.03 0.09 0.03 0.02 -0.08 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.09 0.04 0.06 0.09 -0.04 -0.08 -0.00 -0.00 0.01 21 6 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 22 6 0.03 -0.02 0.01 -0.03 0.02 -0.01 0.00 -0.00 -0.00 23 6 0.03 -0.01 -0.02 -0.04 0.02 0.04 0.01 -0.00 -0.01 24 6 0.01 -0.00 -0.03 -0.00 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 26 6 -0.04 -0.02 0.11 -0.02 -0.01 0.06 0.03 -0.00 -0.04 27 6 0.04 -0.02 -0.03 0.02 -0.01 -0.01 -0.03 0.01 0.02 28 6 0.18 -0.07 -0.09 0.09 -0.04 -0.04 -0.06 0.02 0.03 29 6 0.06 -0.01 -0.06 0.03 -0.01 -0.03 -0.01 -0.00 0.02 30 6 -0.09 0.06 -0.02 -0.05 0.03 -0.01 0.03 -0.02 0.00 31 6 -0.08 0.01 0.10 -0.04 0.01 0.05 0.02 0.00 -0.05 32 1 0.11 0.11 -0.06 0.09 0.09 -0.05 0.42 0.44 -0.21 33 1 0.02 0.02 0.00 0.02 0.02 0.00 0.19 0.14 -0.04 34 1 -0.29 0.14 0.02 -0.11 0.05 -0.00 0.22 -0.10 -0.01 35 1 0.11 0.19 0.10 0.10 0.19 0.10 -0.17 -0.31 -0.16 36 1 0.05 -0.01 -0.01 -0.05 0.00 0.01 0.00 0.00 0.00 37 1 -0.11 0.09 -0.36 0.13 -0.12 0.44 -0.02 0.01 -0.05 38 1 -0.23 0.12 -0.03 0.31 -0.16 0.04 -0.05 0.02 -0.01 39 1 0.13 -0.11 0.33 -0.14 0.13 -0.40 0.01 -0.01 0.04 40 1 0.38 -0.19 0.04 -0.44 0.21 -0.05 0.04 -0.01 0.01 41 1 0.03 -0.02 0.01 0.02 -0.01 -0.00 -0.00 0.01 -0.02 42 1 -0.12 0.09 -0.06 -0.07 0.05 -0.03 -0.02 0.00 0.03 43 1 -0.11 0.07 -0.01 -0.06 0.03 -0.01 0.01 -0.02 0.05 44 1 0.12 0.15 0.08 0.08 0.10 0.05 0.22 0.26 0.08 45 1 -0.00 0.09 0.02 -0.00 0.06 0.02 -0.01 -0.04 -0.02 46 1 0.00 -0.03 -0.00 0.00 -0.04 -0.04 -0.01 0.05 0.03 47 1 -0.02 0.06 0.03 -0.02 0.05 -0.01 0.04 -0.08 -0.01 48 1 -0.04 0.04 0.02 -0.04 0.03 0.02 0.06 -0.05 -0.03 97 98 99 A A A Frequencies -- 1351.6980 1373.0950 1374.5306 Red. masses -- 3.8291 2.6431 2.0151 Frc consts -- 4.1220 2.9361 2.2431 IR Inten -- 8.9228 1.7826 2.5329 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.02 0.01 0.01 -0.01 -0.00 -0.00 5 7 0.01 -0.00 0.01 -0.06 0.01 -0.04 -0.13 0.02 -0.08 6 7 -0.01 -0.00 -0.00 0.04 0.00 0.02 0.09 0.00 0.05 7 7 -0.00 0.00 -0.00 0.04 0.00 0.02 0.10 -0.00 0.06 8 7 0.02 0.03 -0.10 0.01 -0.01 0.03 -0.00 0.00 -0.01 9 7 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.03 0.02 -0.04 11 6 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.08 -0.02 -0.02 12 6 -0.01 -0.00 -0.01 0.02 -0.00 0.01 0.01 -0.09 -0.03 13 6 -0.00 -0.01 0.01 0.01 -0.00 -0.01 0.04 0.02 0.00 14 6 0.00 -0.00 0.06 0.04 0.02 -0.15 -0.01 -0.00 0.07 15 6 -0.01 0.00 -0.02 0.01 -0.02 0.05 -0.01 0.02 -0.02 16 6 -0.00 0.01 -0.04 -0.06 -0.00 0.07 0.02 0.00 -0.03 17 6 0.08 -0.01 -0.03 -0.02 -0.00 0.02 0.01 -0.00 -0.00 18 6 -0.06 -0.06 0.20 0.02 0.03 -0.10 -0.01 -0.01 0.03 19 6 0.02 -0.01 -0.03 0.01 -0.00 -0.01 -0.00 0.00 0.00 20 6 -0.16 0.07 0.07 -0.04 0.00 0.11 0.01 -0.00 -0.03 21 6 -0.01 0.02 -0.17 -0.00 0.01 -0.04 0.00 -0.00 0.01 22 6 0.07 -0.03 -0.02 0.07 -0.03 -0.02 -0.02 0.01 0.00 23 6 -0.17 0.05 0.24 -0.06 0.02 0.08 0.01 -0.00 -0.02 24 6 0.06 -0.01 -0.09 -0.02 0.02 -0.07 0.01 -0.01 0.02 25 6 0.10 -0.04 -0.04 0.07 -0.03 -0.00 -0.02 0.01 -0.00 26 6 -0.00 0.01 -0.01 0.08 -0.05 0.01 0.03 -0.02 -0.00 27 6 0.01 -0.00 -0.01 -0.05 0.00 0.07 -0.02 0.00 0.02 28 6 -0.01 0.00 0.00 -0.03 0.03 -0.05 -0.02 0.01 -0.00 29 6 -0.01 0.01 0.01 0.07 -0.04 0.00 0.01 -0.01 0.01 30 6 0.01 -0.01 -0.00 -0.03 -0.00 0.05 -0.00 -0.00 0.01 31 6 0.01 -0.01 -0.00 -0.04 0.05 -0.07 -0.00 0.01 -0.03 32 1 0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.07 -0.09 0.04 33 1 0.01 0.01 -0.01 -0.07 -0.05 0.01 -0.18 -0.10 0.01 34 1 -0.11 0.06 0.01 0.28 -0.13 -0.02 0.06 -0.03 -0.00 35 1 0.02 -0.08 -0.19 -0.24 -0.02 0.74 0.03 -0.09 -0.31 36 1 0.06 -0.00 -0.05 -0.06 0.02 -0.00 0.01 -0.00 -0.00 37 1 0.13 -0.09 0.23 -0.02 0.02 -0.12 0.01 -0.01 0.03 38 1 0.55 -0.27 0.05 -0.08 0.05 -0.05 0.03 -0.01 0.01 39 1 -0.04 0.08 -0.43 0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 1 -0.08 0.05 -0.08 0.02 -0.01 -0.01 -0.01 0.00 0.00 41 1 -0.01 -0.00 0.03 0.02 0.00 -0.05 -0.01 0.00 -0.01 42 1 0.04 -0.02 0.00 -0.11 0.05 0.02 -0.04 0.02 0.01 43 1 0.01 -0.01 -0.00 -0.02 -0.00 0.03 -0.01 -0.00 0.02 44 1 -0.01 0.00 0.01 0.12 0.12 0.01 0.43 0.61 0.33 45 1 0.01 -0.00 -0.00 -0.05 -0.05 -0.02 -0.07 0.22 0.06 46 1 -0.02 0.02 0.07 0.06 -0.01 -0.16 -0.05 -0.02 0.04 47 1 0.02 -0.03 0.05 -0.07 0.06 -0.12 0.06 -0.08 0.01 48 1 0.01 -0.02 -0.03 0.00 0.04 0.06 0.02 -0.07 -0.04 100 101 102 A A A Frequencies -- 1382.5798 1386.4618 1393.5950 Red. masses -- 6.3057 1.8794 3.0569 Frc consts -- 7.1018 2.1286 3.4979 IR Inten -- 1.0763 7.4321 35.3733 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 0.01 0.02 0.00 0.00 -0.01 -0.01 0.01 0.01 5 7 -0.03 0.00 -0.01 0.12 0.01 0.09 -0.04 -0.00 -0.02 6 7 0.01 -0.00 0.01 -0.05 -0.00 -0.03 0.01 -0.00 0.01 7 7 0.03 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.00 0.01 8 7 -0.01 -0.02 0.07 0.00 0.00 -0.01 0.03 0.03 -0.12 9 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 11 6 -0.03 -0.00 -0.02 0.03 0.03 -0.01 -0.02 -0.01 -0.01 12 6 -0.02 -0.04 -0.03 -0.11 -0.12 -0.08 0.02 0.02 0.01 13 6 0.07 -0.03 0.01 0.04 0.01 0.02 0.01 -0.03 0.02 14 6 0.01 0.03 -0.06 0.02 0.02 -0.03 0.05 0.02 -0.13 15 6 -0.00 0.01 0.03 -0.01 0.01 0.02 0.01 -0.01 0.04 16 6 -0.02 -0.00 0.02 -0.01 -0.00 0.02 -0.08 0.00 0.08 17 6 -0.02 -0.01 0.03 -0.00 0.00 -0.00 0.02 0.02 -0.06 18 6 0.04 0.04 -0.15 -0.00 -0.00 0.01 -0.05 -0.06 0.21 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.03 -0.00 0.11 0.00 -0.00 -0.01 0.02 0.01 -0.12 21 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.02 -0.01 0.03 22 6 0.08 -0.04 -0.01 -0.01 0.00 0.00 -0.10 0.05 0.01 23 6 -0.06 0.02 0.06 0.00 -0.00 -0.00 0.06 -0.02 -0.05 24 6 -0.03 0.03 -0.08 0.00 -0.00 0.01 0.05 -0.04 0.09 25 6 0.07 -0.03 0.01 -0.00 0.00 -0.00 -0.09 0.04 -0.02 26 6 -0.20 0.13 -0.06 0.03 -0.02 -0.01 -0.02 0.02 -0.02 27 6 0.08 0.03 -0.21 -0.02 0.00 0.02 0.01 0.01 -0.03 28 6 0.09 -0.14 0.26 -0.01 0.01 -0.01 0.01 -0.02 0.05 29 6 -0.19 0.11 -0.02 0.02 -0.01 0.00 -0.03 0.02 -0.00 30 6 0.09 0.02 -0.20 -0.01 0.00 0.01 0.02 0.00 -0.04 31 6 0.11 -0.15 0.23 0.00 0.01 -0.02 0.02 -0.02 0.03 32 1 -0.02 -0.04 0.02 -0.01 -0.02 0.01 -0.00 -0.00 0.00 33 1 -0.03 -0.00 -0.02 0.10 0.09 -0.03 -0.03 -0.01 -0.00 34 1 0.29 -0.14 -0.01 -0.13 0.07 0.01 0.17 -0.06 0.01 35 1 -0.19 -0.14 0.23 -0.14 -0.12 0.15 -0.28 -0.12 0.68 36 1 -0.11 0.03 -0.01 0.01 -0.00 0.00 0.19 -0.06 0.02 37 1 -0.03 0.03 -0.12 0.00 -0.00 0.00 0.05 -0.04 0.12 38 1 -0.14 0.08 -0.05 0.01 -0.00 0.00 0.24 -0.13 0.06 39 1 0.00 -0.01 0.04 -0.00 0.00 -0.01 -0.01 0.02 -0.10 40 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.00 -0.00 41 1 -0.05 0.03 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 42 1 0.03 0.00 -0.04 -0.04 0.02 0.01 -0.03 0.02 -0.00 43 1 -0.06 0.02 0.04 -0.01 -0.00 0.01 -0.03 0.00 0.04 44 1 0.19 0.32 0.19 0.05 0.25 0.31 0.06 0.05 -0.03 45 1 0.06 0.16 0.05 0.35 0.68 0.25 -0.03 -0.14 -0.05 46 1 -0.01 -0.05 -0.10 -0.01 -0.03 -0.09 0.05 0.00 -0.15 47 1 0.02 -0.06 -0.10 0.02 -0.05 -0.08 -0.05 0.03 -0.12 48 1 0.01 -0.06 -0.00 0.02 -0.06 -0.01 0.01 -0.01 0.03 103 104 105 A A A Frequencies -- 1407.6650 1428.5247 1448.3401 Red. masses -- 1.2334 4.5984 2.1184 Frc consts -- 1.4399 5.5288 2.6182 IR Inten -- 8.8422 24.0083 22.3559 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 4 8 -0.00 0.00 -0.00 -0.02 0.00 0.01 -0.03 -0.01 0.04 5 7 0.00 -0.00 0.01 -0.01 0.10 -0.12 0.04 0.02 0.01 6 7 -0.00 -0.00 0.00 0.15 0.13 -0.04 -0.03 -0.02 0.01 7 7 0.01 0.00 0.00 -0.21 -0.03 -0.09 0.00 0.00 -0.00 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.01 -0.00 -0.16 -0.21 0.12 0.02 0.03 -0.02 11 6 -0.01 0.00 -0.01 0.28 0.03 0.13 -0.02 -0.02 0.01 12 6 -0.01 -0.01 -0.01 -0.01 -0.05 0.02 -0.02 -0.02 0.02 13 6 0.02 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.08 -0.09 14 6 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.04 15 6 -0.00 -0.11 -0.08 0.00 -0.01 -0.01 0.01 0.00 -0.01 16 6 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.02 0.00 0.01 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.02 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 0.02 25 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.02 26 6 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.09 -0.03 -0.07 27 6 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.09 0.04 0.03 28 6 -0.00 -0.00 0.01 0.00 -0.02 0.04 0.02 -0.05 0.11 29 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.08 -0.02 -0.07 30 6 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.08 0.04 0.01 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.03 0.08 32 1 -0.00 -0.01 0.01 -0.01 0.22 -0.25 -0.01 -0.06 0.06 33 1 0.00 0.01 -0.01 -0.15 -0.37 0.31 0.07 0.06 -0.03 34 1 -0.01 -0.00 -0.00 0.24 -0.11 -0.01 0.64 -0.32 -0.03 35 1 -0.05 -0.04 0.04 0.01 0.00 -0.03 0.18 0.17 -0.13 36 1 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.06 38 1 0.00 -0.00 0.00 0.02 -0.01 0.00 0.06 -0.03 -0.01 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.07 40 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.05 -0.01 -0.01 41 1 -0.01 0.00 0.00 0.00 0.02 -0.05 0.04 0.06 -0.22 42 1 -0.01 0.01 0.00 -0.08 0.05 -0.01 -0.22 0.15 -0.06 43 1 -0.01 -0.00 0.01 -0.02 0.01 0.00 -0.01 0.05 -0.13 44 1 0.03 0.06 0.04 0.11 0.19 0.20 -0.00 -0.09 -0.20 45 1 0.03 0.06 0.02 -0.37 -0.06 -0.03 0.19 0.11 0.09 46 1 0.22 0.37 0.39 0.01 0.02 0.07 -0.02 -0.02 0.09 47 1 -0.22 0.37 0.38 -0.01 0.03 0.04 0.00 0.00 -0.02 48 1 0.00 0.53 0.12 -0.02 0.05 0.01 -0.10 0.02 -0.00 106 107 108 A A A Frequencies -- 1460.4320 1473.9018 1493.8153 Red. masses -- 3.3413 1.5307 1.2761 Frc consts -- 4.1989 1.9592 1.6777 IR Inten -- 20.0612 55.7549 21.4733 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 3 9 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.02 -0.00 -0.02 5 7 0.00 0.00 -0.00 -0.03 -0.06 0.03 -0.01 0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.00 8 7 0.01 0.02 -0.05 -0.00 -0.00 0.00 0.01 -0.01 0.02 9 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.09 0.03 -0.04 -0.02 0.00 0.01 13 6 -0.01 0.01 -0.00 -0.01 -0.02 0.05 -0.01 -0.02 0.06 14 6 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.01 -0.02 16 6 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 17 6 -0.03 0.02 -0.02 -0.00 -0.00 0.00 -0.01 0.00 0.00 18 6 0.02 -0.04 0.12 0.00 0.00 -0.01 0.01 -0.00 -0.01 19 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.04 -0.00 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.15 0.09 -0.14 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.11 -0.07 0.15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.08 -0.03 -0.08 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.13 0.08 -0.11 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.11 -0.07 0.13 -0.00 0.00 -0.00 -0.01 0.00 -0.00 26 6 0.03 -0.01 -0.03 0.07 -0.01 -0.07 0.05 -0.00 -0.06 27 6 -0.03 0.01 0.00 -0.05 0.03 0.00 -0.03 0.02 -0.00 28 6 0.00 -0.01 0.03 -0.01 -0.02 0.08 -0.01 -0.02 0.06 29 6 0.02 -0.00 -0.02 0.04 -0.01 -0.03 0.03 -0.01 -0.03 30 6 -0.02 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 0.01 31 6 -0.00 -0.01 0.02 -0.00 -0.01 0.04 -0.00 -0.01 0.03 32 1 -0.00 -0.01 0.01 0.02 0.04 -0.03 0.00 0.01 -0.01 33 1 0.01 0.01 -0.00 -0.05 -0.01 -0.02 -0.01 -0.01 0.00 34 1 0.09 -0.04 0.00 -0.23 0.10 0.00 -0.28 0.15 0.02 35 1 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.03 0.02 0.07 36 1 0.11 -0.04 0.05 -0.01 0.00 0.00 0.00 -0.00 0.01 37 1 0.04 -0.08 0.50 -0.00 0.00 -0.01 0.00 -0.00 -0.00 38 1 -0.31 0.14 0.11 0.00 -0.00 -0.00 0.01 -0.01 0.00 39 1 0.03 -0.08 0.47 -0.00 0.00 -0.01 0.00 -0.00 -0.00 40 1 -0.32 0.15 0.08 0.01 -0.01 -0.00 0.02 -0.01 0.00 41 1 0.00 0.02 -0.05 -0.02 0.04 -0.06 -0.01 0.02 -0.04 42 1 -0.07 0.04 -0.02 -0.13 0.09 -0.03 -0.08 0.06 -0.03 43 1 -0.00 0.01 -0.03 -0.01 0.02 -0.04 0.00 0.02 -0.04 44 1 0.01 -0.01 -0.04 -0.36 -0.26 0.55 0.14 0.10 -0.21 45 1 0.03 -0.00 0.01 -0.54 0.25 -0.06 0.20 -0.19 -0.02 46 1 0.00 0.00 0.01 0.01 0.01 -0.03 -0.16 -0.25 -0.18 47 1 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.23 -0.21 0.47 48 1 -0.02 -0.00 -0.00 0.02 -0.02 -0.00 0.46 0.22 0.05 109 110 111 A A A Frequencies -- 1495.8194 1500.8301 1507.7258 Red. masses -- 1.2763 1.1353 3.3612 Frc consts -- 1.6825 1.5067 4.5018 IR Inten -- 23.7895 24.9453 58.6651 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 0.02 0.00 -0.02 -0.01 -0.00 0.01 0.01 0.00 -0.02 5 7 -0.02 -0.01 0.00 0.02 0.02 -0.02 0.14 0.22 -0.15 6 7 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.08 -0.11 0.06 7 7 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.06 -0.01 -0.02 8 7 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.08 0.11 -0.07 11 6 0.01 0.01 -0.01 -0.00 -0.02 0.02 -0.03 -0.14 0.13 12 6 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.03 -0.06 0.03 13 6 -0.01 -0.03 0.07 0.01 0.01 -0.04 -0.01 -0.04 0.06 14 6 0.00 -0.00 0.02 -0.03 -0.02 0.02 0.01 0.01 -0.01 15 6 0.00 -0.02 0.03 -0.04 -0.02 0.02 0.01 0.00 -0.00 16 6 0.02 0.00 -0.01 0.02 -0.01 0.01 -0.00 0.01 -0.01 17 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 18 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.00 -0.01 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 24 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 26 6 0.04 0.00 -0.06 -0.02 0.00 0.02 0.03 -0.00 -0.03 27 6 -0.03 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 28 6 -0.00 -0.02 0.05 0.00 0.01 -0.02 -0.01 -0.00 0.03 29 6 0.03 -0.00 -0.03 -0.01 0.00 0.01 0.01 -0.00 -0.01 30 6 -0.03 0.01 0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.00 31 6 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.00 0.01 32 1 0.00 0.02 -0.03 -0.01 -0.03 0.03 -0.06 -0.25 0.23 33 1 -0.02 -0.02 0.00 0.04 0.02 0.01 0.25 0.09 0.07 34 1 -0.32 0.16 0.01 0.15 -0.07 -0.01 -0.28 0.13 0.01 35 1 -0.01 -0.06 -0.08 0.06 0.07 -0.05 -0.06 -0.07 0.03 36 1 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 37 1 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.02 -0.01 0.00 39 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 40 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 41 1 -0.01 0.02 -0.04 0.00 -0.01 0.01 -0.02 0.01 0.01 42 1 -0.07 0.05 -0.03 0.02 -0.02 0.01 -0.05 0.03 -0.00 43 1 0.01 0.01 -0.05 -0.00 -0.00 0.01 -0.01 0.00 0.01 44 1 0.16 0.12 -0.23 -0.05 -0.03 0.10 0.06 0.13 0.21 45 1 0.24 -0.20 -0.02 -0.14 0.06 0.00 -0.53 -0.28 -0.12 46 1 0.27 0.34 -0.14 0.24 0.20 -0.55 -0.04 -0.02 0.14 47 1 -0.29 0.31 -0.33 -0.16 0.26 0.25 0.02 -0.05 -0.13 48 1 -0.13 -0.33 -0.07 0.55 -0.21 -0.05 -0.18 0.01 0.00 112 113 114 A A A Frequencies -- 1526.3988 1544.2196 1568.6817 Red. masses -- 3.4354 3.7180 6.7421 Frc consts -- 4.7159 5.2237 9.7749 IR Inten -- 6.4023 264.3924 51.0371 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.04 0.02 0.02 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.04 -0.03 0.05 0.00 -0.00 0.00 -0.25 0.14 -0.21 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.01 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 11 6 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.01 -0.02 0.03 -0.03 0.03 0.01 -0.01 0.03 14 6 0.00 -0.01 0.04 0.00 0.00 -0.01 -0.02 0.04 -0.09 15 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.07 0.06 -0.12 -0.01 0.00 0.00 0.31 -0.21 0.37 17 6 -0.20 0.05 0.01 0.00 0.00 -0.00 -0.05 0.01 0.00 18 6 0.24 -0.07 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.06 19 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.03 -0.02 0.04 -0.00 0.00 -0.00 0.10 -0.06 0.05 21 6 0.00 0.01 -0.10 0.00 -0.00 0.00 0.01 0.00 -0.03 22 6 -0.09 0.04 0.01 0.00 -0.00 -0.00 -0.05 0.03 -0.02 23 6 0.06 -0.05 0.12 -0.00 0.00 -0.00 0.03 -0.03 0.13 24 6 0.04 -0.00 -0.11 -0.00 0.00 0.00 -0.00 0.02 -0.15 25 6 -0.15 0.07 -0.01 0.00 -0.00 -0.00 -0.10 0.04 0.04 26 6 -0.00 0.00 0.01 -0.12 0.11 -0.12 -0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.06 -0.02 0.15 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.17 -0.06 -0.09 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.06 0.07 -0.08 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.11 -0.02 0.21 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.21 -0.09 -0.08 -0.00 0.00 -0.00 32 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 33 1 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 34 1 0.10 -0.04 0.00 0.06 -0.03 0.00 -0.10 0.06 -0.01 35 1 0.00 -0.00 0.06 -0.06 -0.05 0.05 0.05 0.05 -0.31 36 1 0.14 -0.11 0.21 0.00 -0.00 -0.00 -0.08 0.01 -0.01 37 1 0.13 -0.11 0.28 -0.00 0.00 -0.00 0.07 -0.06 0.15 38 1 0.35 -0.19 0.09 -0.00 0.00 -0.00 0.22 -0.11 0.02 39 1 0.19 -0.13 0.31 -0.00 0.00 -0.00 0.15 -0.11 0.29 40 1 0.42 -0.21 0.09 -0.00 0.00 -0.00 0.26 -0.14 0.10 41 1 0.01 -0.00 -0.00 0.27 -0.01 -0.38 -0.00 -0.00 -0.00 42 1 0.01 -0.00 0.00 0.34 -0.15 -0.13 0.01 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.31 0.01 -0.50 0.01 -0.00 -0.00 44 1 -0.02 -0.03 0.02 -0.00 0.04 0.10 0.03 0.03 -0.03 45 1 0.00 0.06 0.02 -0.08 -0.00 -0.02 0.02 -0.08 -0.02 46 1 0.05 0.05 -0.08 -0.00 -0.00 0.01 -0.05 -0.04 0.12 47 1 -0.05 0.06 -0.04 0.01 -0.01 0.02 0.05 -0.06 0.06 48 1 0.02 -0.09 -0.02 0.01 0.02 0.01 -0.03 0.17 0.04 115 116 117 A A A Frequencies -- 1582.7557 1584.2476 1629.1826 Red. masses -- 4.5164 5.0396 7.4098 Frc consts -- 6.6661 7.4523 11.5876 IR Inten -- 77.3655 3.0203 0.3251 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.14 -0.09 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.07 -0.11 0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.16 -0.12 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.08 0.04 -0.06 -0.07 0.03 -0.03 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.14 0.22 -0.15 0.00 0.01 -0.00 -0.00 -0.00 0.00 11 6 0.28 0.19 -0.03 0.01 0.01 -0.00 0.00 -0.00 0.00 12 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.06 -0.04 0.05 0.07 -0.04 0.06 17 6 0.01 -0.00 -0.00 -0.23 0.06 0.00 -0.08 0.02 0.02 18 6 -0.01 0.00 -0.00 0.33 -0.12 0.08 0.15 -0.03 -0.05 19 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.01 -0.00 0.01 -0.14 0.09 -0.17 -0.26 0.08 0.29 21 6 0.00 0.00 -0.00 -0.01 -0.01 0.15 0.08 -0.01 -0.23 22 6 -0.01 0.00 0.00 0.16 -0.08 -0.03 -0.21 0.09 0.10 23 6 0.00 -0.00 0.00 -0.15 0.08 -0.03 0.20 -0.06 -0.27 24 6 -0.00 0.00 -0.01 0.05 -0.04 0.09 -0.05 -0.01 0.24 25 6 -0.00 0.00 0.00 0.03 -0.01 -0.02 0.21 -0.09 -0.12 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.10 -0.42 0.38 -0.00 -0.01 0.01 -0.00 0.00 -0.00 33 1 -0.37 -0.40 0.20 -0.01 -0.01 0.01 -0.00 -0.00 0.00 34 1 0.01 -0.00 -0.00 0.04 -0.01 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.00 -0.01 0.02 0.01 -0.07 0.01 0.01 -0.07 36 1 -0.01 0.00 -0.01 0.15 -0.11 0.24 -0.03 -0.03 0.07 37 1 0.01 -0.00 0.01 -0.21 0.13 -0.40 0.22 -0.13 0.16 38 1 0.01 -0.01 0.00 -0.33 0.18 -0.12 0.23 -0.14 0.19 39 1 0.00 -0.00 0.01 -0.07 0.08 -0.29 -0.22 0.13 -0.21 40 1 0.01 -0.01 0.00 -0.20 0.11 -0.07 -0.21 0.13 -0.21 41 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.10 0.08 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 45 1 0.10 0.01 0.02 0.01 -0.00 0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.01 0.02 0.00 118 119 120 A A A Frequencies -- 1670.3774 1683.0316 1694.5964 Red. masses -- 7.7944 6.1373 8.0778 Frc consts -- 12.8133 10.2427 13.6670 IR Inten -- 14.6026 68.1296 6.1674 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.02 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.04 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.03 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.14 0.09 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.16 -0.11 0.25 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.24 0.14 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.12 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.15 0.11 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.25 -0.14 0.12 -0.00 0.00 -0.00 26 6 -0.30 0.18 -0.02 0.00 -0.00 -0.00 0.05 0.06 -0.24 27 6 0.18 -0.07 -0.08 -0.00 0.00 0.00 -0.14 -0.05 0.36 28 6 -0.29 0.19 -0.07 0.00 0.00 -0.00 0.01 0.12 -0.33 29 6 0.39 -0.22 0.00 -0.00 0.00 0.00 -0.05 -0.03 0.16 30 6 -0.19 0.09 0.04 0.00 0.00 -0.00 0.13 0.05 -0.34 31 6 0.21 -0.16 0.12 -0.00 -0.00 0.00 0.01 -0.13 0.34 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.07 -0.03 0.01 -0.01 0.00 -0.00 -0.04 0.02 -0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.02 -0.02 36 1 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.04 0.06 -0.37 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.32 -0.15 -0.05 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.03 -0.06 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.32 0.15 0.05 0.00 -0.00 -0.00 41 1 0.01 -0.09 0.22 0.00 0.00 -0.00 0.27 -0.04 -0.30 42 1 -0.46 0.23 0.07 0.00 -0.00 0.00 0.00 -0.07 0.18 43 1 -0.10 0.11 -0.16 -0.00 -0.00 0.00 -0.25 0.03 0.29 44 1 0.01 0.03 0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 45 1 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2365.4045 3078.1023 3118.6364 Red. masses -- 12.6780 1.0350 1.0638 Frc consts -- 41.7936 5.7778 6.0958 IR Inten -- 116.4375 20.7094 7.1259 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.39 0.24 -0.36 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.02 -0.04 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 -0.01 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.54 -0.33 0.49 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.01 -0.01 0.00 0.33 -0.24 0.09 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 42 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.48 0.38 -0.18 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.20 0.61 46 1 0.00 -0.00 -0.00 -0.44 0.29 -0.09 -0.03 0.02 -0.01 47 1 -0.00 -0.00 -0.00 0.51 0.34 -0.11 -0.02 -0.01 0.01 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.55 0.00 0.01 -0.02 124 125 126 A A A Frequencies -- 3121.8344 3164.0573 3177.7485 Red. masses -- 1.0802 1.1031 1.1035 Frc consts -- 6.2028 6.5068 6.5651 IR Inten -- 6.3816 23.0263 10.4003 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.06 0.04 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.00 0.06 0.04 -0.06 -0.07 0.04 -0.05 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.70 -0.51 0.20 -0.03 0.02 -0.01 0.10 -0.08 0.03 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.22 -0.17 0.08 -0.00 0.00 -0.00 -0.02 0.02 -0.01 45 1 0.04 0.10 -0.30 -0.00 -0.00 0.00 0.01 0.01 -0.03 46 1 -0.08 0.05 -0.02 -0.14 0.11 -0.04 0.66 -0.45 0.13 47 1 -0.05 -0.03 0.01 -0.60 -0.41 0.12 0.18 0.14 -0.05 48 1 0.00 0.01 -0.04 0.01 -0.18 0.61 -0.01 -0.14 0.48 127 128 129 A A A Frequencies -- 3183.9014 3222.7350 3233.0493 Red. masses -- 1.1071 1.0889 1.0895 Frc consts -- 6.6122 6.6630 6.7098 IR Inten -- 2.6472 5.4503 1.3867 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.04 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.03 0.03 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.75 -0.34 -0.34 -0.04 0.02 0.02 38 1 -0.00 0.00 0.00 -0.08 -0.02 0.43 0.00 0.00 -0.02 39 1 0.00 -0.00 -0.00 0.04 -0.02 -0.02 0.72 -0.31 -0.32 40 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.09 -0.02 0.51 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.54 -0.43 0.19 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.10 -0.21 0.65 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.03 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3238.8580 3241.0970 3248.1504 Red. masses -- 1.0895 1.0959 1.0956 Frc consts -- 6.7341 6.7828 6.8103 IR Inten -- 1.5741 3.8946 0.8566 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.03 -0.02 -0.01 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.08 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.01 25 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 26 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.37 0.17 0.16 0.04 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.15 -0.03 0.88 0.01 0.00 -0.08 39 1 -0.00 0.00 0.00 -0.05 0.02 0.02 -0.44 0.19 0.19 40 1 0.00 -0.00 -0.00 -0.01 -0.00 0.08 -0.15 -0.04 0.83 41 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.06 0.17 -0.54 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.59 -0.46 0.32 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3251.7809 3267.2679 3284.2606 Red. masses -- 1.0969 1.0916 1.0964 Frc consts -- 6.8341 6.8658 6.9677 IR Inten -- 0.2460 9.2638 5.9952 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.04 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 0.05 -0.04 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.05 0.47 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.16 -0.10 0.20 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.01 0.01 -0.00 0.72 -0.56 0.41 -0.00 0.00 -0.00 42 1 -0.09 -0.24 0.78 -0.00 -0.01 0.03 0.00 0.00 -0.00 43 1 0.42 -0.32 0.22 -0.01 0.01 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3291.4703 3298.6407 3623.0981 Red. masses -- 1.1004 1.0953 1.0670 Frc consts -- 7.0241 7.0217 8.2522 IR Inten -- 0.2155 7.1505 613.0289 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.06 5 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.05 0.03 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.05 0.02 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.24 -0.01 -0.13 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.55 -0.35 0.70 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.44 0.89 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.50 -0.19 0.84 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7840.02919******************** X 0.08416 0.96632 -0.24320 Y -0.50998 0.25145 0.82262 Z 0.85606 0.05480 0.51396 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01105 0.00347 0.00314 Rotational constants (GHZ): 0.23020 0.07220 0.06546 Zero-point vibrational energy 946445.2 (Joules/Mol) 226.20584 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.01 34.68 38.73 48.24 51.65 (Kelvin) 69.20 86.75 97.00 111.11 128.34 153.56 202.76 219.60 229.93 248.49 270.57 291.16 318.13 325.73 365.42 394.65 412.01 420.69 428.11 457.21 491.99 549.98 564.60 574.69 585.33 587.64 628.89 669.93 680.83 692.35 774.43 783.27 817.38 822.48 824.22 842.30 860.28 907.19 925.08 940.00 949.03 973.63 1007.61 1014.75 1031.58 1046.86 1064.50 1115.21 1116.44 1127.24 1130.19 1149.88 1193.27 1224.92 1234.33 1248.86 1266.06 1289.19 1292.34 1297.39 1341.83 1358.35 1376.67 1407.01 1410.11 1430.47 1435.09 1472.23 1486.35 1492.13 1520.13 1539.15 1570.10 1609.01 1619.50 1646.70 1654.19 1673.05 1704.50 1724.65 1737.92 1750.70 1781.54 1788.95 1792.43 1809.28 1826.55 1903.04 1908.12 1910.35 1919.07 1944.79 1975.58 1977.64 1989.22 1994.81 2005.07 2025.32 2055.33 2083.84 2101.24 2120.62 2149.27 2152.15 2159.36 2169.28 2196.15 2221.79 2256.98 2277.23 2279.38 2344.03 2403.30 2421.51 2438.15 3403.29 4428.70 4487.02 4491.62 4552.37 4572.07 4580.92 4636.80 4651.64 4659.99 4663.22 4673.36 4678.59 4700.87 4725.32 4735.69 4746.01 5212.83 Zero-point correction= 0.360482 (Hartree/Particle) Thermal correction to Energy= 0.386943 Thermal correction to Enthalpy= 0.387887 Thermal correction to Gibbs Free Energy= 0.300327 Sum of electronic and zero-point Energies= -1793.839284 Sum of electronic and thermal Energies= -1793.812823 Sum of electronic and thermal Enthalpies= -1793.811878 Sum of electronic and thermal Free Energies= -1793.899439 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 242.811 101.223 184.287 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.933 Vibrational 241.033 95.262 103.239 Vibration 1 0.593 1.986 7.259 Vibration 2 0.593 1.985 6.263 Vibration 3 0.593 1.984 6.044 Vibration 4 0.594 1.983 5.609 Vibration 5 0.594 1.982 5.473 Vibration 6 0.595 1.978 4.894 Vibration 7 0.597 1.973 4.448 Vibration 8 0.598 1.970 4.227 Vibration 9 0.599 1.964 3.960 Vibration 10 0.602 1.957 3.678 Vibration 11 0.606 1.944 3.328 Vibration 12 0.615 1.912 2.791 Vibration 13 0.619 1.900 2.639 Vibration 14 0.622 1.892 2.552 Vibration 15 0.626 1.876 2.406 Vibration 16 0.633 1.856 2.247 Vibration 17 0.639 1.837 2.111 Vibration 18 0.648 1.809 1.950 Vibration 19 0.650 1.801 1.907 Vibration 20 0.665 1.756 1.703 Vibration 21 0.677 1.721 1.569 Vibration 22 0.684 1.699 1.495 Vibration 23 0.688 1.688 1.460 Vibration 24 0.691 1.678 1.431 Vibration 25 0.704 1.640 1.322 Vibration 26 0.721 1.592 1.203 Vibration 27 0.752 1.508 1.030 Vibration 28 0.760 1.486 0.991 Vibration 29 0.765 1.471 0.965 Vibration 30 0.772 1.455 0.938 Vibration 31 0.773 1.452 0.932 Vibration 32 0.797 1.389 0.836 Vibration 33 0.823 1.326 0.750 Vibration 34 0.830 1.310 0.729 Vibration 35 0.838 1.292 0.707 Vibration 36 0.893 1.165 0.569 Vibration 37 0.900 1.152 0.556 Vibration 38 0.924 1.100 0.508 Vibration 39 0.928 1.093 0.501 Vibration 40 0.929 1.090 0.499 Vibration 41 0.942 1.063 0.475 Vibration 42 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.723303-138 -138.140679 -318.080669 Total V=0 0.467049D+28 27.669362 63.711061 Vib (Bot) 0.765304-154 -154.116166 -354.865587 Vib (Bot) 1 0.141866D+02 1.151877 2.652295 Vib (Bot) 2 0.859133D+01 0.934060 2.150753 Vib (Bot) 3 0.769216D+01 0.886048 2.040202 Vib (Bot) 4 0.617325D+01 0.790514 1.820226 Vib (Bot) 5 0.576503D+01 0.760802 1.751810 Vib (Bot) 6 0.429880D+01 0.633347 1.458335 Vib (Bot) 7 0.342483D+01 0.534639 1.231051 Vib (Bot) 8 0.306018D+01 0.485746 1.118473 Vib (Bot) 9 0.266796D+01 0.426179 0.981313 Vib (Bot) 10 0.230529D+01 0.362725 0.835206 Vib (Bot) 11 0.192034D+01 0.283379 0.652505 Vib (Bot) 12 0.144250D+01 0.159115 0.366375 Vib (Bot) 13 0.132751D+01 0.123037 0.283304 Vib (Bot) 14 0.126513D+01 0.102134 0.235171 Vib (Bot) 15 0.116582D+01 0.066630 0.153421 Vib (Bot) 16 0.106499D+01 0.027346 0.062966 Vib (Bot) 17 0.984432D+00 -0.006814 -0.015690 Vib (Bot) 18 0.894158D+00 -0.048586 -0.111873 Vib (Bot) 19 0.871353D+00 -0.059806 -0.137708 Vib (Bot) 20 0.766988D+00 -0.115211 -0.265284 Vib (Bot) 21 0.703021D+00 -0.153032 -0.352369 Vib (Bot) 22 0.669123D+00 -0.174494 -0.401787 Vib (Bot) 23 0.653167D+00 -0.184976 -0.425923 Vib (Bot) 24 0.640010D+00 -0.193813 -0.446272 Vib (Bot) 25 0.592344D+00 -0.227426 -0.523668 Vib (Bot) 26 0.542347D+00 -0.265722 -0.611848 Vib (Bot) 27 0.472248D+00 -0.325830 -0.750250 Vib (Bot) 28 0.456707D+00 -0.340362 -0.783713 Vib (Bot) 29 0.446414D+00 -0.350263 -0.806510 Vib (Bot) 30 0.435911D+00 -0.360602 -0.830316 Vib (Bot) 31 0.433679D+00 -0.362831 -0.835450 Vib (Bot) 32 0.396410D+00 -0.401856 -0.925307 Vib (Bot) 33 0.363585D+00 -0.439394 -1.011742 Vib (Bot) 34 0.355490D+00 -0.449172 -1.034257 Vib (Bot) 35 0.347193D+00 -0.459429 -1.057874 Vib (Bot) 36 0.294833D+00 -0.530425 -1.221348 Vib (Bot) 37 0.289816D+00 -0.537878 -1.238511 Vib (Bot) 38 0.271417D+00 -0.566363 -1.304098 Vib (Bot) 39 0.268791D+00 -0.570585 -1.313821 Vib (Bot) 40 0.267901D+00 -0.572026 -1.317139 Vib (Bot) 41 0.258875D+00 -0.586910 -1.351411 Vib (Bot) 42 0.250261D+00 -0.601606 -1.385249 Vib (V=0) 0.494169D+12 11.693876 26.926143 Vib (V=0) 1 0.146954D+02 1.167180 2.687532 Vib (V=0) 2 0.910586D+01 0.959321 2.208919 Vib (V=0) 3 0.820839D+01 0.914258 2.105157 Vib (V=0) 4 0.669347D+01 0.825651 1.901132 Vib (V=0) 5 0.628667D+01 0.798421 1.838432 Vib (V=0) 6 0.482778D+01 0.683747 1.574386 Vib (V=0) 7 0.396113D+01 0.597820 1.376530 Vib (V=0) 8 0.360075D+01 0.556394 1.281143 Vib (V=0) 9 0.321440D+01 0.507100 1.167642 Vib (V=0) 10 0.285889D+01 0.456197 1.050433 Vib (V=0) 11 0.248437D+01 0.395216 0.910019 Vib (V=0) 12 0.202669D+01 0.306788 0.706406 Vib (V=0) 13 0.191855D+01 0.282973 0.651569 Vib (V=0) 14 0.186035D+01 0.269594 0.620763 Vib (V=0) 15 0.176851D+01 0.247608 0.570139 Vib (V=0) 16 0.167652D+01 0.224409 0.516721 Vib (V=0) 17 0.160413D+01 0.205240 0.472583 Vib (V=0) 18 0.152446D+01 0.183116 0.421640 Vib (V=0) 19 0.150462D+01 0.177426 0.408538 Vib (V=0) 20 0.141557D+01 0.150932 0.347533 Vib (V=0) 21 0.136269D+01 0.134398 0.309462 Vib (V=0) 22 0.133530D+01 0.125579 0.289156 Vib (V=0) 23 0.132257D+01 0.121420 0.279579 Vib (V=0) 24 0.131217D+01 0.117989 0.271679 Vib (V=0) 25 0.127516D+01 0.105564 0.243071 Vib (V=0) 26 0.123766D+01 0.092601 0.213222 Vib (V=0) 27 0.118776D+01 0.074730 0.172072 Vib (V=0) 28 0.117719D+01 0.070845 0.163127 Vib (V=0) 29 0.117029D+01 0.068292 0.157249 Vib (V=0) 30 0.116334D+01 0.065706 0.151294 Vib (V=0) 31 0.116187D+01 0.065159 0.150035 Vib (V=0) 32 0.113808D+01 0.056171 0.129339 Vib (V=0) 33 0.111822D+01 0.048527 0.111737 Vib (V=0) 34 0.111349D+01 0.046687 0.107502 Vib (V=0) 35 0.110872D+01 0.044823 0.103209 Vib (V=0) 36 0.108045D+01 0.033606 0.077381 Vib (V=0) 37 0.107792D+01 0.032587 0.075034 Vib (V=0) 38 0.106892D+01 0.028944 0.066647 Vib (V=0) 39 0.106767D+01 0.028437 0.065478 Vib (V=0) 40 0.106725D+01 0.028266 0.065084 Vib (V=0) 41 0.106304D+01 0.026550 0.061134 Vib (V=0) 42 0.105913D+01 0.024951 0.057452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263114D+08 7.420143 17.085512 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000000799 -0.000000689 2 9 0.000000039 -0.000000068 -0.000000076 3 9 0.000000850 0.000001235 0.000000492 4 8 0.000000226 0.000000310 0.000000112 5 7 -0.000000582 0.000000428 0.000000571 6 7 -0.000000456 0.000000123 0.000000622 7 7 -0.000000795 0.000000747 0.000001104 8 7 0.000000012 -0.000000335 -0.000000273 9 7 -0.000000331 -0.000000312 -0.000000036 10 6 -0.000000652 0.000000482 0.000001029 11 6 -0.000000392 0.000000220 0.000000627 12 6 -0.000000384 -0.000000066 0.000000229 13 6 0.000000103 0.000000174 0.000000030 14 6 0.000000222 -0.000000160 -0.000000335 15 6 0.000000669 -0.000000021 -0.000000519 16 6 0.000000077 -0.000000390 -0.000000444 17 6 -0.000000191 -0.000000940 -0.000000675 18 6 -0.000000092 -0.000000583 -0.000000399 19 6 -0.000000139 -0.000000442 0.000000037 20 6 -0.000000194 -0.000000528 -0.000000385 21 6 -0.000000407 -0.000000740 -0.000000462 22 6 -0.000000545 -0.000000701 -0.000000280 23 6 -0.000000319 -0.000000382 -0.000000239 24 6 -0.000000006 -0.000000140 -0.000000259 25 6 -0.000000038 -0.000000231 -0.000000207 26 6 0.000000267 0.000000362 0.000000135 27 6 0.000000489 0.000000698 0.000000263 28 6 0.000000600 0.000000938 0.000000371 29 6 0.000000594 0.000000813 0.000000298 30 6 0.000000397 0.000000478 0.000000141 31 6 0.000000234 0.000000274 0.000000061 32 1 -0.000000776 0.000000625 0.000001175 33 1 -0.000000427 0.000000385 0.000000745 34 1 0.000000117 0.000000117 0.000000056 35 1 0.000000135 -0.000000322 -0.000000411 36 1 -0.000000349 -0.000001148 -0.000000782 37 1 -0.000000562 -0.000001030 -0.000000500 38 1 -0.000000626 -0.000000937 -0.000000338 39 1 0.000000161 0.000000076 -0.000000013 40 1 0.000000213 -0.000000012 -0.000000163 41 1 0.000000522 0.000000785 0.000000319 42 1 0.000000713 0.000000996 0.000000372 43 1 0.000000343 0.000000387 0.000000099 44 1 -0.000000406 -0.000000163 0.000000153 45 1 -0.000000432 -0.000000212 0.000000143 46 1 0.000000736 0.000000113 -0.000000447 47 1 0.000000730 -0.000000233 -0.000000778 48 1 0.000000780 0.000000129 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000221 RMS 0.000000027 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00216 0.00247 0.00260 0.00297 0.00383 Eigenvalues --- 0.00737 0.00858 0.00992 0.01455 0.01525 Eigenvalues --- 0.01586 0.01637 0.01721 0.01751 0.01841 Eigenvalues --- 0.01895 0.02023 0.02180 0.02233 0.02322 Eigenvalues --- 0.02334 0.02356 0.02405 0.02520 0.02540 Eigenvalues --- 0.02681 0.02714 0.02852 0.02852 0.03319 Eigenvalues --- 0.03694 0.03749 0.03853 0.04290 0.04349 Eigenvalues --- 0.04562 0.04579 0.04741 0.04868 0.05106 Eigenvalues --- 0.05332 0.05891 0.06203 0.06506 0.07349 Eigenvalues --- 0.07638 0.07906 0.07915 0.08348 0.09564 Eigenvalues --- 0.10265 0.10559 0.11098 0.11353 0.11448 Eigenvalues --- 0.11593 0.11886 0.11919 0.11970 0.12234 Eigenvalues --- 0.12723 0.13646 0.14812 0.15505 0.15857 Eigenvalues --- 0.16662 0.17196 0.17614 0.17785 0.18224 Eigenvalues --- 0.18344 0.18741 0.19033 0.19245 0.19346 Eigenvalues --- 0.19589 0.19825 0.20254 0.21169 0.21780 Eigenvalues --- 0.22334 0.22771 0.22992 0.24188 0.24499 Eigenvalues --- 0.25515 0.26882 0.27117 0.27733 0.28640 Eigenvalues --- 0.30191 0.30641 0.31020 0.31342 0.34149 Eigenvalues --- 0.34729 0.34844 0.34964 0.35059 0.35109 Eigenvalues --- 0.35370 0.35728 0.36008 0.36115 0.36742 Eigenvalues --- 0.36792 0.36965 0.37007 0.37219 0.37375 Eigenvalues --- 0.37742 0.37845 0.38004 0.38146 0.38517 Eigenvalues --- 0.38951 0.39935 0.42202 0.43059 0.43201 Eigenvalues --- 0.43353 0.44021 0.44389 0.46473 0.47381 Eigenvalues --- 0.48139 0.48162 0.48677 0.48832 0.49226 Eigenvalues --- 0.49336 0.50381 0.52710 0.53510 0.53950 Eigenvalues --- 0.58326 0.62489 1.26051 Angle between quadratic step and forces= 72.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28662 -0.00000 0.00000 -0.00000 -0.00000 3.28662 R2 3.24203 0.00000 0.00000 0.00000 0.00000 3.24203 R3 2.56226 -0.00000 0.00000 0.00000 0.00000 2.56226 R4 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R5 2.64891 0.00000 0.00000 0.00000 0.00000 2.64891 R6 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.54590 -0.00000 0.00000 -0.00000 -0.00000 2.54590 R9 2.72902 0.00000 0.00000 0.00000 0.00000 2.72902 R10 2.49735 0.00000 0.00000 -0.00000 -0.00000 2.49735 R11 2.56647 0.00000 0.00000 0.00000 0.00000 2.56647 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.46425 0.00000 0.00000 0.00000 0.00000 2.46425 R14 2.60487 -0.00000 0.00000 -0.00000 -0.00000 2.60487 R15 2.19727 -0.00000 0.00000 -0.00000 -0.00000 2.19727 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R17 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R18 2.93743 -0.00000 0.00000 -0.00000 -0.00000 2.93743 R19 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R20 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R21 2.96035 -0.00000 0.00000 0.00000 0.00000 2.96035 R22 2.88170 -0.00000 0.00000 -0.00000 -0.00000 2.88170 R23 2.89954 -0.00000 0.00000 -0.00000 -0.00000 2.89954 R24 2.84229 0.00000 0.00000 -0.00000 -0.00000 2.84229 R25 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 R26 2.06408 0.00000 0.00000 -0.00000 -0.00000 2.06408 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R29 2.59232 -0.00000 0.00000 -0.00000 -0.00000 2.59232 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.77729 -0.00000 0.00000 -0.00000 -0.00000 2.77729 R32 2.70180 0.00000 0.00000 0.00000 0.00000 2.70180 R33 2.65063 -0.00000 0.00000 -0.00000 -0.00000 2.65063 R34 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R39 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63757 0.00000 0.00000 0.00000 0.00000 2.63757 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62081 -0.00000 0.00000 -0.00000 -0.00000 2.62081 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R48 2.62925 -0.00000 0.00000 -0.00000 -0.00000 2.62925 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R51 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 A1 1.56342 -0.00000 0.00000 -0.00000 -0.00000 1.56342 A2 1.86149 0.00000 0.00000 0.00000 0.00000 1.86149 A3 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A5 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 A6 1.78603 -0.00000 0.00000 -0.00000 -0.00000 1.78603 A7 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A8 1.96193 0.00000 0.00000 -0.00000 -0.00000 1.96193 A9 2.01219 -0.00000 0.00000 -0.00000 -0.00000 2.01219 A10 2.12080 0.00000 0.00000 0.00000 0.00000 2.12080 A11 2.15017 0.00000 0.00000 -0.00000 -0.00000 2.15017 A12 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 A18 1.92669 0.00000 0.00000 -0.00000 -0.00000 1.92669 A19 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A20 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A21 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A22 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.90841 0.00000 0.00000 0.00000 0.00000 1.90841 A25 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A26 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A27 1.94549 -0.00000 0.00000 -0.00000 -0.00000 1.94549 A28 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91124 -0.00000 0.00000 0.00000 0.00000 1.91124 A31 1.90311 0.00000 0.00000 -0.00000 -0.00000 1.90311 A32 1.88959 -0.00000 0.00000 0.00000 0.00000 1.88959 A33 1.92253 -0.00000 0.00000 0.00000 0.00000 1.92253 A34 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A35 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93055 A36 1.89718 0.00000 0.00000 0.00000 0.00000 1.89718 A37 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A38 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A41 2.16183 0.00000 0.00000 -0.00000 -0.00000 2.16183 A42 1.92832 0.00000 0.00000 -0.00000 -0.00000 1.92832 A43 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A44 2.24730 -0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.98959 -0.00000 0.00000 0.00000 0.00000 1.98959 A46 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A47 2.20513 0.00000 0.00000 -0.00000 -0.00000 2.20513 A48 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A49 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09318 A50 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A51 2.10923 0.00000 0.00000 -0.00000 -0.00000 2.10923 A52 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A53 2.07620 -0.00000 0.00000 0.00000 0.00000 2.07620 A54 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A55 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A56 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A57 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A58 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A59 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A64 2.08154 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A65 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A68 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A69 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A70 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 A71 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A72 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A73 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07603 A74 2.13569 0.00000 0.00000 0.00000 0.00000 2.13569 A75 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 A76 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A79 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A80 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A81 2.08406 -0.00000 0.00000 -0.00000 -0.00000 2.08406 A82 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 A83 2.14752 0.00000 0.00000 0.00000 0.00000 2.14752 A84 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 A85 3.14355 0.00000 0.00000 0.00000 0.00000 3.14355 D1 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D2 3.11722 -0.00000 0.00000 0.00000 0.00000 3.11722 D3 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D4 -3.10998 0.00000 0.00000 0.00000 0.00000 -3.10997 D5 1.23881 0.00000 0.00000 0.00000 0.00000 1.23881 D6 -0.86813 0.00000 0.00000 0.00000 0.00000 -0.86812 D7 -2.96494 0.00000 0.00000 0.00000 0.00000 -2.96494 D8 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D9 3.11199 0.00000 0.00000 0.00000 0.00000 3.11199 D10 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 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3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D30 0.90066 0.00000 0.00000 0.00000 0.00000 0.90066 D31 3.01796 0.00000 0.00000 0.00000 0.00000 3.01797 D32 -1.15158 0.00000 0.00000 0.00000 0.00000 -1.15157 D33 3.03363 0.00000 0.00000 0.00000 0.00000 3.03364 D34 -1.13225 0.00000 0.00000 0.00000 0.00000 -1.13225 D35 0.98140 -0.00000 0.00000 0.00000 0.00000 0.98140 D36 -1.16205 0.00000 0.00000 0.00000 0.00000 -1.16204 D37 0.95525 0.00000 0.00000 0.00000 0.00000 0.95526 D38 3.06890 0.00000 0.00000 0.00000 0.00000 3.06890 D39 -1.04697 0.00000 0.00000 0.00000 0.00000 -1.04697 D40 1.08286 0.00000 0.00000 0.00000 0.00000 1.08286 D41 -3.13668 0.00000 0.00000 0.00000 0.00000 -3.13668 D42 3.12242 0.00000 0.00000 0.00000 0.00000 3.12242 D43 -1.03093 0.00000 0.00000 0.00000 0.00000 -1.03093 D44 1.03271 0.00000 0.00000 0.00000 0.00000 1.03271 D45 1.01589 0.00000 0.00000 0.00000 0.00000 1.01589 D46 -3.13746 0.00000 0.00000 0.00000 0.00000 -3.13746 D47 -1.07382 0.00000 0.00000 0.00000 0.00000 -1.07381 D48 -0.01765 0.00000 0.00000 0.00000 0.00000 -0.01765 D49 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D50 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 D51 -1.05963 0.00000 0.00000 0.00000 0.00000 -1.05963 D52 -2.11445 0.00000 0.00000 0.00000 0.00000 -2.11445 D53 1.04353 0.00000 0.00000 0.00000 0.00000 1.04353 D54 1.00394 0.00000 0.00000 0.00000 0.00000 1.00394 D55 3.10009 0.00000 0.00000 0.00000 0.00000 3.10010 D56 -1.09069 0.00000 0.00000 0.00000 0.00000 -1.09069 D57 -1.13615 -0.00000 0.00000 0.00000 0.00000 -1.13614 D58 0.96001 -0.00000 0.00000 0.00000 0.00000 0.96001 D59 3.05241 -0.00000 0.00000 0.00000 0.00000 3.05241 D60 3.08241 0.00000 0.00000 0.00000 0.00000 3.08242 D61 -1.10462 0.00000 0.00000 0.00000 0.00000 -1.10462 D62 0.98778 0.00000 0.00000 0.00000 0.00000 0.98778 D63 2.35784 -0.00000 0.00000 -0.00001 -0.00001 2.35784 D64 -0.81092 -0.00000 0.00000 -0.00001 -0.00001 -0.81093 D65 -1.77550 -0.00000 0.00000 -0.00001 -0.00001 -1.77551 D66 1.33892 -0.00000 0.00000 -0.00001 -0.00001 1.33891 D67 0.29752 -0.00000 0.00000 -0.00001 -0.00001 0.29751 D68 -2.87125 -0.00000 0.00000 -0.00001 -0.00001 -2.87126 D69 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13768 -0.00000 0.00000 0.00000 0.00000 -3.13768 D71 3.10172 -0.00000 0.00000 -0.00000 -0.00000 3.10171 D72 -0.02321 -0.00000 0.00000 -0.00000 -0.00000 -0.02321 D73 2.86647 -0.00000 0.00000 -0.00001 -0.00001 2.86646 D74 -0.27762 -0.00000 0.00000 -0.00001 -0.00001 -0.27763 D75 -0.29264 -0.00000 0.00000 -0.00001 -0.00001 -0.29265 D76 2.84645 -0.00000 0.00000 -0.00001 -0.00001 2.84644 D77 3.12756 -0.00000 0.00000 -0.00000 -0.00000 3.12756 D78 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D79 -0.01156 -0.00000 0.00000 -0.00000 -0.00000 -0.01156 D80 3.10973 -0.00000 0.00000 -0.00000 -0.00000 3.10972 D81 -3.13068 -0.00000 0.00000 0.00000 0.00000 -3.13068 D82 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D83 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 D84 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D85 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13811 0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01658 -0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D90 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D91 0.00872 0.00000 0.00000 0.00000 0.00000 0.00872 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13962 0.00000 0.00000 -0.00000 -0.00000 3.13962 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00511 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D96 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D99 3.13837 0.00000 0.00000 -0.00000 -0.00000 3.13837 D100 0.00437 -0.00000 0.00000 -0.00000 -0.00000 0.00437 D101 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D102 0.01139 0.00000 0.00000 -0.00000 -0.00000 0.01139 D103 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D104 3.13750 -0.00000 0.00000 0.00000 0.00000 3.13750 D105 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D106 3.12641 0.00000 0.00000 0.00000 0.00000 3.12641 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D109 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D112 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D115 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D116 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D117 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D118 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D121 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.180379D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7392 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7156 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3559 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3424 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4017 -DE/DX = 0.0 ! ! R6 R(4,34) 0.976 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3501 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3472 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4441 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3215 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3581 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R13 R(8,16) 1.304 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3784 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1627 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0811 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5544 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0915 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0915 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5665 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5249 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5344 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5041 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0938 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0923 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0932 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3718 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4697 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4297 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4027 -DE/DX = 0.0 ! ! R34 R(20,25) 1.402 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0853 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4024 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4014 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3863 -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) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3966 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3869 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3866 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3913 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0842 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3855 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0845 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5774 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6556 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6303 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.6967 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6414 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3321 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2356 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4106 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2897 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5128 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1959 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5117 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9585 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5278 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8298 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9838 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2745 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.391 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5659 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6411 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.002 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3339 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1359 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3436 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6651 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3357 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.4684 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.5263 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9551 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.5062 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0399 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2657 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1531 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4674 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6124 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7005 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5558 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2904 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5277 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.5922 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8639 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4845 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7367 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7609 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9949 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6536 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3448 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2518 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9301 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8179 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8502 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1824 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9575 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8305 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3617 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8054 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0066 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1654 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8277 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8573 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8165 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.326 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8133 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2635 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9218 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2613 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.7115 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.021 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0502 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.4917 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4578 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6864 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9476 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.366 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2146 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2616 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5238 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3045 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.493 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2024 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4078 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5482 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0438 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9237 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.112 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0134 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6034 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4017 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1884 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.9784 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.7399 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.8784 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.158 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.3038 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.2411 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.755 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.1705 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.3155 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.593 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.4094 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.5011 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.1388 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.8587 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.767 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0301 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5373 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1081 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6673 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2044 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6968 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.428 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9974 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7563 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8712 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.6043 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.9168 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.9803 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.8146 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.8729 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.2301 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.5803 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.7323 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.8352 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.9871 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.0435 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.7186 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.9016 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.0678 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.17 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.2065 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.7629 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.5251 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.0115 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.9274 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3486 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.7125 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1488 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.79 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5217 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.6224 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4918 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.0962 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.0045 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.8903 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6094 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2899 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.5959 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.0941 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.4628 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.729 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.7141 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.0461 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.5108 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7307 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7757 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7152 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3299 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.2362 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.9071 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.7677 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.089 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1958 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9677 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6625 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1741 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3749 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1931 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4853 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9468 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3644 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8004 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4862 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9498 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9389 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1187 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4997 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3205 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.887 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0574 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2931 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8774 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0133 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5784 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8153 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2503 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.147 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6524 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0338 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7656 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7338 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1299 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8235 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0402 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9822 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0058 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2203 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7916 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9941 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0446 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0179 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9674 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0122 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9574 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.961 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0938 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8487 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0174 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2049 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.396082D+01 0.100674D+02 0.335812D+02 x -0.379791D+01 -0.965334D+01 -0.322001D+02 y 0.166728D+00 0.423779D+00 0.141358D+01 z -0.111180D+01 -0.282592D+01 -0.942626D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.322888D+03 0.478471D+02 0.532371D+02 aniso 0.243870D+03 0.361378D+02 0.402087D+02 xx 0.347917D+03 0.515560D+02 0.573638D+02 yx -0.573436D+02 -0.849745D+01 -0.945468D+01 yy 0.229604D+03 0.340238D+02 0.378566D+02 zx 0.411894D+02 0.610364D+01 0.679121D+01 zy -0.885767D+02 -0.131257D+02 -0.146043D+02 zz 0.391143D+03 0.579614D+02 0.644907D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.22546024 -15.40815770 2.45368309 9 -5.48778551 -20.48989037 3.03757377 9 1.93306584 -17.84206664 -3.51542822 8 -6.99250276 -16.33828885 -3.66087886 7 -7.98053814 -21.60822471 -3.83328116 7 -9.07817085 -21.22478510 -6.10435336 7 -6.12000262 -24.30352305 -6.36938737 7 -11.57924801 -14.41663040 -1.97885720 7 -19.46161237 -9.10978642 -12.83452681 6 -7.89957553 -22.88271852 -7.55311472 6 -6.22405505 -23.44054927 -4.03070753 6 -8.68671748 -20.09894166 -1.67205474 6 -7.03872596 -17.68491988 -1.38026674 6 -8.14421308 -15.99909187 0.78757460 6 -6.55278789 -13.60887574 1.18950561 6 -10.82870326 -15.26579479 0.20932093 6 -15.31445633 -14.25052493 0.26125526 6 -14.12020642 -13.84368599 -2.00334020 6 -18.55743139 -9.92072430 -11.00345393 6 -15.28370665 -12.85567207 -4.32355830 6 -17.91534331 -12.83066690 -4.63928726 6 -18.99659412 -11.86703298 -6.81975565 6 -17.44908007 -10.91475180 -8.74886304 6 -14.81658575 -10.94728547 -8.46266256 6 -13.75493747 -11.90982011 -6.26970773 6 -4.32111115 -18.43263869 -0.78051378 6 -2.36865044 -17.78231199 -2.43028177 6 0.09544087 -18.49552592 -1.89341997 6 0.72533315 -19.85635236 0.25545021 6 -1.20194256 -20.51863485 1.91676132 6 -3.66197667 -19.80398119 1.37591304 1 -8.35226986 -23.08067240 -9.53651408 1 -5.10113719 -24.07900998 -2.44781766 1 -8.67102689 -15.60489124 -3.87583311 1 -8.13776239 -17.11402077 2.52800333 1 -17.26247753 -13.89750164 0.76066239 1 -19.13583539 -13.60358224 -3.18363293 1 -21.03335791 -11.86067056 -7.05079720 1 -13.61971629 -10.21402295 -9.95671537 1 -11.71897637 -11.92408366 -6.04075353 1 -2.79566300 -16.72530957 -4.12939163 1 2.67356659 -20.38109600 0.61106820 1 -0.82253507 -21.58094574 3.62779132 1 -8.56500985 -21.26195689 0.02719046 1 -10.65640380 -19.55975237 -1.96228475 1 -6.44203025 -12.52514167 -0.56368112 1 -7.39494966 -12.41784638 2.65234017 1 -4.63632100 -14.10219098 1.77929191 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.396082D+01 0.100674D+02 0.335812D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.396082D+01 0.100674D+02 0.335812D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.322888D+03 0.478471D+02 0.532371D+02 aniso 0.243870D+03 0.361378D+02 0.402087D+02 xx 0.369595D+03 0.547683D+02 0.609379D+02 yx -0.622644D+02 -0.922663D+01 -0.102660D+02 yy 0.219061D+03 0.324615D+02 0.361183D+02 zx 0.514978D+02 0.763119D+01 0.849085D+01 zy -0.719941D+02 -0.106684D+02 -0.118702D+02 zz 0.380009D+03 0.563115D+02 0.626550D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\04-Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.9622559764,7.9764507005 ,6.689522881\F,-2.0187555277,10.8039204993,2.7897910995\F,2.3698933874 ,9.3824838348,-0.0612418901\O,1.0862749501,8.4357216381,4.4558169134\N ,1.1141581879,11.2002747059,5.1001573142\N,2.0962886907,10.9287530217, 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